6-hydroxy-3-(5-hydroxy-8-methoxy-3,3,7-trimethyl-2-oxocyclopenta[a]naphthalen-1-ylidene)-1,1,7-trimethylphenanthrene-2,9-dione

C34H30O6 — CID 162882617

About 6-hydroxy-3-(5-hydroxy-8-methoxy-3,3,7-trimethyl-2-oxocyclopenta[a]naphthalen-1-ylidene)-1,1,7-trimethylphenanthrene-2,9-dione

6-hydroxy-3-(5-hydroxy-8-methoxy-3,3,7-trimethyl-2-oxocyclopenta[a]naphthalen-1-ylidene)-1,1,7-trimethylphenanthrene-2,9-dione (PubChem CID 162882617) has the molecular formula C34H30O6 and a molecular weight of 534.61 g/mol. Its IUPAC name is 6-hydroxy-3-(5-hydroxy-8-methoxy-3,3,7-trimethyl-2-oxocyclopenta[a]naphthalen-1-ylidene)-1,1,7-trimethylphenanthrene-2,9-dione.

Molecular Properties

• Compound Name: 6-hydroxy-3-(5-hydroxy-8-methoxy-3,3,7-trimethyl-2-oxocyclopenta[a]naphthalen-1-ylidene)-1,1,7-trimethylphenanthrene-2,9-dione
• PubChem CID: 162882617
• Molecular Formula: C34H30O6
• Molecular Weight: 534.61 g/mol
• Exact Mass: 534.20
• IUPAC Name: 6-hydroxy-3-(5-hydroxy-8-methoxy-3,3,7-trimethyl-2-oxocyclopenta[a]naphthalen-1-ylidene)-1,1,7-trimethylphenanthrene-2,9-dione
• SMILES: COc1cc2c3c(cc(O)c2cc1C)C(C)(C)C(=O)C3=C1C=C2C(=CC(=O)c3cc(C)c(O)cc32)C(C)(C)C1=O
• InChI: InChI=1S/C34H30O6/c1-15-8-19-17(11-25(15)35)18-10-22(31(38)33(3,4)23(18)13-26(19)36)30-29-21-12-28(40-7)16(2)9-20(21)27(37)14-24(29)34(5,6)32(30)39/h8-14,35,37H,1-7H3
• InChIKey: FDJUEYSVQAHLKS-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 100.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.61
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-3-(5-hydroxy-8-methoxy-3,3,7-trimethyl-2-oxocyclopenta[a]naphthalen-1-ylidene)-1,1,7-trimethylphenanthrene-2,9-dione?

The IUPAC name of 6-hydroxy-3-(5-hydroxy-8-methoxy-3,3,7-trimethyl-2-oxocyclopenta[a]naphthalen-1-ylidene)-1,1,7-trimethylphenanthrene-2,9-dione (CID 162882617) is 6-hydroxy-3-(5-hydroxy-8-methoxy-3,3,7-trimethyl-2-oxocyclopenta[a]naphthalen-1-ylidene)-1,1,7-trimethylphenanthrene-2,9-dione.

What is the SMILES notation for 6-hydroxy-3-(5-hydroxy-8-methoxy-3,3,7-trimethyl-2-oxocyclopenta[a]naphthalen-1-ylidene)-1,1,7-trimethylphenanthrene-2,9-dione?

The canonical SMILES for 6-hydroxy-3-(5-hydroxy-8-methoxy-3,3,7-trimethyl-2-oxocyclopenta[a]naphthalen-1-ylidene)-1,1,7-trimethylphenanthrene-2,9-dione is COc1cc2c3c(cc(O)c2cc1C)C(C)(C)C(=O)C3=C1C=C2C(=CC(=O)c3cc(C)c(O)cc32)C(C)(C)C1=O.

What is the InChIKey of 6-hydroxy-3-(5-hydroxy-8-methoxy-3,3,7-trimethyl-2-oxocyclopenta[a]naphthalen-1-ylidene)-1,1,7-trimethylphenanthrene-2,9-dione?

The InChIKey is FDJUEYSVQAHLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30O6/c1-15-8-19-17(11-25(15)35)18-10-22(31(38)33(3,4)23(18)13-26(19)36)30-29-21-12-28(40-7)16(2)9-20(21)27(37)14-24(29)34(5,6)32(30)39/h8-14,35,37H,1-7H3.

What are the key properties of 6-hydroxy-3-(5-hydroxy-8-methoxy-3,3,7-trimethyl-2-oxocyclopenta[a]naphthalen-1-ylidene)-1,1,7-trimethylphenanthrene-2,9-dione?

6-hydroxy-3-(5-hydroxy-8-methoxy-3,3,7-trimethyl-2-oxocyclopenta[a]naphthalen-1-ylidene)-1,1,7-trimethylphenanthrene-2,9-dione has a molecular weight of 534.61 g/mol, XLogP of 6.31, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-hydroxy-3-(5-hydroxy-8-methoxy-3,3,7-trimethyl-2-oxocyclopenta[a]naphthalen-1-ylidene)-1,1,7-trimethylphenanthrene-2,9-dione is sourced from PubChem (CID 162882617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).