(1S,10S)-15-[(2S)-2,3-dihydroxy-3-methylbutyl]-14-methoxy-8,17-dioxatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,11(16),12,14-hexaene-5,10-diol

• ChemBase ID: 306186
• Molecular Formular: C21H24O7
• Molecular Mass: 388.41106
• Monoisotopic Mass: 388.15220311
• SMILES: c1(ccc2c(c1)OC[C@@]1([C@H]2Oc2c1ccc(c2C[C@@H](C(C)(C)O)O)OC)O)O
• Canonical SMILES: COc1ccc2c(c1C[C@@H](C(O)(C)C)O)O[C@@H]1[C@@]2(O)COc2c1ccc(c2)O
• InChI: InChI=1S/C21H24O7/c1-20(2,24)17(23)9-13-15(26-3)7-6-14-18(13)28-19-12-5-4-11(22)8-16(12)27-10-21(14,19)25/h4-8,17,19,22-25H,9-10H2,1-3H3/t17-,19-,21+/m0/s1
• InChIKey: TWRMBVPWOVPEPJ-HFSMHLIXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,10S)-15-[(2S)-2,3-dihydroxy-3-methylbutyl]-14-methoxy-8,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-2,4,6,11(16),12,14-hexaene-5,10-diol
• IUPAC Traditional name: (1S,10S)-15-[(2S)-2,3-dihydroxy-3-methylbutyl]-14-methoxy-8,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-2,4,6,11(16),12,14-hexaene-5,10-diol
• Synonyms: Orientanol A

Database IDs

• CAS Number: 190381-82-9

CALCULATED PROPERTIES

• Acid pKa: 9.413482
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 1.4421185
• LogD (pH = 7.4): 1.4380071
• Log P: 1.4421712
• Molar Refractivity: 100.7394 cm^3
• Polarizability: 39.49459 Å^3
• Polar Surface Area: 108.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder