(4aR,8S,12bR)-8-ethenyl-4,4a,7,8-tetrahydro-3H-indeno[3a,3-a]naphthalen-5-one

C19H18O — CID 139122076

IUPAC(4aR,8S,12bR)-8-ethenyl-4,4a,7,8-tetrahydro-3H-indeno[3a,3-a]naphthalen-5-one
SMILESC=C[C@@H]1CC2=CC(=O)[C@@H]3CCC=C[C@]23c2ccccc21
InChIInChI=1S/C19H18O/c1-2-13-11-14-12-18(20)17-9-5-6-10-19(14,17)16-8-4-3-7-15(13)16/h2-4,6-8,10,12-13,17H,1,5,9,11H2/t13-,17+,19-/m1/s1
InChIKeyVDALYTZVYBLHSW-XVGQJIODSA-N
MW262.35 g/mol
LogP4.07
Rot. Bonds1

About (4aR,8S,12bR)-8-ethenyl-4,4a,7,8-tetrahydro-3H-indeno[3a,3-a]naphthalen-5-one

(4aR,8S,12bR)-8-ethenyl-4,4a,7,8-tetrahydro-3H-indeno[3a,3-a]naphthalen-5-one (PubChem CID 139122076) has the molecular formula C19H18O and a molecular weight of 262.35 g/mol. Its IUPAC name is (4aR,8S,12bR)-8-ethenyl-4,4a,7,8-tetrahydro-3H-indeno[3a,3-a]naphthalen-5-one.

Molecular Properties

Compound Name(4aR,8S,12bR)-8-ethenyl-4,4a,7,8-tetrahydro-3H-indeno[3a,3-a]naphthalen-5-one
PubChem CID139122076
Molecular FormulaC19H18O
Molecular Weight262.35 g/mol
Exact Mass262.14
IUPAC Name(4aR,8S,12bR)-8-ethenyl-4,4a,7,8-tetrahydro-3H-indeno[3a,3-a]naphthalen-5-one
SMILESC=C[C@@H]1CC2=CC(=O)[C@@H]3CCC=C[C@]23c2ccccc21
InChIInChI=1S/C19H18O/c1-2-13-11-14-12-18(20)17-9-5-6-10-19(14,17)16-8-4-3-7-15(13)16/h2-4,6-8,10,12-13,17H,1,5,9,11H2/t13-,17+,19-/m1/s1
InChIKeyVDALYTZVYBLHSW-XVGQJIODSA-N
XLogP4.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 54.07
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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(1R)-3-ethenyl-2,3-dihydro-1H-inden-1-ol
CID 58714111
(1S,9R,10R)-17-hydroxy-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,13-tetraene
CID 163185801
2-ethenylspiro[cyclopropane-1,9'-fluorene]
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4-ethenyl-3-methylidenecyclohexene
CID 561677
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CID 160724552
(8R,10aS)-8-ethenyl-9,10-dimethyl-7,8-dihydro-3H-pyrrolo[2,1-i]indol-5-one
CID 134966119
(4S)-4-ethenyl-2-methyl-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide
CID 125486304
(1S,6R)-spiro[bicyclo[4.2.0]oct-2-ene-8,9'-fluorene]-7-one
CID 134919081
4-ethenyl-2-methyl-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide
CID 102192227
4,4-dimethyl-1,2a,3,8b-tetrahydrocyclobuta[a]naphthalen-2-one
CID 81421411
2-(2,3-dihydro-1H-inden-1-yl)-2-methyl-3H-inden-1-one
CID 11737107

Frequently Asked Questions

What is the IUPAC name of (4aR,8S,12bR)-8-ethenyl-4,4a,7,8-tetrahydro-3H-indeno[3a,3-a]naphthalen-5-one?
The IUPAC name of (4aR,8S,12bR)-8-ethenyl-4,4a,7,8-tetrahydro-3H-indeno[3a,3-a]naphthalen-5-one (CID 139122076) is (4aR,8S,12bR)-8-ethenyl-4,4a,7,8-tetrahydro-3H-indeno[3a,3-a]naphthalen-5-one.
What is the SMILES notation for (4aR,8S,12bR)-8-ethenyl-4,4a,7,8-tetrahydro-3H-indeno[3a,3-a]naphthalen-5-one?
The canonical SMILES for (4aR,8S,12bR)-8-ethenyl-4,4a,7,8-tetrahydro-3H-indeno[3a,3-a]naphthalen-5-one is C=C[C@@H]1CC2=CC(=O)[C@@H]3CCC=C[C@]23c2ccccc21.
What is the InChIKey of (4aR,8S,12bR)-8-ethenyl-4,4a,7,8-tetrahydro-3H-indeno[3a,3-a]naphthalen-5-one?
The InChIKey is VDALYTZVYBLHSW-XVGQJIODSA-N. The full InChI is InChI=1S/C19H18O/c1-2-13-11-14-12-18(20)17-9-5-6-10-19(14,17)16-8-4-3-7-15(13)16/h2-4,6-8,10,12-13,17H,1,5,9,11H2/t13-,17+,19-/m1/s1.
What are the key properties of (4aR,8S,12bR)-8-ethenyl-4,4a,7,8-tetrahydro-3H-indeno[3a,3-a]naphthalen-5-one?
(4aR,8S,12bR)-8-ethenyl-4,4a,7,8-tetrahydro-3H-indeno[3a,3-a]naphthalen-5-one has a molecular weight of 262.35 g/mol, XLogP of 4.07, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8S,12bR)-8-ethenyl-4,4a,7,8-tetrahydro-3H-indeno[3a,3-a]naphthalen-5-one is sourced from PubChem (CID 139122076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).