methyl (1S,2R,4S)-2-[(R)-hydroxy(phenyl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate

C16H18O3 — CID 11817761

IUPACmethyl (1S,2R,4S)-2-[(R)-hydroxy(phenyl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)[C@]1([C@H](O)c2ccccc2)C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C16H18O3/c1-19-15(18)16(10-11-7-8-13(16)9-11)14(17)12-5-3-2-4-6-12/h2-8,11,13-14,17H,9-10H2,1H3/t11-,13+,14+,16+/m0/s1
InChIKeyZDMIYOQHJUZMTF-ADSMDIBLSA-N
MW258.32 g/mol
LogP2.48
Rot. Bonds3

About methyl (1S,2R,4S)-2-[(R)-hydroxy(phenyl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate

methyl (1S,2R,4S)-2-[(R)-hydroxy(phenyl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 11817761) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is methyl (1S,2R,4S)-2-[(R)-hydroxy(phenyl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,4S)-2-[(R)-hydroxy(phenyl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID11817761
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Namemethyl (1S,2R,4S)-2-[(R)-hydroxy(phenyl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)[C@]1([C@H](O)c2ccccc2)C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C16H18O3/c1-19-15(18)16(10-11-7-8-13(16)9-11)14(17)12-5-3-2-4-6-12/h2-8,11,13-14,17H,9-10H2,1H3/t11-,13+,14+,16+/m0/s1
InChIKeyZDMIYOQHJUZMTF-ADSMDIBLSA-N
XLogP2.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (1S,2R,4S)-2-[(R)-hydroxy(phenyl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate with MolForge

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Related Compounds

methyl 2-bromobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 14863863
methyl (1S,2S,4S)-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 132552801
benzyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 139967702
tribenzylsilyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 23136028
(4-phenylphenyl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 68913531
ethyl 2-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 69241051
ethyl (1R,2S,4R)-2-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 93483976
methyl (1R,2S,4R)-2-(4-methoxybenzoyl)oxybicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 51014786
methyl (2S)-2-(2-chloroethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 70591056
methyl (5S,7R)-3-[chloro(phenyl)methyl]adamantane-1-carboxylate
CID 101053617
1-[(1S,2R,4S)-2-benzoyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 134980042
ethyl 2-phenylselanylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 14593070

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,4S)-2-[(R)-hydroxy(phenyl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of methyl (1S,2R,4S)-2-[(R)-hydroxy(phenyl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 11817761) is methyl (1S,2R,4S)-2-[(R)-hydroxy(phenyl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for methyl (1S,2R,4S)-2-[(R)-hydroxy(phenyl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for methyl (1S,2R,4S)-2-[(R)-hydroxy(phenyl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate is COC(=O)[C@]1([C@H](O)c2ccccc2)C[C@H]2C=C[C@@H]1C2.
What is the InChIKey of methyl (1S,2R,4S)-2-[(R)-hydroxy(phenyl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is ZDMIYOQHJUZMTF-ADSMDIBLSA-N. The full InChI is InChI=1S/C16H18O3/c1-19-15(18)16(10-11-7-8-13(16)9-11)14(17)12-5-3-2-4-6-12/h2-8,11,13-14,17H,9-10H2,1H3/t11-,13+,14+,16+/m0/s1.
What are the key properties of methyl (1S,2R,4S)-2-[(R)-hydroxy(phenyl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
methyl (1S,2R,4S)-2-[(R)-hydroxy(phenyl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 258.32 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,4S)-2-[(R)-hydroxy(phenyl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 11817761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).