methyl (1R,2S,3R,4S)-2-ethenyl-1-hydroxy-3-methyl-4-phenylcyclopentane-1-carboxylate

C16H20O3 — CID 86276435

IUPACmethyl (1R,2S,3R,4S)-2-ethenyl-1-hydroxy-3-methyl-4-phenylcyclopentane-1-carboxylate
SMILESC=C[C@H]1[C@H](C)[C@@H](c2ccccc2)C[C@]1(O)C(=O)OC
InChIInChI=1S/C16H20O3/c1-4-14-11(2)13(12-8-6-5-7-9-12)10-16(14,18)15(17)19-3/h4-9,11,13-14,18H,1,10H2,2-3H3/t11-,13+,14+,16-/m1/s1
InChIKeyQGBZBUGUSYXIEJ-AOLWHUPESA-N
MW260.33 g/mol
LogP2.52
Rot. Bonds3

About methyl (1R,2S,3R,4S)-2-ethenyl-1-hydroxy-3-methyl-4-phenylcyclopentane-1-carboxylate

methyl (1R,2S,3R,4S)-2-ethenyl-1-hydroxy-3-methyl-4-phenylcyclopentane-1-carboxylate (PubChem CID 86276435) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is methyl (1R,2S,3R,4S)-2-ethenyl-1-hydroxy-3-methyl-4-phenylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3R,4S)-2-ethenyl-1-hydroxy-3-methyl-4-phenylcyclopentane-1-carboxylate
PubChem CID86276435
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Namemethyl (1R,2S,3R,4S)-2-ethenyl-1-hydroxy-3-methyl-4-phenylcyclopentane-1-carboxylate
SMILESC=C[C@H]1[C@H](C)[C@@H](c2ccccc2)C[C@]1(O)C(=O)OC
InChIInChI=1S/C16H20O3/c1-4-14-11(2)13(12-8-6-5-7-9-12)10-16(14,18)15(17)19-3/h4-9,11,13-14,18H,1,10H2,2-3H3/t11-,13+,14+,16-/m1/s1
InChIKeyQGBZBUGUSYXIEJ-AOLWHUPESA-N
XLogP2.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3R,4S)-2-ethenyl-1-hydroxy-3-methyl-4-phenylcyclopentane-1-carboxylate?
The IUPAC name of methyl (1R,2S,3R,4S)-2-ethenyl-1-hydroxy-3-methyl-4-phenylcyclopentane-1-carboxylate (CID 86276435) is methyl (1R,2S,3R,4S)-2-ethenyl-1-hydroxy-3-methyl-4-phenylcyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1R,2S,3R,4S)-2-ethenyl-1-hydroxy-3-methyl-4-phenylcyclopentane-1-carboxylate?
The canonical SMILES for methyl (1R,2S,3R,4S)-2-ethenyl-1-hydroxy-3-methyl-4-phenylcyclopentane-1-carboxylate is C=C[C@H]1[C@H](C)[C@@H](c2ccccc2)C[C@]1(O)C(=O)OC.
What is the InChIKey of methyl (1R,2S,3R,4S)-2-ethenyl-1-hydroxy-3-methyl-4-phenylcyclopentane-1-carboxylate?
The InChIKey is QGBZBUGUSYXIEJ-AOLWHUPESA-N. The full InChI is InChI=1S/C16H20O3/c1-4-14-11(2)13(12-8-6-5-7-9-12)10-16(14,18)15(17)19-3/h4-9,11,13-14,18H,1,10H2,2-3H3/t11-,13+,14+,16-/m1/s1.
What are the key properties of methyl (1R,2S,3R,4S)-2-ethenyl-1-hydroxy-3-methyl-4-phenylcyclopentane-1-carboxylate?
methyl (1R,2S,3R,4S)-2-ethenyl-1-hydroxy-3-methyl-4-phenylcyclopentane-1-carboxylate has a molecular weight of 260.33 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3R,4S)-2-ethenyl-1-hydroxy-3-methyl-4-phenylcyclopentane-1-carboxylate is sourced from PubChem (CID 86276435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).