methyl (1R,2S,3R,4S)-2-[(E)-hex-1-enyl]-1-hydroxy-3-methyl-4-phenylcyclopentane-1-carboxylate

C20H28O3 — CID 86276427

IUPACmethyl (1R,2S,3R,4S)-2-[(E)-hex-1-enyl]-1-hydroxy-3-methyl-4-phenylcyclopentane-1-carboxylate
SMILESCCCC/C=C/[C@H]1[C@H](C)[C@@H](c2ccccc2)C[C@]1(O)C(=O)OC
InChIInChI=1S/C20H28O3/c1-4-5-6-10-13-18-15(2)17(16-11-8-7-9-12-16)14-20(18,22)19(21)23-3/h7-13,15,17-18,22H,4-6,14H2,1-3H3/b13-10+/t15-,17+,18+,20-/m1/s1
InChIKeyDRANJERHSDAQJL-FCGVUBNRSA-N
MW316.44 g/mol
LogP4.08
Rot. Bonds6

About methyl (1R,2S,3R,4S)-2-[(E)-hex-1-enyl]-1-hydroxy-3-methyl-4-phenylcyclopentane-1-carboxylate

methyl (1R,2S,3R,4S)-2-[(E)-hex-1-enyl]-1-hydroxy-3-methyl-4-phenylcyclopentane-1-carboxylate (PubChem CID 86276427) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is methyl (1R,2S,3R,4S)-2-[(E)-hex-1-enyl]-1-hydroxy-3-methyl-4-phenylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3R,4S)-2-[(E)-hex-1-enyl]-1-hydroxy-3-methyl-4-phenylcyclopentane-1-carboxylate
PubChem CID86276427
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Namemethyl (1R,2S,3R,4S)-2-[(E)-hex-1-enyl]-1-hydroxy-3-methyl-4-phenylcyclopentane-1-carboxylate
SMILESCCCC/C=C/[C@H]1[C@H](C)[C@@H](c2ccccc2)C[C@]1(O)C(=O)OC
InChIInChI=1S/C20H28O3/c1-4-5-6-10-13-18-15(2)17(16-11-8-7-9-12-16)14-20(18,22)19(21)23-3/h7-13,15,17-18,22H,4-6,14H2,1-3H3/b13-10+/t15-,17+,18+,20-/m1/s1
InChIKeyDRANJERHSDAQJL-FCGVUBNRSA-N
XLogP4.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(E)-hex-1-enyl]-1-hydroxy-3-methyl-4-phenylcyclopentane-1-carboxylate?
The IUPAC name of methyl (1R,2S,3R,4S)-2-[(E)-hex-1-enyl]-1-hydroxy-3-methyl-4-phenylcyclopentane-1-carboxylate (CID 86276427) is methyl (1R,2S,3R,4S)-2-[(E)-hex-1-enyl]-1-hydroxy-3-methyl-4-phenylcyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1R,2S,3R,4S)-2-[(E)-hex-1-enyl]-1-hydroxy-3-methyl-4-phenylcyclopentane-1-carboxylate?
The canonical SMILES for methyl (1R,2S,3R,4S)-2-[(E)-hex-1-enyl]-1-hydroxy-3-methyl-4-phenylcyclopentane-1-carboxylate is CCCC/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-[(E)-hex-1-enyl]-1-hydroxy-3-methyl-4-phenylcyclopentane-1-carboxylate?
The InChIKey is DRANJERHSDAQJL-FCGVUBNRSA-N. The full InChI is InChI=1S/C20H28O3/c1-4-5-6-10-13-18-15(2)17(16-11-8-7-9-12-16)14-20(18,22)19(21)23-3/h7-13,15,17-18,22H,4-6,14H2,1-3H3/b13-10+/t15-,17+,18+,20-/m1/s1.
What are the key properties of methyl (1R,2S,3R,4S)-2-[(E)-hex-1-enyl]-1-hydroxy-3-methyl-4-phenylcyclopentane-1-carboxylate?
methyl (1R,2S,3R,4S)-2-[(E)-hex-1-enyl]-1-hydroxy-3-methyl-4-phenylcyclopentane-1-carboxylate has a molecular weight of 316.44 g/mol, XLogP of 4.08, 6 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-[(E)-hex-1-enyl]-1-hydroxy-3-methyl-4-phenylcyclopentane-1-carboxylate is sourced from PubChem (CID 86276427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).