5-acetyl-6-hydroxy-9,9-dimethyl-1-propyl-10H-benzo[f]chromen-3-one

C20H22O4 — CID 143802485

IUPAC5-acetyl-6-hydroxy-9,9-dimethyl-1-propyl-10H-benzo[f]chromen-3-one
SMILESCCCc1cc(=O)oc2c(C(C)=O)c(O)c3c(c12)CC(C)(C)C=C3
InChIInChI=1S/C20H22O4/c1-5-6-12-9-15(22)24-19-16(11(2)21)18(23)13-7-8-20(3,4)10-14(13)17(12)19/h7-9,23H,5-6,10H2,1-4H3
InChIKeyAZXWQPPIKORJCE-UHFFFAOYSA-N
MW326.39 g/mol
LogP4.25
Rot. Bonds3

About 5-acetyl-6-hydroxy-9,9-dimethyl-1-propyl-10H-benzo[f]chromen-3-one

5-acetyl-6-hydroxy-9,9-dimethyl-1-propyl-10H-benzo[f]chromen-3-one (PubChem CID 143802485) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is 5-acetyl-6-hydroxy-9,9-dimethyl-1-propyl-10H-benzo[f]chromen-3-one.

Molecular Properties

Compound Name5-acetyl-6-hydroxy-9,9-dimethyl-1-propyl-10H-benzo[f]chromen-3-one
PubChem CID143802485
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name5-acetyl-6-hydroxy-9,9-dimethyl-1-propyl-10H-benzo[f]chromen-3-one
SMILESCCCc1cc(=O)oc2c(C(C)=O)c(O)c3c(c12)CC(C)(C)C=C3
InChIInChI=1S/C20H22O4/c1-5-6-12-9-15(22)24-19-16(11(2)21)18(23)13-7-8-20(3,4)10-14(13)17(12)19/h7-9,23H,5-6,10H2,1-4H3
InChIKeyAZXWQPPIKORJCE-UHFFFAOYSA-N
XLogP4.25
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-6-hydroxy-9,9-dimethyl-1-propyl-10H-benzo[f]chromen-3-one?
The IUPAC name of 5-acetyl-6-hydroxy-9,9-dimethyl-1-propyl-10H-benzo[f]chromen-3-one (CID 143802485) is 5-acetyl-6-hydroxy-9,9-dimethyl-1-propyl-10H-benzo[f]chromen-3-one.
What is the SMILES notation for 5-acetyl-6-hydroxy-9,9-dimethyl-1-propyl-10H-benzo[f]chromen-3-one?
The canonical SMILES for 5-acetyl-6-hydroxy-9,9-dimethyl-1-propyl-10H-benzo[f]chromen-3-one is CCCc1cc(=O)oc2c(C(C)=O)c(O)c3c(c12)CC(C)(C)C=C3.
What is the InChIKey of 5-acetyl-6-hydroxy-9,9-dimethyl-1-propyl-10H-benzo[f]chromen-3-one?
The InChIKey is AZXWQPPIKORJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4/c1-5-6-12-9-15(22)24-19-16(11(2)21)18(23)13-7-8-20(3,4)10-14(13)17(12)19/h7-9,23H,5-6,10H2,1-4H3.
What are the key properties of 5-acetyl-6-hydroxy-9,9-dimethyl-1-propyl-10H-benzo[f]chromen-3-one?
5-acetyl-6-hydroxy-9,9-dimethyl-1-propyl-10H-benzo[f]chromen-3-one has a molecular weight of 326.39 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-6-hydroxy-9,9-dimethyl-1-propyl-10H-benzo[f]chromen-3-one is sourced from PubChem (CID 143802485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).