[(2S,3R,4S,5S,6R)-2-[(3R,4S,6aR,8S,9aR,9bR)-4-hydroxy-3-methyl-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

C30H36O11 — CID 102508257

About [(2S,3R,4S,5S,6R)-2-[(3R,4S,6aR,8S,9aR,9bR)-4-hydroxy-3-methyl-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

[(2S,3R,4S,5S,6R)-2-[(3R,4S,6aR,8S,9aR,9bR)-4-hydroxy-3-methyl-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 102508257) has the molecular formula C30H36O11 and a molecular weight of 572.61 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-2-[(3R,4S,6aR,8S,9aR,9bR)-4-hydroxy-3-methyl-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5S,6R)-2-[(3R,4S,6aR,8S,9aR,9bR)-4-hydroxy-3-methyl-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• PubChem CID: 102508257
• Molecular Formula: C30H36O11
• Molecular Weight: 572.61 g/mol
• Exact Mass: 572.23
• IUPAC Name: [(2S,3R,4S,5S,6R)-2-[(3R,4S,6aR,8S,9aR,9bR)-4-hydroxy-3-methyl-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES: C=C1[C@H]2[C@@H](C[C@@H]1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1)C(=C)C[C@H](O)C1C(C)C(=O)O[C@@H]12
• InChI: InChI=1S/C30H36O11/c1-12-8-20(34)24-14(3)30(38)41-28(24)23-13(2)17(10-16(12)23)27-29(26(37)25(36)21(11-31)39-27)40-22(35)7-5-15-4-6-18(32)19(33)9-15/h4-7,9,14,16-17,20-21,23-29,31-34,36-37H,1-2,8,10-11H2,3H3/b7-5+/t14?,16-,17-,20-,21+,23-,24?,25+,26-,27-,28+,29+/m0/s1
• InChIKey: VRTRMAMIWUANPQ-SURZQABDSA-N
• XLogP: 0.81
• TPSA: 183.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	572.61
LogP ≤ 5	0.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-2-[(3R,4S,6aR,8S,9aR,9bR)-4-hydroxy-3-methyl-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?

The IUPAC name of [(2S,3R,4S,5S,6R)-2-[(3R,4S,6aR,8S,9aR,9bR)-4-hydroxy-3-methyl-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 102508257) is [(2S,3R,4S,5S,6R)-2-[(3R,4S,6aR,8S,9aR,9bR)-4-hydroxy-3-methyl-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [(2S,3R,4S,5S,6R)-2-[(3R,4S,6aR,8S,9aR,9bR)-4-hydroxy-3-methyl-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?

The canonical SMILES for [(2S,3R,4S,5S,6R)-2-[(3R,4S,6aR,8S,9aR,9bR)-4-hydroxy-3-methyl-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is C=C1[C@H]2[C@@H](C[C@@H]1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1)C(=C)C[C@H](O)C1C(C)C(=O)O[C@@H]12.

What is the InChIKey of [(2S,3R,4S,5S,6R)-2-[(3R,4S,6aR,8S,9aR,9bR)-4-hydroxy-3-methyl-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?

The InChIKey is VRTRMAMIWUANPQ-SURZQABDSA-N. The full InChI is InChI=1S/C30H36O11/c1-12-8-20(34)24-14(3)30(38)41-28(24)23-13(2)17(10-16(12)23)27-29(26(37)25(36)21(11-31)39-27)40-22(35)7-5-15-4-6-18(32)19(33)9-15/h4-7,9,14,16-17,20-21,23-29,31-34,36-37H,1-2,8,10-11H2,3H3/b7-5+/t14?,16-,17-,20-,21+,23-,24?,25+,26-,27-,28+,29+/m0/s1.

What are the key properties of [(2S,3R,4S,5S,6R)-2-[(3R,4S,6aR,8S,9aR,9bR)-4-hydroxy-3-methyl-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?

[(2S,3R,4S,5S,6R)-2-[(3R,4S,6aR,8S,9aR,9bR)-4-hydroxy-3-methyl-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 572.61 g/mol, XLogP of 0.81, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5S,6R)-2-[(3R,4S,6aR,8S,9aR,9bR)-4-hydroxy-3-methyl-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 102508257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).