[(1R)-1-(2-bicyclo[2.2.1]hept-5-enyl)-2-hydroxyethyl] benzoate

C16H18O3 — CID 59886659

IUPAC[(1R)-1-(2-bicyclo[2.2.1]hept-5-enyl)-2-hydroxyethyl] benzoate
SMILESO=C(O[C@@H](CO)C1CC2C=CC1C2)c1ccccc1
InChIInChI=1S/C16H18O3/c17-10-15(14-9-11-6-7-13(14)8-11)19-16(18)12-4-2-1-3-5-12/h1-7,11,13-15,17H,8-10H2/t11?,13?,14?,15-/m0/s1
InChIKeyBKRKXLHHOQGPSD-LKDAQGOOSA-N
MW258.32 g/mol
LogP2.42
Rot. Bonds4

About [(1R)-1-(2-bicyclo[2.2.1]hept-5-enyl)-2-hydroxyethyl] benzoate

[(1R)-1-(2-bicyclo[2.2.1]hept-5-enyl)-2-hydroxyethyl] benzoate (PubChem CID 59886659) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is [(1R)-1-(2-bicyclo[2.2.1]hept-5-enyl)-2-hydroxyethyl] benzoate.

Molecular Properties

Compound Name[(1R)-1-(2-bicyclo[2.2.1]hept-5-enyl)-2-hydroxyethyl] benzoate
PubChem CID59886659
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name[(1R)-1-(2-bicyclo[2.2.1]hept-5-enyl)-2-hydroxyethyl] benzoate
SMILESO=C(O[C@@H](CO)C1CC2C=CC1C2)c1ccccc1
InChIInChI=1S/C16H18O3/c17-10-15(14-9-11-6-7-13(14)8-11)19-16(18)12-4-2-1-3-5-12/h1-7,11,13-15,17H,8-10H2/t11?,13?,14?,15-/m0/s1
InChIKeyBKRKXLHHOQGPSD-LKDAQGOOSA-N
XLogP2.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3R,5S)-5-benzoyloxy-2,2,6,6-tetramethylheptan-3-yl] (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10862538
(1-cyclohexyl-2-hydroxyethyl) benzoate
CID 85344980
3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-iodoacetyl)oxypropanoic acid
CID 159487796
2-bicyclo[2.2.1]hept-5-enylmethyl 4-phenylbenzoate
CID 22237216
[(2S,3S,4R,5R)-4-benzoyloxy-2-[(1R)-1-benzoyloxy-2-hydroxyethyl]-5-hydroxyoxolan-3-yl] benzoate
CID 90941981
(2R)-2-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]-3-phenylpropan-1-ol
CID 107860728
N-benzyl-2-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]acetamide
CID 60972445
phenyl (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 100947460
(1-hydroxy-3-methoxypropan-2-yl) benzoate
CID 54162892
[(2S)-1-hydroxy-3-phenylpropan-2-yl] benzoate
CID 71568607
[(2R,3S,4R,5R)-5-acetyloxy-4-benzoyloxy-2-[(1S)-1-benzoyloxy-2-hydroxyethyl]oxolan-3-yl] benzoate
CID 70023241
[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl] (2S)-2-acetyloxy-2-phenylacetate
CID 101492909

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-bicyclo[2.2.1]hept-5-enyl)-2-hydroxyethyl] benzoate?
The IUPAC name of [(1R)-1-(2-bicyclo[2.2.1]hept-5-enyl)-2-hydroxyethyl] benzoate (CID 59886659) is [(1R)-1-(2-bicyclo[2.2.1]hept-5-enyl)-2-hydroxyethyl] benzoate.
What is the SMILES notation for [(1R)-1-(2-bicyclo[2.2.1]hept-5-enyl)-2-hydroxyethyl] benzoate?
The canonical SMILES for [(1R)-1-(2-bicyclo[2.2.1]hept-5-enyl)-2-hydroxyethyl] benzoate is O=C(O[C@@H](CO)C1CC2C=CC1C2)c1ccccc1.
What is the InChIKey of [(1R)-1-(2-bicyclo[2.2.1]hept-5-enyl)-2-hydroxyethyl] benzoate?
The InChIKey is BKRKXLHHOQGPSD-LKDAQGOOSA-N. The full InChI is InChI=1S/C16H18O3/c17-10-15(14-9-11-6-7-13(14)8-11)19-16(18)12-4-2-1-3-5-12/h1-7,11,13-15,17H,8-10H2/t11?,13?,14?,15-/m0/s1.
What are the key properties of [(1R)-1-(2-bicyclo[2.2.1]hept-5-enyl)-2-hydroxyethyl] benzoate?
[(1R)-1-(2-bicyclo[2.2.1]hept-5-enyl)-2-hydroxyethyl] benzoate has a molecular weight of 258.32 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-bicyclo[2.2.1]hept-5-enyl)-2-hydroxyethyl] benzoate is sourced from PubChem (CID 59886659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).