Cas no 1040744-02-2 (nigrospoxydon C)
nigrospoxydon C structure
Product Name:nigrospoxydon C
CAS No:1040744-02-2
MF:C14H14O7
MW:294.256764888763
CID:2072162
PubChem ID:25016664
Update Time:2025-04-21
nigrospoxydon C Chemical and Physical Properties
Names and Identifiers
-
- nigrospoxydon C
- (+)-Nigrospoxydon C
- (1R,5R,6S)-5,6-Dihydroxy-3-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl 3-hydroxybenzoic acid
- [(1R,5R,6S)-5,6-dihydroxy-3-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl] 3-hydroxybenzoate
- ((1R,5R,6S)-5,6-dihydroxy-3-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl) 3-hydroxybenzoate
- 1040744-02-2
- CHEMBL497687
- CHEBI:217988
-
- Inchi： 1S/C14H14O7/c15-6-8-5-10(17)12(19)13(11(8)18)21-14(20)7-2-1-3-9(16)4-7/h1-5,10,12-13,15-17,19H,6H2
- InChI Key： SNBAWTHXVVSPPU-UHFFFAOYSA-N
- SMILES： OCC1C(=O)C(OC(C2C=C(O)C=CC=2)=O)C(O)C(O)C=1
Computed Properties
- Exact Mass: 294.07395278Da
- Monoisotopic Mass: 294.07395278Da
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 4
- Hydrogen Bond Acceptor Count: 7
- Heavy Atom Count: 21
- Rotatable Bond Count: 4
- Complexity: 445
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 3
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: -0.872999999999999
- Topological Polar Surface Area: 124?2
nigrospoxydon C Related Literature
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Patricia A. A. M. Vaz,Jo?o Rocha,Artur M. S. Silva New J. Chem., 2016,40, 8198-8201
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Karl Crowley,Eimer O'Malley,Aoife Morrin,Malcolm R. Smyth,Anthony J. Killard Analyst, 2008,133, 391-399
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Suji Lee,Min Su Han Chem. Commun., 2021,57, 9450-9453
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James D. Kirkham,Patrick M. Delaney,George J. Ellames,Eleanor C. Row,Joseph P. A. Harrity Chem. Commun., 2010,46, 5154-5156
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Felix Witte,Philipp Rietsch,Nithiya Nirmalananthan-Budau,Florian Weigert,Jan P. G?tze,Ute Resch-Genger,Siegfried Eigler,Beate Paulus Phys. Chem. Chem. Phys., 2021,23, 17521-17529
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