(2S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-hydroxy-3,3-dimethylbutan-1-one

C13H20O2 — CID 10655978

IUPAC(2S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-hydroxy-3,3-dimethylbutan-1-one
SMILESCC(C)(C)[C@H](O)C(=O)[C@H]1C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C13H20O2/c1-13(2,3)12(15)11(14)10-7-8-4-5-9(10)6-8/h4-5,8-10,12,15H,6-7H2,1-3H3/t8-,9+,10-,12+/m0/s1
InChIKeyVCLYHGLCYZHQFH-MIZYBKAJSA-N
MW208.30 g/mol
LogP2.17
Rot. Bonds2

About (2S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-hydroxy-3,3-dimethylbutan-1-one

(2S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-hydroxy-3,3-dimethylbutan-1-one (PubChem CID 10655978) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (2S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-hydroxy-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name(2S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-hydroxy-3,3-dimethylbutan-1-one
PubChem CID10655978
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(2S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-hydroxy-3,3-dimethylbutan-1-one
SMILESCC(C)(C)[C@H](O)C(=O)[C@H]1C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C13H20O2/c1-13(2,3)12(15)11(14)10-7-8-4-5-9(10)6-8/h4-5,8-10,12,15H,6-7H2,1-3H3/t8-,9+,10-,12+/m0/s1
InChIKeyVCLYHGLCYZHQFH-MIZYBKAJSA-N
XLogP2.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.17
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

(2S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-hydroxypropan-1-one
CID 10034968
1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-methylpropan-1-one
CID 102086343
1-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 11869221
tert-butyl (1S,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 99724885
bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;zirconium
CID 87662542
bicyclo[2.2.1]hept-5-ene-2-carbothioic S-acid
CID 139905426
methyl (1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10964695
silver bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 121435616
(1,3-dihydroxy-2-methylpropan-2-yl) (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11831113
N-(2-hydroxy-2-methylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 65110649
1-hydroxypropyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22250739
2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-oxoacetaldehyde
CID 163214887

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-hydroxy-3,3-dimethylbutan-1-one?
The IUPAC name of (2S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-hydroxy-3,3-dimethylbutan-1-one (CID 10655978) is (2S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-hydroxy-3,3-dimethylbutan-1-one.
What is the SMILES notation for (2S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-hydroxy-3,3-dimethylbutan-1-one?
The canonical SMILES for (2S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-hydroxy-3,3-dimethylbutan-1-one is CC(C)(C)[C@H](O)C(=O)[C@H]1C[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (2S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-hydroxy-3,3-dimethylbutan-1-one?
The InChIKey is VCLYHGLCYZHQFH-MIZYBKAJSA-N. The full InChI is InChI=1S/C13H20O2/c1-13(2,3)12(15)11(14)10-7-8-4-5-9(10)6-8/h4-5,8-10,12,15H,6-7H2,1-3H3/t8-,9+,10-,12+/m0/s1.
What are the key properties of (2S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-hydroxy-3,3-dimethylbutan-1-one?
(2S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-hydroxy-3,3-dimethylbutan-1-one has a molecular weight of 208.30 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-hydroxy-3,3-dimethylbutan-1-one is sourced from PubChem (CID 10655978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).