(2R,3S,4S,4aR,12aS)-3,4-dihydroxy-2-(hydroxymethyl)-3,4,4a,6,11,12a-hexahydro-2H-1,5-dioxa-12-thiatetracene-6,11-dione

• ChemBase ID: 182982
• Molecular Formular: C16H14O7S
• Molecular Mass: 350.34316
• Monoisotopic Mass: 350.04602379
• SMILES: C12=C(O[C@H]3[C@H](S1)O[C@@H]([C@H]([C@@H]3O)O)CO)C(=O)c1c(C2=O)cccc1
• Canonical SMILES: OC[C@H]1O[C@H]2SC3=C(O[C@@H]2[C@H]([C@@H]1O)O)C(=O)c1c(C3=O)cccc1
• InChI: InChI=1S/C16H14O7S/c17-5-8-11(20)12(21)14-16(22-8)24-15-10(19)7-4-2-1-3-6(7)9(18)13(15)23-14/h1-4,8,11-12,14,16-17,20-21H,5H2/t8-,11-,12+,14-,16+/m1/s1
• InChIKey: VWUYXIYVXWUEKE-MXHIOEFQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4S,4aR,12aS)-3,4-dihydroxy-2-(hydroxymethyl)-3,4,4a,6,11,12a-hexahydro-2H-1,5-dioxa-12-thiatetracene-6,11-dione
• IUPAC Traditional name: (2R,3S,4S,4aR,12aS)-3,4-dihydroxy-2-(hydroxymethyl)-3,4,4a,12a-tetrahydro-2H-1,5-dioxa-12-thiatetracene-6,11-dione

Database IDs

• PubChem SID: 164238892
• PubChem CID: 7075857

CALCULATED PROPERTIES

• Acid pKa: 12.728268
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.8130704
• LogD (pH = 7.4): -0.81307244
• Log P: -0.8130704
• Molar Refractivity: 85.289 cm^3
• Polarizability: 32.911724 Å^3
• Polar Surface Area: 113.29 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds