10-(2-cyclohexylethyl)-2,8-dihydroxy-3-methoxy-14-phenyl-12,13-didehydro-6,10,11,14-tetrahydro-5H-benzo[12]annulene-7,9-dione

C31H36O5 — CID 162876733

About 10-(2-cyclohexylethyl)-2,8-dihydroxy-3-methoxy-14-phenyl-12,13-didehydro-6,10,11,14-tetrahydro-5H-benzo[12]annulene-7,9-dione

10-(2-cyclohexylethyl)-2,8-dihydroxy-3-methoxy-14-phenyl-12,13-didehydro-6,10,11,14-tetrahydro-5H-benzo[12]annulene-7,9-dione (PubChem CID 162876733) has the molecular formula C31H36O5 and a molecular weight of 488.62 g/mol. Its IUPAC name is 10-(2-cyclohexylethyl)-2,8-dihydroxy-3-methoxy-14-phenyl-12,13-didehydro-6,10,11,14-tetrahydro-5H-benzo[12]annulene-7,9-dione.

Molecular Properties

• Compound Name: 10-(2-cyclohexylethyl)-2,8-dihydroxy-3-methoxy-14-phenyl-12,13-didehydro-6,10,11,14-tetrahydro-5H-benzo[12]annulene-7,9-dione
• PubChem CID: 162876733
• Molecular Formula: C31H36O5
• Molecular Weight: 488.62 g/mol
• Exact Mass: 488.26
• IUPAC Name: 10-(2-cyclohexylethyl)-2,8-dihydroxy-3-methoxy-14-phenyl-12,13-didehydro-6,10,11,14-tetrahydro-5H-benzo[12]annulene-7,9-dione
• SMILES: COc1cc2c(cc1O)C(c1ccccc1)C#CCC(CCC1CCCCC1)C(=O)C(O)C(=O)CC2
• InChI: InChI=1S/C31H36O5/c1-36-29-19-24-17-18-27(32)31(35)30(34)23(16-15-21-9-4-2-5-10-21)13-8-14-25(26(24)20-28(29)33)22-11-6-3-7-12-22/h3,6-7,11-12,19-21,23,25,31,33,35H,2,4-5,9-10,13,15-18H2,1H3
• InChIKey: XICJLTOMORHRDY-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.62
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-(2-cyclohexylethyl)-2,8-dihydroxy-3-methoxy-14-phenyl-12,13-didehydro-6,10,11,14-tetrahydro-5H-benzo[12]annulene-7,9-dione?

The IUPAC name of 10-(2-cyclohexylethyl)-2,8-dihydroxy-3-methoxy-14-phenyl-12,13-didehydro-6,10,11,14-tetrahydro-5H-benzo[12]annulene-7,9-dione (CID 162876733) is 10-(2-cyclohexylethyl)-2,8-dihydroxy-3-methoxy-14-phenyl-12,13-didehydro-6,10,11,14-tetrahydro-5H-benzo[12]annulene-7,9-dione.

What is the SMILES notation for 10-(2-cyclohexylethyl)-2,8-dihydroxy-3-methoxy-14-phenyl-12,13-didehydro-6,10,11,14-tetrahydro-5H-benzo[12]annulene-7,9-dione?

The canonical SMILES for 10-(2-cyclohexylethyl)-2,8-dihydroxy-3-methoxy-14-phenyl-12,13-didehydro-6,10,11,14-tetrahydro-5H-benzo[12]annulene-7,9-dione is COc1cc2c(cc1O)C(c1ccccc1)C#CCC(CCC1CCCCC1)C(=O)C(O)C(=O)CC2.

What is the InChIKey of 10-(2-cyclohexylethyl)-2,8-dihydroxy-3-methoxy-14-phenyl-12,13-didehydro-6,10,11,14-tetrahydro-5H-benzo[12]annulene-7,9-dione?

The InChIKey is XICJLTOMORHRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36O5/c1-36-29-19-24-17-18-27(32)31(35)30(34)23(16-15-21-9-4-2-5-10-21)13-8-14-25(26(24)20-28(29)33)22-11-6-3-7-12-22/h3,6-7,11-12,19-21,23,25,31,33,35H,2,4-5,9-10,13,15-18H2,1H3.

What are the key properties of 10-(2-cyclohexylethyl)-2,8-dihydroxy-3-methoxy-14-phenyl-12,13-didehydro-6,10,11,14-tetrahydro-5H-benzo[12]annulene-7,9-dione?

10-(2-cyclohexylethyl)-2,8-dihydroxy-3-methoxy-14-phenyl-12,13-didehydro-6,10,11,14-tetrahydro-5H-benzo[12]annulene-7,9-dione has a molecular weight of 488.62 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(2-cyclohexylethyl)-2,8-dihydroxy-3-methoxy-14-phenyl-12,13-didehydro-6,10,11,14-tetrahydro-5H-benzo[12]annulene-7,9-dione is sourced from PubChem (CID 162876733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).