(1S)-2-ethenyl-1-(hydroxymethyl)-6-methylidenebicyclo[3.2.1]octan-8-one

C12H16O2 — CID 164687262

IUPAC(1S)-2-ethenyl-1-(hydroxymethyl)-6-methylidenebicyclo[3.2.1]octan-8-one
SMILESC=CC1CCC2C(=C)C[C@]1(CO)C2=O
InChIInChI=1S/C12H16O2/c1-3-9-4-5-10-8(2)6-12(9,7-13)11(10)14/h3,9-10,13H,1-2,4-7H2/t9?,10?,12-/m1/s1
InChIKeyOOTJXQFTFPNLLR-RTYFJBAXSA-N
MW192.26 g/mol
LogP1.71
Rot. Bonds2

About (1S)-2-ethenyl-1-(hydroxymethyl)-6-methylidenebicyclo[3.2.1]octan-8-one

(1S)-2-ethenyl-1-(hydroxymethyl)-6-methylidenebicyclo[3.2.1]octan-8-one (PubChem CID 164687262) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is (1S)-2-ethenyl-1-(hydroxymethyl)-6-methylidenebicyclo[3.2.1]octan-8-one.

Molecular Properties

Compound Name(1S)-2-ethenyl-1-(hydroxymethyl)-6-methylidenebicyclo[3.2.1]octan-8-one
PubChem CID164687262
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name(1S)-2-ethenyl-1-(hydroxymethyl)-6-methylidenebicyclo[3.2.1]octan-8-one
SMILESC=CC1CCC2C(=C)C[C@]1(CO)C2=O
InChIInChI=1S/C12H16O2/c1-3-9-4-5-10-8(2)6-12(9,7-13)11(10)14/h3,9-10,13H,1-2,4-7H2/t9?,10?,12-/m1/s1
InChIKeyOOTJXQFTFPNLLR-RTYFJBAXSA-N
XLogP1.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(Hydroxymethyl)-10-methyl-2-(prop-1-en-2-yl)spiro[4.5]decan-8-one
CID 14258983
(1R,4R,9R,10S,13R)-5,5-bis(hydroxymethyl)-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-6-one
CID 73355117
1-[(1S,3aS,4R,6S,7aS)-4-hydroxy-1-methyl-6-prop-1-en-2-yl-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethanone
CID 162908021
(1R,2S,3S,9R,10S,11S)-10-hydroxy-2,3,11-trimethyltricyclo[7.2.1.02,7]dodec-6-en-12-one
CID 16095333
(1R,4R,5R)-5-(hydroxymethyl)-7-methylidene-4-prop-2-enylbicyclo[3.2.1]octan-2-one
CID 44541799
(2R,3R,5R)-2-(1-hydroxyethyl)-5-methyl-3-prop-2-enylcyclohexan-1-one
CID 49837419
cis-(2S,3R)-2-(1-hydroxyethyl)-5-methyl-3-prop-2-enylcyclohexan-1-one
CID 134943737
(5S)-8-[(1R)-1-hydroxyprop-2-enyl]-5-methyl-2-prop-1-en-2-ylbicyclo[3.2.1]octan-6-one
CID 134968808
9-(Hydroxymethyl)-1,10-dimethyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
CID 135011505
(2R,3S,5R)-3-ethenyl-2-(hydroxymethyl)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
CID 138981514
(1S,5S)-2-ethenyl-1-(hydroxymethyl)-6-methylidenebicyclo[3.2.1]octan-8-one
CID 146168419
Isolubimin
CID 21675000

Frequently Asked Questions

What is the IUPAC name of (1S)-2-ethenyl-1-(hydroxymethyl)-6-methylidenebicyclo[3.2.1]octan-8-one?
The IUPAC name of (1S)-2-ethenyl-1-(hydroxymethyl)-6-methylidenebicyclo[3.2.1]octan-8-one (CID 164687262) is (1S)-2-ethenyl-1-(hydroxymethyl)-6-methylidenebicyclo[3.2.1]octan-8-one.
What is the SMILES notation for (1S)-2-ethenyl-1-(hydroxymethyl)-6-methylidenebicyclo[3.2.1]octan-8-one?
The canonical SMILES for (1S)-2-ethenyl-1-(hydroxymethyl)-6-methylidenebicyclo[3.2.1]octan-8-one is C=CC1CCC2C(=C)C[C@]1(CO)C2=O.
What is the InChIKey of (1S)-2-ethenyl-1-(hydroxymethyl)-6-methylidenebicyclo[3.2.1]octan-8-one?
The InChIKey is OOTJXQFTFPNLLR-RTYFJBAXSA-N. The full InChI is InChI=1S/C12H16O2/c1-3-9-4-5-10-8(2)6-12(9,7-13)11(10)14/h3,9-10,13H,1-2,4-7H2/t9?,10?,12-/m1/s1.
What are the key properties of (1S)-2-ethenyl-1-(hydroxymethyl)-6-methylidenebicyclo[3.2.1]octan-8-one?
(1S)-2-ethenyl-1-(hydroxymethyl)-6-methylidenebicyclo[3.2.1]octan-8-one has a molecular weight of 192.26 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-ethenyl-1-(hydroxymethyl)-6-methylidenebicyclo[3.2.1]octan-8-one is sourced from PubChem (CID 164687262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).