cis-dimethyl (3R,4S)-3-[(S)-methoxy(phenyl)methyl]-4-(2-methylprop-1-enyl)cyclopentane-1,1-dicarboxylate

C21H28O5 — CID 134940356

IUPACcis-dimethyl (3R,4S)-3-[(S)-methoxy(phenyl)methyl]-4-(2-methylprop-1-enyl)cyclopentane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@@H]([C@H](OC)c2ccccc2)[C@H](C=C(C)C)C1
InChIInChI=1S/C21H28O5/c1-14(2)11-16-12-21(19(22)25-4,20(23)26-5)13-17(16)18(24-3)15-9-7-6-8-10-15/h6-11,16-18H,12-13H2,1-5H3/t16-,17-,18-/m1/s1
InChIKeyNJRXCJIWCXRHJI-KZNAEPCWSA-N
MW360.45 g/mol
LogP3.70
Rot. Bonds6

About cis-dimethyl (3R,4S)-3-[(S)-methoxy(phenyl)methyl]-4-(2-methylprop-1-enyl)cyclopentane-1,1-dicarboxylate

cis-dimethyl (3R,4S)-3-[(S)-methoxy(phenyl)methyl]-4-(2-methylprop-1-enyl)cyclopentane-1,1-dicarboxylate (PubChem CID 134940356) has the molecular formula C21H28O5 and a molecular weight of 360.45 g/mol. Its IUPAC name is cis-dimethyl (3R,4S)-3-[(S)-methoxy(phenyl)methyl]-4-(2-methylprop-1-enyl)cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namecis-dimethyl (3R,4S)-3-[(S)-methoxy(phenyl)methyl]-4-(2-methylprop-1-enyl)cyclopentane-1,1-dicarboxylate
PubChem CID134940356
Molecular FormulaC21H28O5
Molecular Weight360.45 g/mol
Exact Mass360.19
IUPAC Namecis-dimethyl (3R,4S)-3-[(S)-methoxy(phenyl)methyl]-4-(2-methylprop-1-enyl)cyclopentane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@@H]([C@H](OC)c2ccccc2)[C@H](C=C(C)C)C1
InChIInChI=1S/C21H28O5/c1-14(2)11-16-12-21(19(22)25-4,20(23)26-5)13-17(16)18(24-3)15-9-7-6-8-10-15/h6-11,16-18H,12-13H2,1-5H3/t16-,17-,18-/m1/s1
InChIKeyNJRXCJIWCXRHJI-KZNAEPCWSA-N
XLogP3.70
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze cis-dimethyl (3R,4S)-3-[(S)-methoxy(phenyl)methyl]-4-(2-methylprop-1-enyl)cyclopentane-1,1-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9,9-Dimethyl-6-phenyl-7-oxaspiro[4.5]decane-8,10-dione
CID 2940482
Acetic acid (2R,3R,4R,5R,6R)-3-acetoxy-5,6-diethoxy-8-oxo-2-phenyl-oxocan-4-yl ester
CID 10454124
Cyclohexanepropanoicacid, 1-(ethoxycarbonyl)-2-oxo-, phenylmethyl ester
CID 240484
14-Phenyl-13-oxadispiro[4.1.4.3]tetradecane-6,12-dione
CID 2941512
3,3,5-trimethyl-6-phenyldihydro-2H-pyran-2,4(3H)-dione
CID 5168343
ethyl 3-(4-tert-butylphenyl)-4-oxo-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate
CID 54584603
ethyl 4-oxo-3-phenyl-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate
CID 54585542
(2S,3S,5R)-5-(benzyloxy)-2-hexyl-3-hydroxyhexadecanoic acid
CID 10479487
5-Ethyl-3,3-dimethyl-6-phenyldihydro-2H-pyran-2,4(3H)-dione
CID 550727
4-Methyl-3-phenyl-2-oxaspiro[5.5]undecane-1,5-dione
CID 573486
2H-Pyran-2,4(3H)-dione, dihydro-3,5,5-trimethyl-6-phenyl-
CID 3132957
Diethyl 2-(4-fluorophenyl)-4-methylideneoxolane-3,3-dicarboxylate
CID 11088553

Frequently Asked Questions

What is the IUPAC name of cis-dimethyl (3R,4S)-3-[(S)-methoxy(phenyl)methyl]-4-(2-methylprop-1-enyl)cyclopentane-1,1-dicarboxylate?
The IUPAC name of cis-dimethyl (3R,4S)-3-[(S)-methoxy(phenyl)methyl]-4-(2-methylprop-1-enyl)cyclopentane-1,1-dicarboxylate (CID 134940356) is cis-dimethyl (3R,4S)-3-[(S)-methoxy(phenyl)methyl]-4-(2-methylprop-1-enyl)cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for cis-dimethyl (3R,4S)-3-[(S)-methoxy(phenyl)methyl]-4-(2-methylprop-1-enyl)cyclopentane-1,1-dicarboxylate?
The canonical SMILES for cis-dimethyl (3R,4S)-3-[(S)-methoxy(phenyl)methyl]-4-(2-methylprop-1-enyl)cyclopentane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)C[C@@H]([C@H](OC)c2ccccc2)[C@H](C=C(C)C)C1.
What is the InChIKey of cis-dimethyl (3R,4S)-3-[(S)-methoxy(phenyl)methyl]-4-(2-methylprop-1-enyl)cyclopentane-1,1-dicarboxylate?
The InChIKey is NJRXCJIWCXRHJI-KZNAEPCWSA-N. The full InChI is InChI=1S/C21H28O5/c1-14(2)11-16-12-21(19(22)25-4,20(23)26-5)13-17(16)18(24-3)15-9-7-6-8-10-15/h6-11,16-18H,12-13H2,1-5H3/t16-,17-,18-/m1/s1.
What are the key properties of cis-dimethyl (3R,4S)-3-[(S)-methoxy(phenyl)methyl]-4-(2-methylprop-1-enyl)cyclopentane-1,1-dicarboxylate?
cis-dimethyl (3R,4S)-3-[(S)-methoxy(phenyl)methyl]-4-(2-methylprop-1-enyl)cyclopentane-1,1-dicarboxylate has a molecular weight of 360.45 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-dimethyl (3R,4S)-3-[(S)-methoxy(phenyl)methyl]-4-(2-methylprop-1-enyl)cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 134940356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).