(3aS,6S,11aS,11bR)-2-ethyl-6-[4-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C27H27NO6 — CID 6666157

About (3aS,6S,11aS,11bR)-2-ethyl-6-[4-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

(3aS,6S,11aS,11bR)-2-ethyl-6-[4-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6666157) has the molecular formula C27H27NO6 and a molecular weight of 461.51 g/mol. Its IUPAC name is (3aS,6S,11aS,11bR)-2-ethyl-6-[4-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: (3aS,6S,11aS,11bR)-2-ethyl-6-[4-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 6666157
• Molecular Formula: C27H27NO6
• Molecular Weight: 461.51 g/mol
• Exact Mass: 461.18
• IUPAC Name: (3aS,6S,11aS,11bR)-2-ethyl-6-[4-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: CCN1C(=O)[C@H]2[C@H](CC=C3[C@H](c4ccc(OCCO)cc4)C4=C(C[C@H]32)C(=O)C=C(C)C4=O)C1=O
• InChI: InChI=1S/C27H27NO6/c1-3-28-26(32)18-9-8-17-19(23(18)27(28)33)13-20-21(30)12-14(2)25(31)24(20)22(17)15-4-6-16(7-5-15)34-11-10-29/h4-8,12,18-19,22-23,29H,3,9-11,13H2,1-2H3/t18-,19+,22-,23-/m0/s1
• InChIKey: GWBSUHFYJWZVIS-YDLSIGKMSA-N
• XLogP: 2.51
• TPSA: 100.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.51
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,6S,11aS,11bR)-2-ethyl-6-[4-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of (3aS,6S,11aS,11bR)-2-ethyl-6-[4-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6666157) is (3aS,6S,11aS,11bR)-2-ethyl-6-[4-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

What is the SMILES notation for (3aS,6S,11aS,11bR)-2-ethyl-6-[4-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for (3aS,6S,11aS,11bR)-2-ethyl-6-[4-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is CCN1C(=O)[C@H]2[C@H](CC=C3[C@H](c4ccc(OCCO)cc4)C4=C(C[C@H]32)C(=O)C=C(C)C4=O)C1=O.

What is the InChIKey of (3aS,6S,11aS,11bR)-2-ethyl-6-[4-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is GWBSUHFYJWZVIS-YDLSIGKMSA-N. The full InChI is InChI=1S/C27H27NO6/c1-3-28-26(32)18-9-8-17-19(23(18)27(28)33)13-20-21(30)12-14(2)25(31)24(20)22(17)15-4-6-16(7-5-15)34-11-10-29/h4-8,12,18-19,22-23,29H,3,9-11,13H2,1-2H3/t18-,19+,22-,23-/m0/s1.

What are the key properties of (3aS,6S,11aS,11bR)-2-ethyl-6-[4-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

(3aS,6S,11aS,11bR)-2-ethyl-6-[4-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 461.51 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6S,11aS,11bR)-2-ethyl-6-[4-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6666157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).