[(8aR,9S)-5,7,7-trimethyl-3-oxo-1,4,6,8,8a,9-hexahydroazuleno[5,6-c]furan-9-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate

C31H33NO6 — CID 510192

About [(8aR,9S)-5,7,7-trimethyl-3-oxo-1,4,6,8,8a,9-hexahydroazuleno[5,6-c]furan-9-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate

[(8aR,9S)-5,7,7-trimethyl-3-oxo-1,4,6,8,8a,9-hexahydroazuleno[5,6-c]furan-9-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate (PubChem CID 510192) has the molecular formula C31H33NO6 and a molecular weight of 515.61 g/mol. Its IUPAC name is [(8aR,9S)-5,7,7-trimethyl-3-oxo-1,4,6,8,8a,9-hexahydroazuleno[5,6-c]furan-9-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate.

Molecular Properties

• Compound Name: [(8aR,9S)-5,7,7-trimethyl-3-oxo-1,4,6,8,8a,9-hexahydroazuleno[5,6-c]furan-9-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate
• PubChem CID: 510192
• Molecular Formula: C31H33NO6
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.23
• IUPAC Name: [(8aR,9S)-5,7,7-trimethyl-3-oxo-1,4,6,8,8a,9-hexahydroazuleno[5,6-c]furan-9-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate
• SMILES: CC1=C2CC(C)(C)C[C@H]2[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c2ccccc2)c2ccccc2)C2=C(C1)C(=O)OC2
• InChI: InChI=1S/C31H33NO6/c1-18-14-21-24(17-37-29(21)35)27(23-16-31(2,3)15-22(18)23)38-30(36)26(33)25(19-10-6-4-7-11-19)32-28(34)20-12-8-5-9-13-20/h4-13,23,25-27,33H,14-17H2,1-3H3,(H,32,34)/t23-,25+,26-,27+/m1/s1
• InChIKey: LQKSDYDZWPZXSP-ZJHRHMSFSA-N
• XLogP: 4.44
• TPSA: 101.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(8aR,9S)-5,7,7-trimethyl-3-oxo-1,4,6,8,8a,9-hexahydroazuleno[5,6-c]furan-9-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate?

The IUPAC name of [(8aR,9S)-5,7,7-trimethyl-3-oxo-1,4,6,8,8a,9-hexahydroazuleno[5,6-c]furan-9-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate (CID 510192) is [(8aR,9S)-5,7,7-trimethyl-3-oxo-1,4,6,8,8a,9-hexahydroazuleno[5,6-c]furan-9-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate.

What is the SMILES notation for [(8aR,9S)-5,7,7-trimethyl-3-oxo-1,4,6,8,8a,9-hexahydroazuleno[5,6-c]furan-9-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate?

The canonical SMILES for [(8aR,9S)-5,7,7-trimethyl-3-oxo-1,4,6,8,8a,9-hexahydroazuleno[5,6-c]furan-9-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate is CC1=C2CC(C)(C)C[C@H]2[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c2ccccc2)c2ccccc2)C2=C(C1)C(=O)OC2.

What is the InChIKey of [(8aR,9S)-5,7,7-trimethyl-3-oxo-1,4,6,8,8a,9-hexahydroazuleno[5,6-c]furan-9-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate?

The InChIKey is LQKSDYDZWPZXSP-ZJHRHMSFSA-N. The full InChI is InChI=1S/C31H33NO6/c1-18-14-21-24(17-37-29(21)35)27(23-16-31(2,3)15-22(18)23)38-30(36)26(33)25(19-10-6-4-7-11-19)32-28(34)20-12-8-5-9-13-20/h4-13,23,25-27,33H,14-17H2,1-3H3,(H,32,34)/t23-,25+,26-,27+/m1/s1.

What are the key properties of [(8aR,9S)-5,7,7-trimethyl-3-oxo-1,4,6,8,8a,9-hexahydroazuleno[5,6-c]furan-9-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate?

[(8aR,9S)-5,7,7-trimethyl-3-oxo-1,4,6,8,8a,9-hexahydroazuleno[5,6-c]furan-9-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate has a molecular weight of 515.61 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(8aR,9S)-5,7,7-trimethyl-3-oxo-1,4,6,8,8a,9-hexahydroazuleno[5,6-c]furan-9-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate is sourced from PubChem (CID 510192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).