8-hydroxy-5-(hydroxymethyl)-6-[[5-hydroxy-8-(4-methylphenyl)-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]octane-2,4-dione

C27H32O6 — CID 118083061

IUPAC8-hydroxy-5-(hydroxymethyl)-6-[[5-hydroxy-8-(4-methylphenyl)-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]octane-2,4-dione
SMILESCC(=O)CC(=O)C(CO)C(CCO)CC1CC(=O)c2c(O)ccc(-c3ccc(C)cc3)c2C1
InChIInChI=1S/C27H32O6/c1-16-3-5-19(6-4-16)21-7-8-24(31)27-22(21)13-18(14-26(27)33)12-20(9-10-28)23(15-29)25(32)11-17(2)30/h3-8,18,20,23,28-29,31H,9-15H2,1-2H3
InChIKeyILZSOSAOVUGJSG-UHFFFAOYSA-N
MW452.55 g/mol
LogP3.66
Rot. Bonds10

About 8-hydroxy-5-(hydroxymethyl)-6-[[5-hydroxy-8-(4-methylphenyl)-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]octane-2,4-dione

8-hydroxy-5-(hydroxymethyl)-6-[[5-hydroxy-8-(4-methylphenyl)-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]octane-2,4-dione (PubChem CID 118083061) has the molecular formula C27H32O6 and a molecular weight of 452.55 g/mol. Its IUPAC name is 8-hydroxy-5-(hydroxymethyl)-6-[[5-hydroxy-8-(4-methylphenyl)-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]octane-2,4-dione.

Molecular Properties

Compound Name8-hydroxy-5-(hydroxymethyl)-6-[[5-hydroxy-8-(4-methylphenyl)-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]octane-2,4-dione
PubChem CID118083061
Molecular FormulaC27H32O6
Molecular Weight452.55 g/mol
Exact Mass452.22
IUPAC Name8-hydroxy-5-(hydroxymethyl)-6-[[5-hydroxy-8-(4-methylphenyl)-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]octane-2,4-dione
SMILESCC(=O)CC(=O)C(CO)C(CCO)CC1CC(=O)c2c(O)ccc(-c3ccc(C)cc3)c2C1
InChIInChI=1S/C27H32O6/c1-16-3-5-19(6-4-16)21-7-8-24(31)27-22(21)13-18(14-26(27)33)12-20(9-10-28)23(15-29)25(32)11-17(2)30/h3-8,18,20,23,28-29,31H,9-15H2,1-2H3
InChIKeyILZSOSAOVUGJSG-UHFFFAOYSA-N
XLogP3.66
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-5-(hydroxymethyl)-6-[[5-hydroxy-8-(4-methylphenyl)-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]octane-2,4-dione?
The IUPAC name of 8-hydroxy-5-(hydroxymethyl)-6-[[5-hydroxy-8-(4-methylphenyl)-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]octane-2,4-dione (CID 118083061) is 8-hydroxy-5-(hydroxymethyl)-6-[[5-hydroxy-8-(4-methylphenyl)-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]octane-2,4-dione.
What is the SMILES notation for 8-hydroxy-5-(hydroxymethyl)-6-[[5-hydroxy-8-(4-methylphenyl)-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]octane-2,4-dione?
The canonical SMILES for 8-hydroxy-5-(hydroxymethyl)-6-[[5-hydroxy-8-(4-methylphenyl)-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]octane-2,4-dione is CC(=O)CC(=O)C(CO)C(CCO)CC1CC(=O)c2c(O)ccc(-c3ccc(C)cc3)c2C1.
What is the InChIKey of 8-hydroxy-5-(hydroxymethyl)-6-[[5-hydroxy-8-(4-methylphenyl)-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]octane-2,4-dione?
The InChIKey is ILZSOSAOVUGJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O6/c1-16-3-5-19(6-4-16)21-7-8-24(31)27-22(21)13-18(14-26(27)33)12-20(9-10-28)23(15-29)25(32)11-17(2)30/h3-8,18,20,23,28-29,31H,9-15H2,1-2H3.
What are the key properties of 8-hydroxy-5-(hydroxymethyl)-6-[[5-hydroxy-8-(4-methylphenyl)-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]octane-2,4-dione?
8-hydroxy-5-(hydroxymethyl)-6-[[5-hydroxy-8-(4-methylphenyl)-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]octane-2,4-dione has a molecular weight of 452.55 g/mol, XLogP of 3.66, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-5-(hydroxymethyl)-6-[[5-hydroxy-8-(4-methylphenyl)-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]octane-2,4-dione is sourced from PubChem (CID 118083061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).