trans-ethyl (1S,2S)-2-hydroxy-1-[(E)-6-phenylmethoxyhex-4-enyl]cyclopentane-1-carboxylate

C21H30O4 — CID 102017219

IUPACtrans-ethyl (1S,2S)-2-hydroxy-1-[(E)-6-phenylmethoxyhex-4-enyl]cyclopentane-1-carboxylate
SMILESCCOC(=O)[C@@]1(CCC/C=C/COCc2ccccc2)CCC[C@@H]1O
InChIInChI=1S/C21H30O4/c1-2-25-20(23)21(15-10-13-19(21)22)14-8-3-4-9-16-24-17-18-11-6-5-7-12-18/h4-7,9,11-12,19,22H,2-3,8,10,13-17H2,1H3/b9-4+/t19-,21-/m0/s1
InChIKeyLYZWTDNDHKFPJK-VMSUNOLGSA-N
MW346.47 g/mol
LogP4.02
Rot. Bonds10

About trans-ethyl (1S,2S)-2-hydroxy-1-[(E)-6-phenylmethoxyhex-4-enyl]cyclopentane-1-carboxylate

trans-ethyl (1S,2S)-2-hydroxy-1-[(E)-6-phenylmethoxyhex-4-enyl]cyclopentane-1-carboxylate (PubChem CID 102017219) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is trans-ethyl (1S,2S)-2-hydroxy-1-[(E)-6-phenylmethoxyhex-4-enyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1S,2S)-2-hydroxy-1-[(E)-6-phenylmethoxyhex-4-enyl]cyclopentane-1-carboxylate
PubChem CID102017219
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Nametrans-ethyl (1S,2S)-2-hydroxy-1-[(E)-6-phenylmethoxyhex-4-enyl]cyclopentane-1-carboxylate
SMILESCCOC(=O)[C@@]1(CCC/C=C/COCc2ccccc2)CCC[C@@H]1O
InChIInChI=1S/C21H30O4/c1-2-25-20(23)21(15-10-13-19(21)22)14-8-3-4-9-16-24-17-18-11-6-5-7-12-18/h4-7,9,11-12,19,22H,2-3,8,10,13-17H2,1H3/b9-4+/t19-,21-/m0/s1
InChIKeyLYZWTDNDHKFPJK-VMSUNOLGSA-N
XLogP4.02
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2E,6Z)-8-phenylmethoxyocta-2,6-dienoate
CID 10084732
ethyl 1-(3-phenylmethoxypropyl)cyclopentane-1-carboxylate
CID 142267765
benzyl 2-hydroxy-1-(2-pyridin-2-ylethyl)cyclopentane-1-carboxylate
CID 68787107
ethyl 2-oxo-5-phenylmethoxypent-3-enoate
CID 71345997
2-methylpropyl 2-phenylmethoxy-1-propylcyclopentane-1-carboxylate
CID 141100848
ethyl 2-acetyloxy-1-(2-phenylethyl)cyclopentane-1-carboxylate
CID 69201738
ethyl (2Z,4E)-6-phenylmethoxyhexa-2,4-dienoate
CID 11499739
ethyl (2E,4E)-8-phenylmethoxyocta-2,4-dienoate
CID 11097751
methyl (1R,2S,6R)-2-(phenylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane-2-carboxylate
CID 98389801
trans-(1S,2R)-2-[(Z)-hept-1-enyl]-1-[(E)-3-phenylmethoxyprop-1-enyl]cyclohexan-1-ol
CID 72704281
benzyl 2-hydroxy-1-methylcyclohexane-1-carboxylate
CID 131741828
ethyl 2-phenyl-1-propylcyclohexane-1-carboxylate
CID 70449516

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,2S)-2-hydroxy-1-[(E)-6-phenylmethoxyhex-4-enyl]cyclopentane-1-carboxylate?
The IUPAC name of trans-ethyl (1S,2S)-2-hydroxy-1-[(E)-6-phenylmethoxyhex-4-enyl]cyclopentane-1-carboxylate (CID 102017219) is trans-ethyl (1S,2S)-2-hydroxy-1-[(E)-6-phenylmethoxyhex-4-enyl]cyclopentane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1S,2S)-2-hydroxy-1-[(E)-6-phenylmethoxyhex-4-enyl]cyclopentane-1-carboxylate?
The canonical SMILES for trans-ethyl (1S,2S)-2-hydroxy-1-[(E)-6-phenylmethoxyhex-4-enyl]cyclopentane-1-carboxylate is CCOC(=O)[C@@]1(CCC/C=C/COCc2ccccc2)CCC[C@@H]1O.
What is the InChIKey of trans-ethyl (1S,2S)-2-hydroxy-1-[(E)-6-phenylmethoxyhex-4-enyl]cyclopentane-1-carboxylate?
The InChIKey is LYZWTDNDHKFPJK-VMSUNOLGSA-N. The full InChI is InChI=1S/C21H30O4/c1-2-25-20(23)21(15-10-13-19(21)22)14-8-3-4-9-16-24-17-18-11-6-5-7-12-18/h4-7,9,11-12,19,22H,2-3,8,10,13-17H2,1H3/b9-4+/t19-,21-/m0/s1.
What are the key properties of trans-ethyl (1S,2S)-2-hydroxy-1-[(E)-6-phenylmethoxyhex-4-enyl]cyclopentane-1-carboxylate?
trans-ethyl (1S,2S)-2-hydroxy-1-[(E)-6-phenylmethoxyhex-4-enyl]cyclopentane-1-carboxylate has a molecular weight of 346.47 g/mol, XLogP of 4.02, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1S,2S)-2-hydroxy-1-[(E)-6-phenylmethoxyhex-4-enyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 102017219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).