(1S,12R,13S)-1,13-dihydroxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,14,17-pentaen-16-one

• ChemBase ID: 306254
• Molecular Formular: C16H12O7
• Molecular Mass: 316.26228
• Monoisotopic Mass: 316.05830272
• SMILES: C1(=O)C=C[C@]2(C(=C1)OC[C@@]1([C@H]2Oc2c1cc1c(c2)OCO1)O)O
• Canonical SMILES: O=C1C=C[C@]2(C(=C1)OC[C@@]1([C@H]2Oc2c1cc1c(c2)OCO1)O)O
• InChI: InChI=1S/C16H12O7/c17-8-1-2-15(18)13(3-8)20-6-16(19)9-4-11-12(22-7-21-11)5-10(9)23-14(15)16/h1-5,14,18-19H,6-7H2/t14-,15+,16+/m0/s1
• InChIKey: GLFFSZJIPRAXLU-ARFHVFGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,12R,13S)-1,13-dihydroxy-5,7,11,19-tetraoxapentacyclo[10.8.0.0^2,^1^0.0^4,^8.0^1^3,^1^8]icosa-2(10),3,8,14,17-pentaen-16-one
• IUPAC Traditional name: (1S,12R,13S)-1,13-dihydroxy-5,7,11,19-tetraoxapentacyclo[10.8.0.0^2,^1^0.0^4,^8.0^1^3,^1^8]icosa-2(10),3,8,14,17-pentaen-16-one
• Synonyms: BBP03046

CALCULATED PROPERTIES

• Acid pKa: 11.717731
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.025127148
• LogD (pH = 7.4): -0.025147758
• Log P: -0.025126884
• Molar Refractivity: 76.7556 cm^3
• Polarizability: 29.518013 Å^3
• Polar Surface Area: 94.45 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder