(2S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-hydroxypropan-1-one

C10H14O2 — CID 10034968

IUPAC(2S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-hydroxypropan-1-one
SMILESC[C@H](O)C(=O)[C@@H]1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C10H14O2/c1-6(11)10(12)9-5-7-2-3-8(9)4-7/h2-3,6-9,11H,4-5H2,1H3/t6-,7+,8-,9+/m0/s1
InChIKeyPYFSCWAGXRROOV-UYXSQOIJSA-N
MW166.22 g/mol
LogP1.15
Rot. Bonds2

About (2S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-hydroxypropan-1-one

(2S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-hydroxypropan-1-one (PubChem CID 10034968) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (2S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-hydroxypropan-1-one.

Molecular Properties

Compound Name(2S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-hydroxypropan-1-one
PubChem CID10034968
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(2S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-hydroxypropan-1-one
SMILESC[C@H](O)C(=O)[C@@H]1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C10H14O2/c1-6(11)10(12)9-5-7-2-3-8(9)4-7/h2-3,6-9,11H,4-5H2,1H3/t6-,7+,8-,9+/m0/s1
InChIKeyPYFSCWAGXRROOV-UYXSQOIJSA-N
XLogP1.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.15
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

1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-methylpropan-1-one
CID 102086343
(2S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-hydroxy-3,3-dimethylbutan-1-one
CID 10655978
1-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 11869221
bicyclo[2.2.1]hept-5-ene-2-carbothioic S-acid
CID 139905426
bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;zirconium
CID 87662542
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
[methyl-di(propan-2-yl)silyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 141103584
1-hydroxypropyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22250739
2-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)propan-2-yloxy]propyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 168788157
N-but-3-yn-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 114390058
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-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-hydroxypropan-1-one?
The IUPAC name of (2S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-hydroxypropan-1-one (CID 10034968) is (2S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-hydroxypropan-1-one.
What is the SMILES notation for (2S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-hydroxypropan-1-one?
The canonical SMILES for (2S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-hydroxypropan-1-one is C[C@H](O)C(=O)[C@@H]1C[C@@H]2C=C[C@H]1C2.
What is the InChIKey of (2S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-hydroxypropan-1-one?
The InChIKey is PYFSCWAGXRROOV-UYXSQOIJSA-N. The full InChI is InChI=1S/C10H14O2/c1-6(11)10(12)9-5-7-2-3-8(9)4-7/h2-3,6-9,11H,4-5H2,1H3/t6-,7+,8-,9+/m0/s1.
What are the key properties of (2S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-hydroxypropan-1-one?
(2S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-hydroxypropan-1-one has a molecular weight of 166.22 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-hydroxypropan-1-one is sourced from PubChem (CID 10034968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).