Cas no 88551-87-5 (1(3H)-Isobenzofuranone,3-butylidene-4,5,6,7-tetrahydro-6,7-dihydroxy-, (3Z,6R,7R)-rel-)
88551-87-5 structure
Product Name:1(3H)-Isobenzofuranone,3-butylidene-4,5,6,7-tetrahydro-6,7-dihydroxy-, (3Z,6R,7R)-rel-
CAS No:88551-87-5
MF:C12H16O4
MW:224.253044128418
CID:629024
PubChem ID:11521428
Update Time:2025-04-19
1(3H)-Isobenzofuranone,3-butylidene-4,5,6,7-tetrahydro-6,7-dihydroxy-, (3Z,6R,7R)-rel- Chemical and Physical Properties
Names and Identifiers
-
- 1(3H)-Isobenzofuranone,3-butylidene-4,5,6,7-tetrahydro-6,7-dihydroxy-, (3Z,6R,7R)-rel-
- Ligustilidiol
- C12H16O4
- 1(3H)-ISOBENZOFURANONE, 3-BUTYLIDENE-4,5,6,7-TETRAHYDRO-6,7-DIHYDROXY-, (3Z,6.ALPHA.,7.BETA.)-
- s3275
- 1(3H)-Isobenzofuranone, 3-butylidene-4,5,6,7-tetrahydro-6,7-dihydroxy-, (3Z,6R,7R)-rel-
- HY-N0745
- 12PJ07292V
- senkyunolide I
- CS-0009777
- MFCD20527301
- Senkyunolide-I
- 1(3H)-Isobenzofuranone, 3-butylidene-4,5,6,7-tetrahydro-6,7-dihydroxy-, (3Z,6alpha,7beta)-
- Ligustilidiol, (Z)-
- Q27251426
- UNII-12PJ07292V
- (3Z,6R,7R)-3-Butylidene-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one
- Trans-6,7-dihydroxyligustilide
- (Z)-Ligustilidiol
- 88551-87-5
- SCHEMBL11967648
- (3Z,6S,7S)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one
- AKOS037514838
- DTXSID001317406
- MS-23261
- 94596-28-8
-
- Inchi： 1S/C12H16O4/c1-2-3-4-9-7-5-6-8(13)11(14)10(7)12(15)16-9/h4,8,11,13-14H,2-3,5-6H2,1H3/b9-4-/t8-,11+/m0/s1
- InChI Key： DQNGMIQSXNGHOA-JXQVETIVSA-N
- SMILES： O1C(C2=C(/C/1=C/CCC)CC[C@@H]([C@H]2O)O)=O
Computed Properties
- Exact Mass: 224.10485899g/mol
- Monoisotopic Mass: 224.10485899g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 16
- Rotatable Bond Count: 2
- Complexity: 367
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 2
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 1
- Undefined Bond Stereocenter Count: 0
- XLogP3: 0.5
- Topological Polar Surface Area: 66.8?2
1(3H)-Isobenzofuranone,3-butylidene-4,5,6,7-tetrahydro-6,7-dihydroxy-, (3Z,6R,7R)-rel- Related Literature
-
Zhixia Liu,Tingjian Chen,Floyd E. Romesberg Chem. Sci., 2017,8, 8179-8182
-
Hanie Hashtroudi,Ian D. R. Mackinnon J. Mater. Chem. C, 2020,8, 13108-13126
-
Norihito Fukui,Keisuke Fujimoto,Hideki Yorimitsu,Atsuhiro Osuka Dalton Trans., 2017,46, 13322-13341
-
J. Matthew Kurley,Phillip W. Halstenberg,Abbey McAlister,Stephen Raiman,Richard T. Mayes RSC Adv., 2019,9, 25602-25608
-
Chung-Sung Yang,Mong-Shian Shih,Fang-Yi Chang New J. Chem., 2006,30, 729-735
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