Cas no 7044-42-0 ((3'R,5'R)-3'-hydroxy-beta,kappa-caroten-6'-one)
7044-42-0 structure
Product Name:(3'R,5'R)-3'-hydroxy-beta,kappa-caroten-6'-one
CAS No:7044-42-0
MF:C40H56O2
MW:568.871452331543
CID:1743971
PubChem ID:14515709
Update Time:2024-03-01
(3'R,5'R)-3'-hydroxy-beta,kappa-caroten-6'-one Chemical and Physical Properties
Names and Identifiers
-
- (3'R,5'R)-3'-hydroxy-beta,kappa-caroten-6'-one
- (3'R,5'R)-3'-Hydroxy-b,k-caroten-6'-one
- (3'R,5'R)-3'-hydroxy-β,κ-caroten-6'-one
- β,κ-caroten-6'-one, 3'-hydroxy-, (3'R,5'R)-
- LogP
- (2E,4E,6E,8E,10E,12E,14E,16E,18E)-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethyl-19-(2,6,6-trimethylcyclohexen-1-yl)nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one
- 7044-42-0
- SCHEMBL983604
- Cryptocapsin
- Q63408946
- CHEBI:176096
- LMPR01070049
- DTXSID001317913
- (3'S,5'R)-3'-Hydroxy-beta,kappa-caroten-6'-one
-
- Inchi： 1S/C40H56O2/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-27-38(36,6)7)16-11-12-17-31(2)19-14-21-33(4)24-26-37(42)40(10)29-35(41)28-39(40,8)9/h11-14,16-21,23-26,35,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t35-,40-/m0/s1
- InChI Key： ITZNDVRDABSNRE-VUWSZMCHSA-N
- SMILES： O[C@@H]1C[C@](C(/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C)CCCC2(C)C)/C)/C)=O)(C)C(C)(C)C1
Computed Properties
- Exact Mass: 568.428
- Monoisotopic Mass: 568.428
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 42
- Rotatable Bond Count: 11
- Complexity: 1280
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 2
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 9
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 37.3A^2
- XLogP3: 11.9
Experimental Properties
- Density: 0.979
- Boiling Point: 698°C at 760 mmHg
- Flash Point: 286°C
- Refractive Index: 1.553
(3'R,5'R)-3'-hydroxy-beta,kappa-caroten-6'-one Related Literature
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1. An all-solid-state imprinted polymer-based potentiometric sensor for determination of bisphenol S?Rongning Liang,Tanji Yin,Ruiqing Yao,Wei Qin RSC Adv., 2016,6, 73308-73312
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Huifang Yang,Haoran Guo,Peidong Fan,Xinpan Li,Wenlu Ren,Rui Song Nanoscale, 2020,12, 7024-7034
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Yang Xu,Min Wang,Donghui Wei,Rongqiang Tian,Zheng Duan,Fran?ois Mathey Dalton Trans., 2019,48, 5523-5526
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Stephen P. Fletcher,Richard B. C. Jagt,Ben L. Feringa Chem. Commun., 2007, 2578-2580
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