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

C16H18O2 — CID 98571872

IUPAC[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl 2-phenylacetate
SMILESO=C(Cc1ccccc1)OC[C@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C16H18O2/c17-16(10-12-4-2-1-3-5-12)18-11-15-9-13-6-7-14(15)8-13/h1-7,13-15H,8-11H2/t13-,14-,15+/m0/s1
InChIKeyMYZMQJUPBPHYEW-SOUVJXGZSA-N
MW242.32 g/mol
LogP2.98
Rot. Bonds4

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

[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl 2-phenylacetate (PubChem CID 98571872) has the molecular formula C16H18O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is [(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl 2-phenylacetate.

Molecular Properties

Compound Name[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl 2-phenylacetate
PubChem CID98571872
Molecular FormulaC16H18O2
Molecular Weight242.32 g/mol
Exact Mass242.13
IUPAC Name[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl 2-phenylacetate
SMILESO=C(Cc1ccccc1)OC[C@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C16H18O2/c17-16(10-12-4-2-1-3-5-12)18-11-15-9-13-6-7-14(15)8-13/h1-7,13-15H,8-11H2/t13-,14-,15+/m0/s1
InChIKeyMYZMQJUPBPHYEW-SOUVJXGZSA-N
XLogP2.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate
CID 155012287
2-bicyclo[2.2.1]hept-5-enylmethyl 4-phenylbenzoate
CID 22237216
2-bicyclo[2.2.1]hept-5-enylmethyl 9H-fluoren-9-ylmethyl carbonate
CID 126627659
[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl butanoate
CID 91136467
(1S,4R,5R)-5-(phenoxymethyl)bicyclo[2.2.1]hept-2-ene
CID 100999801
[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl N-[[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methoxycarbonylamino]carbamate
CID 134883298
9H-fluoren-9-ylmethyl 2-phenylacetate
CID 90913061
2-bicyclo[2.2.1]hept-5-enylmethyl 3-methoxypropanoate
CID 151716584
5-(2-phenylethyl)bicyclo[2.2.1]hept-2-ene
CID 21426212
[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl 2-phenylacetate
CID 145196391
[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl (1R,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 124933514
bis(2-bicyclo[2.2.1]hept-5-enylmethoxy)-diphenylsilane
CID 22983009

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl 2-phenylacetate?
The IUPAC name of [(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl 2-phenylacetate (CID 98571872) is [(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl 2-phenylacetate.
What is the SMILES notation for [(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl 2-phenylacetate?
The canonical SMILES for [(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl 2-phenylacetate is O=C(Cc1ccccc1)OC[C@H]1C[C@H]2C=C[C@H]1C2.
What is the InChIKey of [(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl 2-phenylacetate?
The InChIKey is MYZMQJUPBPHYEW-SOUVJXGZSA-N. The full InChI is InChI=1S/C16H18O2/c17-16(10-12-4-2-1-3-5-12)18-11-15-9-13-6-7-14(15)8-13/h1-7,13-15H,8-11H2/t13-,14-,15+/m0/s1.
What are the key properties of [(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl 2-phenylacetate?
[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl 2-phenylacetate has a molecular weight of 242.32 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl 2-phenylacetate is sourced from PubChem (CID 98571872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).