6a,8-dihydroxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-cyclopenta[e]naphthalene-7,10-dione

C20H28O4 — CID 76522596

IUPAC6a,8-dihydroxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-cyclopenta[e]naphthalene-7,10-dione
SMILESCC(C)=CC1CC(C)C2CCC(C)C3(O)C(=O)C(O)=C(C)C(=O)C123
InChIInChI=1S/C20H28O4/c1-10(2)8-14-9-11(3)15-7-6-12(4)20(24)18(23)16(21)13(5)17(22)19(14,15)20/h8,11-12,14-15,21,24H,6-7,9H2,1-5H3
InChIKeyWERIXDUPZQEXGL-UHFFFAOYSA-N
MW332.44 g/mol
LogP3.36
Rot. Bonds1

About 6a,8-dihydroxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-cyclopenta[e]naphthalene-7,10-dione

6a,8-dihydroxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-cyclopenta[e]naphthalene-7,10-dione (PubChem CID 76522596) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is 6a,8-dihydroxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-cyclopenta[e]naphthalene-7,10-dione.

Molecular Properties

Compound Name6a,8-dihydroxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-cyclopenta[e]naphthalene-7,10-dione
PubChem CID76522596
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name6a,8-dihydroxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-cyclopenta[e]naphthalene-7,10-dione
SMILESCC(C)=CC1CC(C)C2CCC(C)C3(O)C(=O)C(O)=C(C)C(=O)C123
InChIInChI=1S/C20H28O4/c1-10(2)8-14-9-11(3)15-7-6-12(4)20(24)18(23)16(21)13(5)17(22)19(14,15)20/h8,11-12,14-15,21,24H,6-7,9H2,1-5H3
InChIKeyWERIXDUPZQEXGL-UHFFFAOYSA-N
XLogP3.36
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6a,8-dihydroxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-cyclopenta[e]naphthalene-7,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6a,8-dihydroxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-cyclopenta[e]naphthalene-7,10-dione?
The IUPAC name of 6a,8-dihydroxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-cyclopenta[e]naphthalene-7,10-dione (CID 76522596) is 6a,8-dihydroxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-cyclopenta[e]naphthalene-7,10-dione.
What is the SMILES notation for 6a,8-dihydroxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-cyclopenta[e]naphthalene-7,10-dione?
The canonical SMILES for 6a,8-dihydroxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-cyclopenta[e]naphthalene-7,10-dione is CC(C)=CC1CC(C)C2CCC(C)C3(O)C(=O)C(O)=C(C)C(=O)C123.
What is the InChIKey of 6a,8-dihydroxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-cyclopenta[e]naphthalene-7,10-dione?
The InChIKey is WERIXDUPZQEXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O4/c1-10(2)8-14-9-11(3)15-7-6-12(4)20(24)18(23)16(21)13(5)17(22)19(14,15)20/h8,11-12,14-15,21,24H,6-7,9H2,1-5H3.
What are the key properties of 6a,8-dihydroxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-cyclopenta[e]naphthalene-7,10-dione?
6a,8-dihydroxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-cyclopenta[e]naphthalene-7,10-dione has a molecular weight of 332.44 g/mol, XLogP of 3.36, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6a,8-dihydroxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-cyclopenta[e]naphthalene-7,10-dione is sourced from PubChem (CID 76522596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).