(3aS,6S,6aS,10aR,11aS,11bR)-2-ethyl-6-[5-(hydroxymethyl)furan-2-yl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

C35H31NO6 — CID 6661521

About (3aS,6S,6aS,10aR,11aS,11bR)-2-ethyl-6-[5-(hydroxymethyl)furan-2-yl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

(3aS,6S,6aS,10aR,11aS,11bR)-2-ethyl-6-[5-(hydroxymethyl)furan-2-yl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6661521) has the molecular formula C35H31NO6 and a molecular weight of 561.63 g/mol. Its IUPAC name is (3aS,6S,6aS,10aR,11aS,11bR)-2-ethyl-6-[5-(hydroxymethyl)furan-2-yl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: (3aS,6S,6aS,10aR,11aS,11bR)-2-ethyl-6-[5-(hydroxymethyl)furan-2-yl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 6661521
• Molecular Formula: C35H31NO6
• Molecular Weight: 561.63 g/mol
• Exact Mass: 561.22
• IUPAC Name: (3aS,6S,6aS,10aR,11aS,11bR)-2-ethyl-6-[5-(hydroxymethyl)furan-2-yl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: CCN1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)C(c4ccccc4)=CC(=O)[C@@]2(c2ccccc2)[C@H]3c2ccc(CO)o2)C1=O
• InChI: InChI=1S/C35H31NO6/c1-2-36-33(40)24-15-14-23-26(30(24)34(36)41)17-27-32(39)25(20-9-5-3-6-10-20)18-29(38)35(27,21-11-7-4-8-12-21)31(23)28-16-13-22(19-37)42-28/h3-14,16,18,24,26-27,30-31,37H,2,15,17,19H2,1H3/t24-,26+,27-,30-,31+,35-/m0/s1
• InChIKey: COXZUPZEYSXVHN-IAIRJUIPSA-N
• XLogP: 4.62
• TPSA: 104.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.63
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aS,6S,6aS,10aR,11aS,11bR)-2-ethyl-6-[5-(hydroxymethyl)furan-2-yl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of (3aS,6S,6aS,10aR,11aS,11bR)-2-ethyl-6-[5-(hydroxymethyl)furan-2-yl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6661521) is (3aS,6S,6aS,10aR,11aS,11bR)-2-ethyl-6-[5-(hydroxymethyl)furan-2-yl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone.

What is the SMILES notation for (3aS,6S,6aS,10aR,11aS,11bR)-2-ethyl-6-[5-(hydroxymethyl)furan-2-yl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for (3aS,6S,6aS,10aR,11aS,11bR)-2-ethyl-6-[5-(hydroxymethyl)furan-2-yl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is CCN1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)C(c4ccccc4)=CC(=O)[C@@]2(c2ccccc2)[C@H]3c2ccc(CO)o2)C1=O.

What is the InChIKey of (3aS,6S,6aS,10aR,11aS,11bR)-2-ethyl-6-[5-(hydroxymethyl)furan-2-yl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is COXZUPZEYSXVHN-IAIRJUIPSA-N. The full InChI is InChI=1S/C35H31NO6/c1-2-36-33(40)24-15-14-23-26(30(24)34(36)41)17-27-32(39)25(20-9-5-3-6-10-20)18-29(38)35(27,21-11-7-4-8-12-21)31(23)28-16-13-22(19-37)42-28/h3-14,16,18,24,26-27,30-31,37H,2,15,17,19H2,1H3/t24-,26+,27-,30-,31+,35-/m0/s1.

What are the key properties of (3aS,6S,6aS,10aR,11aS,11bR)-2-ethyl-6-[5-(hydroxymethyl)furan-2-yl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

(3aS,6S,6aS,10aR,11aS,11bR)-2-ethyl-6-[5-(hydroxymethyl)furan-2-yl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 561.63 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6S,6aS,10aR,11aS,11bR)-2-ethyl-6-[5-(hydroxymethyl)furan-2-yl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6661521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).