(5aR,8aS,8bR)-2-(4-methylphenyl)-4,5,5a,6,8a,8b-hexahydro-3H-acenaphthylen-1-one

C19H20O — CID 101339824

IUPAC(5aR,8aS,8bR)-2-(4-methylphenyl)-4,5,5a,6,8a,8b-hexahydro-3H-acenaphthylen-1-one
SMILESCc1ccc(C2=C3CCC[C@@H]4CC=C[C@H](C2=O)[C@H]34)cc1
InChIInChI=1S/C19H20O/c1-12-8-10-14(11-9-12)18-15-6-2-4-13-5-3-7-16(17(13)15)19(18)20/h3,7-11,13,16-17H,2,4-6H2,1H3/t13-,16+,17+/m1/s1
InChIKeyFBQORGKUAAAARY-COXVUDFISA-N
MW264.37 g/mol
LogP4.32
Rot. Bonds1

About (5aR,8aS,8bR)-2-(4-methylphenyl)-4,5,5a,6,8a,8b-hexahydro-3H-acenaphthylen-1-one

(5aR,8aS,8bR)-2-(4-methylphenyl)-4,5,5a,6,8a,8b-hexahydro-3H-acenaphthylen-1-one (PubChem CID 101339824) has the molecular formula C19H20O and a molecular weight of 264.37 g/mol. Its IUPAC name is (5aR,8aS,8bR)-2-(4-methylphenyl)-4,5,5a,6,8a,8b-hexahydro-3H-acenaphthylen-1-one.

Molecular Properties

Compound Name(5aR,8aS,8bR)-2-(4-methylphenyl)-4,5,5a,6,8a,8b-hexahydro-3H-acenaphthylen-1-one
PubChem CID101339824
Molecular FormulaC19H20O
Molecular Weight264.37 g/mol
Exact Mass264.15
IUPAC Name(5aR,8aS,8bR)-2-(4-methylphenyl)-4,5,5a,6,8a,8b-hexahydro-3H-acenaphthylen-1-one
SMILESCc1ccc(C2=C3CCC[C@@H]4CC=C[C@H](C2=O)[C@H]34)cc1
InChIInChI=1S/C19H20O/c1-12-8-10-14(11-9-12)18-15-6-2-4-13-5-3-7-16(17(13)15)19(18)20/h3,7-11,13,16-17H,2,4-6H2,1H3/t13-,16+,17+/m1/s1
InChIKeyFBQORGKUAAAARY-COXVUDFISA-N
XLogP4.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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tetracyclo[8.7.0.02,6.012,17]heptadeca-1,7,12,14,16-pentaen-11-one
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CID 7072833
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CID 86097455
2-(4-methylphenyl)cyclopent-3-ene-1-carbonyl chloride
CID 139637423
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CID 10986171
3-(4-methylbenzoyl)cyclohexane-1,2-dione
CID 104539655
1-cycloheptyl-3-(4-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110572667
1-cyclododecyl-3-(4-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
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ethane;(5S)-6-methylbicyclo[3.1.0]hex-1(6)-ene
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Frequently Asked Questions

What is the IUPAC name of (5aR,8aS,8bR)-2-(4-methylphenyl)-4,5,5a,6,8a,8b-hexahydro-3H-acenaphthylen-1-one?
The IUPAC name of (5aR,8aS,8bR)-2-(4-methylphenyl)-4,5,5a,6,8a,8b-hexahydro-3H-acenaphthylen-1-one (CID 101339824) is (5aR,8aS,8bR)-2-(4-methylphenyl)-4,5,5a,6,8a,8b-hexahydro-3H-acenaphthylen-1-one.
What is the SMILES notation for (5aR,8aS,8bR)-2-(4-methylphenyl)-4,5,5a,6,8a,8b-hexahydro-3H-acenaphthylen-1-one?
The canonical SMILES for (5aR,8aS,8bR)-2-(4-methylphenyl)-4,5,5a,6,8a,8b-hexahydro-3H-acenaphthylen-1-one is Cc1ccc(C2=C3CCC[C@@H]4CC=C[C@H](C2=O)[C@H]34)cc1.
What is the InChIKey of (5aR,8aS,8bR)-2-(4-methylphenyl)-4,5,5a,6,8a,8b-hexahydro-3H-acenaphthylen-1-one?
The InChIKey is FBQORGKUAAAARY-COXVUDFISA-N. The full InChI is InChI=1S/C19H20O/c1-12-8-10-14(11-9-12)18-15-6-2-4-13-5-3-7-16(17(13)15)19(18)20/h3,7-11,13,16-17H,2,4-6H2,1H3/t13-,16+,17+/m1/s1.
What are the key properties of (5aR,8aS,8bR)-2-(4-methylphenyl)-4,5,5a,6,8a,8b-hexahydro-3H-acenaphthylen-1-one?
(5aR,8aS,8bR)-2-(4-methylphenyl)-4,5,5a,6,8a,8b-hexahydro-3H-acenaphthylen-1-one has a molecular weight of 264.37 g/mol, XLogP of 4.32, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,8aS,8bR)-2-(4-methylphenyl)-4,5,5a,6,8a,8b-hexahydro-3H-acenaphthylen-1-one is sourced from PubChem (CID 101339824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).