bis[(3aR,5R,5aS,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-9-yl] butanedioate

C34H42O10 — CID 118718675

About bis[(3aR,5R,5aS,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-9-yl] butanedioate

bis[(3aR,5R,5aS,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-9-yl] butanedioate (PubChem CID 118718675) has the molecular formula C34H42O10 and a molecular weight of 610.70 g/mol. Its IUPAC name is bis[(3aR,5R,5aS,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-9-yl] butanedioate.

Molecular Properties

• Compound Name: bis[(3aR,5R,5aS,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-9-yl] butanedioate
• PubChem CID: 118718675
• Molecular Formula: C34H42O10
• Molecular Weight: 610.70 g/mol
• Exact Mass: 610.28
• IUPAC Name: bis[(3aR,5R,5aS,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-9-yl] butanedioate
• SMILES: C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3CCC(=O)[C@@]3(C)[C@@H](OC(=O)CCC(=O)O[C@H]3[C@@H]4C(=C)C(=O)O[C@@H]4C[C@@H](C)[C@@H]4CCC(=O)[C@]43C)[C@H]12
• InChI: InChI=1S/C34H42O10/c1-15-13-21-27(17(3)31(39)41-21)29(33(5)19(15)7-9-23(33)35)43-25(37)11-12-26(38)44-30-28-18(4)32(40)42-22(28)14-16(2)20-8-10-24(36)34(20,30)6/h15-16,19-22,27-30H,3-4,7-14H2,1-2,5-6H3/t15-,16-,19+,20+,21-,22-,27-,28-,29+,30+,33+,34+/m1/s1
• InChIKey: IRJMXSSMIBQWKU-INRAJRDHSA-N
• XLogP: 3.84
• TPSA: 139.34 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.70
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[(3aR,5R,5aS,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-9-yl] butanedioate?

The IUPAC name of bis[(3aR,5R,5aS,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-9-yl] butanedioate (CID 118718675) is bis[(3aR,5R,5aS,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-9-yl] butanedioate.

What is the SMILES notation for bis[(3aR,5R,5aS,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-9-yl] butanedioate?

The canonical SMILES for bis[(3aR,5R,5aS,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-9-yl] butanedioate is C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3CCC(=O)[C@@]3(C)[C@@H](OC(=O)CCC(=O)O[C@H]3[C@@H]4C(=C)C(=O)O[C@@H]4C[C@@H](C)[C@@H]4CCC(=O)[C@]43C)[C@H]12.

What is the InChIKey of bis[(3aR,5R,5aS,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-9-yl] butanedioate?

The InChIKey is IRJMXSSMIBQWKU-INRAJRDHSA-N. The full InChI is InChI=1S/C34H42O10/c1-15-13-21-27(17(3)31(39)41-21)29(33(5)19(15)7-9-23(33)35)43-25(37)11-12-26(38)44-30-28-18(4)32(40)42-22(28)14-16(2)20-8-10-24(36)34(20,30)6/h15-16,19-22,27-30H,3-4,7-14H2,1-2,5-6H3/t15-,16-,19+,20+,21-,22-,27-,28-,29+,30+,33+,34+/m1/s1.

What are the key properties of bis[(3aR,5R,5aS,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-9-yl] butanedioate?

bis[(3aR,5R,5aS,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-9-yl] butanedioate has a molecular weight of 610.70 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for bis[(3aR,5R,5aS,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-9-yl] butanedioate is sourced from PubChem (CID 118718675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).