methyl (1R,2S,3R,4S)-2-ethenyl-1-hydroxy-4-phenyl-3-(phenylmethoxymethyl)cyclopentane-1-carboxylate

C23H26O4 — CID 86276430

IUPACmethyl (1R,2S,3R,4S)-2-ethenyl-1-hydroxy-4-phenyl-3-(phenylmethoxymethyl)cyclopentane-1-carboxylate
SMILESC=C[C@H]1[C@H](COCc2ccccc2)[C@@H](c2ccccc2)C[C@]1(O)C(=O)OC
InChIInChI=1S/C23H26O4/c1-3-21-20(16-27-15-17-10-6-4-7-11-17)19(18-12-8-5-9-13-18)14-23(21,25)22(24)26-2/h3-13,19-21,25H,1,14-16H2,2H3/t19-,20-,21+,23-/m1/s1
InChIKeyZDCRSSUDMNLCHR-CUDBPUKSSA-N
MW366.46 g/mol
LogP3.71
Rot. Bonds7

About methyl (1R,2S,3R,4S)-2-ethenyl-1-hydroxy-4-phenyl-3-(phenylmethoxymethyl)cyclopentane-1-carboxylate

methyl (1R,2S,3R,4S)-2-ethenyl-1-hydroxy-4-phenyl-3-(phenylmethoxymethyl)cyclopentane-1-carboxylate (PubChem CID 86276430) has the molecular formula C23H26O4 and a molecular weight of 366.46 g/mol. Its IUPAC name is methyl (1R,2S,3R,4S)-2-ethenyl-1-hydroxy-4-phenyl-3-(phenylmethoxymethyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3R,4S)-2-ethenyl-1-hydroxy-4-phenyl-3-(phenylmethoxymethyl)cyclopentane-1-carboxylate
PubChem CID86276430
Molecular FormulaC23H26O4
Molecular Weight366.46 g/mol
Exact Mass366.18
IUPAC Namemethyl (1R,2S,3R,4S)-2-ethenyl-1-hydroxy-4-phenyl-3-(phenylmethoxymethyl)cyclopentane-1-carboxylate
SMILESC=C[C@H]1[C@H](COCc2ccccc2)[C@@H](c2ccccc2)C[C@]1(O)C(=O)OC
InChIInChI=1S/C23H26O4/c1-3-21-20(16-27-15-17-10-6-4-7-11-17)19(18-12-8-5-9-13-18)14-23(21,25)22(24)26-2/h3-13,19-21,25H,1,14-16H2,2H3/t19-,20-,21+,23-/m1/s1
InChIKeyZDCRSSUDMNLCHR-CUDBPUKSSA-N
XLogP3.71
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1R,2S,3R,4S)-2-ethenyl-1-hydroxy-4-phenyl-3-(phenylmethoxymethyl)cyclopentane-1-carboxylate with MolForge

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Related Compounds

Flurenol-butyl
CID 40816
Ethoxydiphenylacetic acid
CID 24119
(2R*,3S*,5R*)-4-Hydroxy-4,5-diphenyl-tetrahydrofuran-2-carboxylic acid
CID 25188731
Jatrophan
CID 145955364
Euphodendroidin N
CID 134728744
Euphodendroidin J
CID 134738649
Euphodendroidin O
CID 134752233
[(1S,2S,3S,3aS,4R,5R,9R,11R,12E,13aS)-3a,9-diacetyloxy-1-benzoyloxy-3,4,5-trihydroxy-2,5,8,8,12-pentamethyl-1,2,3,4,6,7,9,10,11,13a-decahydrocyclopenta[12]annulen-11-yl] benzoate
CID 132510909
[(1R,2R,3aR,5S,6E,11R,13R,13aS)-13-acetyloxy-2,3a-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1-phenylmethoxy-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-11-yl] acetate
CID 164611076
[(1R,2R,3aR,5S,6E,10R,11S,13R,13aS)-2,10,11-triacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1-phenylmethoxy-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-13-yl] acetate
CID 164612805
[(1R,2R,3aR,5S,6E,10R,11S,13R,13aS)-10,11-diacetyloxy-2,3a-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1-phenylmethoxy-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-13-yl] acetate
CID 164617847
2-[(2-Methylpropan-2-yl)oxy]-2-(2-phenylphenyl)acetic acid
CID 89943929

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3R,4S)-2-ethenyl-1-hydroxy-4-phenyl-3-(phenylmethoxymethyl)cyclopentane-1-carboxylate?
The IUPAC name of methyl (1R,2S,3R,4S)-2-ethenyl-1-hydroxy-4-phenyl-3-(phenylmethoxymethyl)cyclopentane-1-carboxylate (CID 86276430) is methyl (1R,2S,3R,4S)-2-ethenyl-1-hydroxy-4-phenyl-3-(phenylmethoxymethyl)cyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1R,2S,3R,4S)-2-ethenyl-1-hydroxy-4-phenyl-3-(phenylmethoxymethyl)cyclopentane-1-carboxylate?
The canonical SMILES for methyl (1R,2S,3R,4S)-2-ethenyl-1-hydroxy-4-phenyl-3-(phenylmethoxymethyl)cyclopentane-1-carboxylate is C=C[C@H]1[C@H](COCc2ccccc2)[C@@H](c2ccccc2)C[C@]1(O)C(=O)OC.
What is the InChIKey of methyl (1R,2S,3R,4S)-2-ethenyl-1-hydroxy-4-phenyl-3-(phenylmethoxymethyl)cyclopentane-1-carboxylate?
The InChIKey is ZDCRSSUDMNLCHR-CUDBPUKSSA-N. The full InChI is InChI=1S/C23H26O4/c1-3-21-20(16-27-15-17-10-6-4-7-11-17)19(18-12-8-5-9-13-18)14-23(21,25)22(24)26-2/h3-13,19-21,25H,1,14-16H2,2H3/t19-,20-,21+,23-/m1/s1.
What are the key properties of methyl (1R,2S,3R,4S)-2-ethenyl-1-hydroxy-4-phenyl-3-(phenylmethoxymethyl)cyclopentane-1-carboxylate?
methyl (1R,2S,3R,4S)-2-ethenyl-1-hydroxy-4-phenyl-3-(phenylmethoxymethyl)cyclopentane-1-carboxylate has a molecular weight of 366.46 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3R,4S)-2-ethenyl-1-hydroxy-4-phenyl-3-(phenylmethoxymethyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 86276430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).