3,4-dihydropyran-2-one;1,2,3,4-tetrahydrochrysene

C23H22O2 — CID 174554086

IUPAC3,4-dihydropyran-2-one;1,2,3,4-tetrahydrochrysene
SMILESO=C1CCC=CO1.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3
InChIInChI=1S/C18H16.C5H6O2/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;6-5-3-1-2-4-7-5/h1,3,5,7,9-12H,2,4,6,8H2;2,4H,1,3H2
InChIKeyCUKCASPNOFUCIV-UHFFFAOYSA-N
MW330.43 g/mol
LogP5.71
Rot. Bonds

About 3,4-dihydropyran-2-one;1,2,3,4-tetrahydrochrysene

3,4-dihydropyran-2-one;1,2,3,4-tetrahydrochrysene (PubChem CID 174554086) has the molecular formula C23H22O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 3,4-dihydropyran-2-one;1,2,3,4-tetrahydrochrysene.

Molecular Properties

Compound Name3,4-dihydropyran-2-one;1,2,3,4-tetrahydrochrysene
PubChem CID174554086
Molecular FormulaC23H22O2
Molecular Weight330.43 g/mol
Exact Mass330.16
IUPAC Name3,4-dihydropyran-2-one;1,2,3,4-tetrahydrochrysene
SMILESO=C1CCC=CO1.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3
InChIInChI=1S/C18H16.C5H6O2/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;6-5-3-1-2-4-7-5/h1,3,5,7,9-12H,2,4,6,8H2;2,4H,1,3H2
InChIKeyCUKCASPNOFUCIV-UHFFFAOYSA-N
XLogP5.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.43
LogP ≤ 55.71
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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palladium;1,2,3,4-tetrahydrochrysene
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CID 174884926
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CID 174838416
2H-pyran;1,2,3,4-tetrahydrochrysene;hydrofluoride
CID 174900500
furan;1,2,3,4-tetrahydrochrysene;zirconium(4+);tetrachloride
CID 174556475
sodium;furan;hydride;1,2,3,4-tetrahydrochrysene
CID 174855997
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CID 174257293
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CID 174851188

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydropyran-2-one;1,2,3,4-tetrahydrochrysene?
The IUPAC name of 3,4-dihydropyran-2-one;1,2,3,4-tetrahydrochrysene (CID 174554086) is 3,4-dihydropyran-2-one;1,2,3,4-tetrahydrochrysene.
What is the SMILES notation for 3,4-dihydropyran-2-one;1,2,3,4-tetrahydrochrysene?
The canonical SMILES for 3,4-dihydropyran-2-one;1,2,3,4-tetrahydrochrysene is O=C1CCC=CO1.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3.
What is the InChIKey of 3,4-dihydropyran-2-one;1,2,3,4-tetrahydrochrysene?
The InChIKey is CUKCASPNOFUCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16.C5H6O2/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;6-5-3-1-2-4-7-5/h1,3,5,7,9-12H,2,4,6,8H2;2,4H,1,3H2.
What are the key properties of 3,4-dihydropyran-2-one;1,2,3,4-tetrahydrochrysene?
3,4-dihydropyran-2-one;1,2,3,4-tetrahydrochrysene has a molecular weight of 330.43 g/mol, XLogP of 5.71, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydropyran-2-one;1,2,3,4-tetrahydrochrysene is sourced from PubChem (CID 174554086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).