1-methyl-1,2,3,4-tetrahydrochrysen-4-ol;pyran-2-one

C24H22O3 — CID 174617288

IUPAC1-methyl-1,2,3,4-tetrahydrochrysen-4-ol;pyran-2-one
SMILESCC1CCC(O)c2c1ccc1c2ccc2ccccc21.O=c1cccco1
InChIInChI=1S/C19H18O.C5H4O2/c1-12-6-11-18(20)19-14(12)9-10-16-15-5-3-2-4-13(15)7-8-17(16)19;6-5-3-1-2-4-7-5/h2-5,7-10,12,18,20H,6,11H2,1H3;1-4H
InChIKeyKGOATKSLGLZXAA-UHFFFAOYSA-N
MW358.44 g/mol
LogP5.56
Rot. Bonds

About 1-methyl-1,2,3,4-tetrahydrochrysen-4-ol;pyran-2-one

1-methyl-1,2,3,4-tetrahydrochrysen-4-ol;pyran-2-one (PubChem CID 174617288) has the molecular formula C24H22O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is 1-methyl-1,2,3,4-tetrahydrochrysen-4-ol;pyran-2-one.

Molecular Properties

Compound Name1-methyl-1,2,3,4-tetrahydrochrysen-4-ol;pyran-2-one
PubChem CID174617288
Molecular FormulaC24H22O3
Molecular Weight358.44 g/mol
Exact Mass358.16
IUPAC Name1-methyl-1,2,3,4-tetrahydrochrysen-4-ol;pyran-2-one
SMILESCC1CCC(O)c2c1ccc1c2ccc2ccccc21.O=c1cccco1
InChIInChI=1S/C19H18O.C5H4O2/c1-12-6-11-18(20)19-14(12)9-10-16-15-5-3-2-4-13(15)7-8-17(16)19;6-5-3-1-2-4-7-5/h2-5,7-10,12,18,20H,6,11H2,1H3;1-4H
InChIKeyKGOATKSLGLZXAA-UHFFFAOYSA-N
XLogP5.56
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.44
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1,2,3,4-tetrahydrochrysen-4-ol;pyran-2-one?
The IUPAC name of 1-methyl-1,2,3,4-tetrahydrochrysen-4-ol;pyran-2-one (CID 174617288) is 1-methyl-1,2,3,4-tetrahydrochrysen-4-ol;pyran-2-one.
What is the SMILES notation for 1-methyl-1,2,3,4-tetrahydrochrysen-4-ol;pyran-2-one?
The canonical SMILES for 1-methyl-1,2,3,4-tetrahydrochrysen-4-ol;pyran-2-one is CC1CCC(O)c2c1ccc1c2ccc2ccccc21.O=c1cccco1.
What is the InChIKey of 1-methyl-1,2,3,4-tetrahydrochrysen-4-ol;pyran-2-one?
The InChIKey is KGOATKSLGLZXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O.C5H4O2/c1-12-6-11-18(20)19-14(12)9-10-16-15-5-3-2-4-13(15)7-8-17(16)19;6-5-3-1-2-4-7-5/h2-5,7-10,12,18,20H,6,11H2,1H3;1-4H.
What are the key properties of 1-methyl-1,2,3,4-tetrahydrochrysen-4-ol;pyran-2-one?
1-methyl-1,2,3,4-tetrahydrochrysen-4-ol;pyran-2-one has a molecular weight of 358.44 g/mol, XLogP of 5.56, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1,2,3,4-tetrahydrochrysen-4-ol;pyran-2-one is sourced from PubChem (CID 174617288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).