[(2R,3R,4S,4aR,12aS)-3,4-bis(acetyloxy)-6,11-dioxo-3,4,4a,6,11,12a-hexahydro-2H-1,5-dioxa-12-thiatetracen-2-yl]methyl acetate

• ChemBase ID: 181132
• Molecular Formular: C22H20O10S
• Molecular Mass: 476.4532
• Monoisotopic Mass: 476.07771784
• SMILES: C12=C(O[C@H]3[C@H](S1)O[C@@H]([C@H]([C@@H]3OC(=O)C)OC(=O)C)COC(=O)C)C(=O)c1c(C2=O)cccc1
• Canonical SMILES: CC(=O)O[C@@H]1[C@H]2OC3=C(S[C@@H]2O[C@@H]([C@H]1OC(=O)C)COC(=O)C)C(=O)c1c(C3=O)cccc1
• InChI: InChI=1S/C22H20O10S/c1-9(23)28-8-14-17(29-10(2)24)19(30-11(3)25)20-22(31-14)33-21-16(27)13-7-5-4-6-12(13)15(26)18(21)32-20/h4-7,14,17,19-20,22H,8H2,1-3H3/t14-,17-,19+,20-,22+/m1/s1
• InChIKey: NJUKYOCSAOODHG-NUMOICBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4S,4aR,12aS)-3,4-bis(acetyloxy)-6,11-dioxo-3,4,4a,6,11,12a-hexahydro-2H-1,5-dioxa-12-thiatetracen-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3R,4S,4aR,12aS)-3,4-bis(acetyloxy)-6,11-dioxo-3,4,4a,12a-tetrahydro-2H-1,5-dioxa-12-thiatetracen-2-yl]methyl acetate

Database IDs

• PubChem SID: 164237042
• PubChem CID: 15714633

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.5103058
• LogD (pH = 7.4): 0.5103058
• Log P: 0.5103058
• Molar Refractivity: 112.7435 cm^3
• Polarizability: 44.481613 Å^3
• Polar Surface Area: 131.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds