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

C30H36O6 — CID 163102578

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

2,8-dihydroxy-10-[3-(hydroxymethyl)hexyl]-3-methoxy-14-phenyl-12,13-didehydro-6,10,11,14-tetrahydro-5H-benzo[12]annulene-7,9-dione (PubChem CID 163102578) has the molecular formula C30H36O6 and a molecular weight of 492.61 g/mol. Its IUPAC name is 2,8-dihydroxy-10-[3-(hydroxymethyl)hexyl]-3-methoxy-14-phenyl-12,13-didehydro-6,10,11,14-tetrahydro-5H-benzo[12]annulene-7,9-dione.

Molecular Properties

• Compound Name: 2,8-dihydroxy-10-[3-(hydroxymethyl)hexyl]-3-methoxy-14-phenyl-12,13-didehydro-6,10,11,14-tetrahydro-5H-benzo[12]annulene-7,9-dione
• PubChem CID: 163102578
• Molecular Formula: C30H36O6
• Molecular Weight: 492.61 g/mol
• Exact Mass: 492.25
• IUPAC Name: 2,8-dihydroxy-10-[3-(hydroxymethyl)hexyl]-3-methoxy-14-phenyl-12,13-didehydro-6,10,11,14-tetrahydro-5H-benzo[12]annulene-7,9-dione
• SMILES: CCCC(CO)CCC1CC#CC(c2ccccc2)c2cc(O)c(OC)cc2CCC(=O)C(O)C1=O
• InChI: InChI=1S/C30H36O6/c1-3-8-20(19-31)13-14-22-11-7-12-24(21-9-5-4-6-10-21)25-18-27(33)28(36-2)17-23(25)15-16-26(32)30(35)29(22)34/h4-6,9-10,17-18,20,22,24,30-31,33,35H,3,8,11,13-16,19H2,1-2H3
• InChIKey: UNXJTXDPHDJTRL-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 104.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.61
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 2,8-dihydroxy-10-[3-(hydroxymethyl)hexyl]-3-methoxy-14-phenyl-12,13-didehydro-6,10,11,14-tetrahydro-5H-benzo[12]annulene-7,9-dione (CID 163102578) is 2,8-dihydroxy-10-[3-(hydroxymethyl)hexyl]-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 2,8-dihydroxy-10-[3-(hydroxymethyl)hexyl]-3-methoxy-14-phenyl-12,13-didehydro-6,10,11,14-tetrahydro-5H-benzo[12]annulene-7,9-dione?

The canonical SMILES for 2,8-dihydroxy-10-[3-(hydroxymethyl)hexyl]-3-methoxy-14-phenyl-12,13-didehydro-6,10,11,14-tetrahydro-5H-benzo[12]annulene-7,9-dione is CCCC(CO)CCC1CC#CC(c2ccccc2)c2cc(O)c(OC)cc2CCC(=O)C(O)C1=O.

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

The InChIKey is UNXJTXDPHDJTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36O6/c1-3-8-20(19-31)13-14-22-11-7-12-24(21-9-5-4-6-10-21)25-18-27(33)28(36-2)17-23(25)15-16-26(32)30(35)29(22)34/h4-6,9-10,17-18,20,22,24,30-31,33,35H,3,8,11,13-16,19H2,1-2H3.

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

2,8-dihydroxy-10-[3-(hydroxymethyl)hexyl]-3-methoxy-14-phenyl-12,13-didehydro-6,10,11,14-tetrahydro-5H-benzo[12]annulene-7,9-dione has a molecular weight of 492.61 g/mol, XLogP of 4.18, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,8-dihydroxy-10-[3-(hydroxymethyl)hexyl]-3-methoxy-14-phenyl-12,13-didehydro-6,10,11,14-tetrahydro-5H-benzo[12]annulene-7,9-dione is sourced from PubChem (CID 163102578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).