6-[6-[(6aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]hexyl]-6,9-dimethyl-3-pentylbenzo[c]chromen-1-ol

C42H54O4 — CID 137474886

About 6-[6-[(6aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]hexyl]-6,9-dimethyl-3-pentylbenzo[c]chromen-1-ol

6-[6-[(6aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]hexyl]-6,9-dimethyl-3-pentylbenzo[c]chromen-1-ol (PubChem CID 137474886) has the molecular formula C42H54O4 and a molecular weight of 622.89 g/mol. Its IUPAC name is 6-[6-[(6aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]hexyl]-6,9-dimethyl-3-pentylbenzo[c]chromen-1-ol.

Molecular Properties

• Compound Name: 6-[6-[(6aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]hexyl]-6,9-dimethyl-3-pentylbenzo[c]chromen-1-ol
• PubChem CID: 137474886
• Molecular Formula: C42H54O4
• Molecular Weight: 622.89 g/mol
• Exact Mass: 622.40
• IUPAC Name: 6-[6-[(6aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]hexyl]-6,9-dimethyl-3-pentylbenzo[c]chromen-1-ol
• SMILES: CCCCCc1cc(O)c2c(c1)OC(C)(CCCCCCc1cc(O)c3c(c1)OC(C)(C)[C@@H]1CC=C(C)CC31)c1ccc(C)cc1-2
• InChI: InChI=1S/C42H54O4/c1-7-8-11-14-29-23-36(44)40-32-22-28(3)17-19-34(32)42(6,46-38(40)26-29)20-13-10-9-12-15-30-24-35(43)39-31-21-27(2)16-18-33(31)41(4,5)45-37(39)25-30/h16-17,19,22-26,31,33,43-44H,7-15,18,20-21H2,1-6H3/t31?,33-,42?/m1/s1
• InChIKey: FCNVPYWSAVDLDR-GULIXYOLSA-N
• XLogP: 11.22
• TPSA: 58.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.89
LogP ≤ 5	11.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[6-[(6aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]hexyl]-6,9-dimethyl-3-pentylbenzo[c]chromen-1-ol?

The IUPAC name of 6-[6-[(6aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]hexyl]-6,9-dimethyl-3-pentylbenzo[c]chromen-1-ol (CID 137474886) is 6-[6-[(6aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]hexyl]-6,9-dimethyl-3-pentylbenzo[c]chromen-1-ol.

What is the SMILES notation for 6-[6-[(6aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]hexyl]-6,9-dimethyl-3-pentylbenzo[c]chromen-1-ol?

The canonical SMILES for 6-[6-[(6aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]hexyl]-6,9-dimethyl-3-pentylbenzo[c]chromen-1-ol is CCCCCc1cc(O)c2c(c1)OC(C)(CCCCCCc1cc(O)c3c(c1)OC(C)(C)[C@@H]1CC=C(C)CC31)c1ccc(C)cc1-2.

What is the InChIKey of 6-[6-[(6aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]hexyl]-6,9-dimethyl-3-pentylbenzo[c]chromen-1-ol?

The InChIKey is FCNVPYWSAVDLDR-GULIXYOLSA-N. The full InChI is InChI=1S/C42H54O4/c1-7-8-11-14-29-23-36(44)40-32-22-28(3)17-19-34(32)42(6,46-38(40)26-29)20-13-10-9-12-15-30-24-35(43)39-31-21-27(2)16-18-33(31)41(4,5)45-37(39)25-30/h16-17,19,22-26,31,33,43-44H,7-15,18,20-21H2,1-6H3/t31?,33-,42?/m1/s1.

What are the key properties of 6-[6-[(6aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]hexyl]-6,9-dimethyl-3-pentylbenzo[c]chromen-1-ol?

6-[6-[(6aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]hexyl]-6,9-dimethyl-3-pentylbenzo[c]chromen-1-ol has a molecular weight of 622.89 g/mol, XLogP of 11.22, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-[(6aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]hexyl]-6,9-dimethyl-3-pentylbenzo[c]chromen-1-ol is sourced from PubChem (CID 137474886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).