6-methylpyran-2-one;1,2,3,4-tetrahydrochrysene

C24H22O2 — CID 174346612

IUPAC6-methylpyran-2-one;1,2,3,4-tetrahydrochrysene
SMILESCc1cccc(=O)o1.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3
InChIInChI=1S/C18H16.C6H6O2/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-5-3-2-4-6(7)8-5/h1,3,5,7,9-12H,2,4,6,8H2;2-4H,1H3
InChIKeyVRADTBXRVXLLQZ-UHFFFAOYSA-N
MW342.44 g/mol
LogP5.82
Rot. Bonds

About 6-methylpyran-2-one;1,2,3,4-tetrahydrochrysene

6-methylpyran-2-one;1,2,3,4-tetrahydrochrysene (PubChem CID 174346612) has the molecular formula C24H22O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is 6-methylpyran-2-one;1,2,3,4-tetrahydrochrysene.

Molecular Properties

Compound Name6-methylpyran-2-one;1,2,3,4-tetrahydrochrysene
PubChem CID174346612
Molecular FormulaC24H22O2
Molecular Weight342.44 g/mol
Exact Mass342.16
IUPAC Name6-methylpyran-2-one;1,2,3,4-tetrahydrochrysene
SMILESCc1cccc(=O)o1.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3
InChIInChI=1S/C18H16.C6H6O2/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-5-3-2-4-6(7)8-5/h1,3,5,7,9-12H,2,4,6,8H2;2-4H,1H3
InChIKeyVRADTBXRVXLLQZ-UHFFFAOYSA-N
XLogP5.82
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.44
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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1,4-dimethylanthracene-9,10-dione;1,2,3,4-tetrahydrochrysene
CID 174595165
benzo[e][2]benzofuran;1,2,3,4-tetrahydrochrysene
CID 174838416
furan;1,2,3,4-tetrahydrochrysene;zirconium(4+);tetrachloride
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CID 174257293

Frequently Asked Questions

What is the IUPAC name of 6-methylpyran-2-one;1,2,3,4-tetrahydrochrysene?
The IUPAC name of 6-methylpyran-2-one;1,2,3,4-tetrahydrochrysene (CID 174346612) is 6-methylpyran-2-one;1,2,3,4-tetrahydrochrysene.
What is the SMILES notation for 6-methylpyran-2-one;1,2,3,4-tetrahydrochrysene?
The canonical SMILES for 6-methylpyran-2-one;1,2,3,4-tetrahydrochrysene is Cc1cccc(=O)o1.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3.
What is the InChIKey of 6-methylpyran-2-one;1,2,3,4-tetrahydrochrysene?
The InChIKey is VRADTBXRVXLLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16.C6H6O2/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-5-3-2-4-6(7)8-5/h1,3,5,7,9-12H,2,4,6,8H2;2-4H,1H3.
What are the key properties of 6-methylpyran-2-one;1,2,3,4-tetrahydrochrysene?
6-methylpyran-2-one;1,2,3,4-tetrahydrochrysene has a molecular weight of 342.44 g/mol, XLogP of 5.82, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylpyran-2-one;1,2,3,4-tetrahydrochrysene is sourced from PubChem (CID 174346612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).