[(3aR,4R,6aR,8S,9S,9aR,9bR)-9-methyl-3,6-dimethylidene-2-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-4-yl] (2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoate

C30H38O12 — CID 163026673

About [(3aR,4R,6aR,8S,9S,9aR,9bR)-9-methyl-3,6-dimethylidene-2-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-4-yl] (2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoate

[(3aR,4R,6aR,8S,9S,9aR,9bR)-9-methyl-3,6-dimethylidene-2-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-4-yl] (2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoate (PubChem CID 163026673) has the molecular formula C30H38O12 and a molecular weight of 590.62 g/mol. Its IUPAC name is [(3aR,4R,6aR,8S,9S,9aR,9bR)-9-methyl-3,6-dimethylidene-2-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-4-yl] (2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

• Compound Name: [(3aR,4R,6aR,8S,9S,9aR,9bR)-9-methyl-3,6-dimethylidene-2-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-4-yl] (2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoate
• PubChem CID: 163026673
• Molecular Formula: C30H38O12
• Molecular Weight: 590.62 g/mol
• Exact Mass: 590.24
• IUPAC Name: [(3aR,4R,6aR,8S,9S,9aR,9bR)-9-methyl-3,6-dimethylidene-2-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-4-yl] (2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoate
• SMILES: C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)[C@H](O)Cc1ccc(O)cc1)CC(=C)[C@@H]1C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)[C@H]21
• InChI: InChI=1S/C30H38O12/c1-12-8-20(39-29(38)18(33)9-15-4-6-16(32)7-5-15)23-14(3)28(37)42-27(23)22-13(2)19(10-17(12)22)40-30-26(36)25(35)24(34)21(11-31)41-30/h4-7,13,17-27,30-36H,1,3,8-11H2,2H3/t13-,17+,18-,19+,20-,21-,22+,23-,24-,25+,26-,27-,30-/m1/s1
• InChIKey: ADEUTDBYJNLORF-QEKQNJAVSA-N
• XLogP: -0.28
• TPSA: 192.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	590.62
LogP ≤ 5	-0.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6aR,8S,9S,9aR,9bR)-9-methyl-3,6-dimethylidene-2-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-4-yl] (2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoate?

The IUPAC name of [(3aR,4R,6aR,8S,9S,9aR,9bR)-9-methyl-3,6-dimethylidene-2-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-4-yl] (2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoate (CID 163026673) is [(3aR,4R,6aR,8S,9S,9aR,9bR)-9-methyl-3,6-dimethylidene-2-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-4-yl] (2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoate.

What is the SMILES notation for [(3aR,4R,6aR,8S,9S,9aR,9bR)-9-methyl-3,6-dimethylidene-2-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-4-yl] (2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoate?

The canonical SMILES for [(3aR,4R,6aR,8S,9S,9aR,9bR)-9-methyl-3,6-dimethylidene-2-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-4-yl] (2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoate is C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)[C@H](O)Cc1ccc(O)cc1)CC(=C)[C@@H]1C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)[C@H]21.

What is the InChIKey of [(3aR,4R,6aR,8S,9S,9aR,9bR)-9-methyl-3,6-dimethylidene-2-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-4-yl] (2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoate?

The InChIKey is ADEUTDBYJNLORF-QEKQNJAVSA-N. The full InChI is InChI=1S/C30H38O12/c1-12-8-20(39-29(38)18(33)9-15-4-6-16(32)7-5-15)23-14(3)28(37)42-27(23)22-13(2)19(10-17(12)22)40-30-26(36)25(35)24(34)21(11-31)41-30/h4-7,13,17-27,30-36H,1,3,8-11H2,2H3/t13-,17+,18-,19+,20-,21-,22+,23-,24-,25+,26-,27-,30-/m1/s1.

What are the key properties of [(3aR,4R,6aR,8S,9S,9aR,9bR)-9-methyl-3,6-dimethylidene-2-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-4-yl] (2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoate?

[(3aR,4R,6aR,8S,9S,9aR,9bR)-9-methyl-3,6-dimethylidene-2-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-4-yl] (2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoate has a molecular weight of 590.62 g/mol, XLogP of -0.28, 7 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,4R,6aR,8S,9S,9aR,9bR)-9-methyl-3,6-dimethylidene-2-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-4-yl] (2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 163026673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).