dimethyl (1R,4S,5R,7R)-5-hydroxy-7-(4-methoxyphenyl)cycloheptane-1,4-dicarboxylate

C18H24O6 — CID 10616838

IUPACdimethyl (1R,4S,5R,7R)-5-hydroxy-7-(4-methoxyphenyl)cycloheptane-1,4-dicarboxylate
SMILESCOC(=O)[C@H]1CC[C@@H](C(=O)OC)[C@H](c2ccc(OC)cc2)C[C@H]1O
InChIInChI=1S/C18H24O6/c1-22-12-6-4-11(5-7-12)15-10-16(19)14(18(21)24-3)9-8-13(15)17(20)23-2/h4-7,13-16,19H,8-10H2,1-3H3/t13-,14+,15+,16-/m1/s1
InChIKeyWGMWEAKKYPORPL-FXUDXRNXSA-N
MW336.38 g/mol
LogP1.90
Rot. Bonds4

About dimethyl (1R,4S,5R,7R)-5-hydroxy-7-(4-methoxyphenyl)cycloheptane-1,4-dicarboxylate

dimethyl (1R,4S,5R,7R)-5-hydroxy-7-(4-methoxyphenyl)cycloheptane-1,4-dicarboxylate (PubChem CID 10616838) has the molecular formula C18H24O6 and a molecular weight of 336.38 g/mol. Its IUPAC name is dimethyl (1R,4S,5R,7R)-5-hydroxy-7-(4-methoxyphenyl)cycloheptane-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,4S,5R,7R)-5-hydroxy-7-(4-methoxyphenyl)cycloheptane-1,4-dicarboxylate
PubChem CID10616838
Molecular FormulaC18H24O6
Molecular Weight336.38 g/mol
Exact Mass336.16
IUPAC Namedimethyl (1R,4S,5R,7R)-5-hydroxy-7-(4-methoxyphenyl)cycloheptane-1,4-dicarboxylate
SMILESCOC(=O)[C@H]1CC[C@@H](C(=O)OC)[C@H](c2ccc(OC)cc2)C[C@H]1O
InChIInChI=1S/C18H24O6/c1-22-12-6-4-11(5-7-12)15-10-16(19)14(18(21)24-3)9-8-13(15)17(20)23-2/h4-7,13-16,19H,8-10H2,1-3H3/t13-,14+,15+,16-/m1/s1
InChIKeyWGMWEAKKYPORPL-FXUDXRNXSA-N
XLogP1.90
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze dimethyl (1R,4S,5R,7R)-5-hydroxy-7-(4-methoxyphenyl)cycloheptane-1,4-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

methyl 2-[4-(bromomethoxy)phenyl]cyclopropane-1-carboxylate
CID 172729107
trans-methyl (1S,2S)-2-(4-aminophenyl)cyclopropane-1-carboxylate
CID 124585525
trans-methyl (1S,2S)-2-phenylcyclopropane-1-carboxylate
CID 642984
dimethyl (1R,4S,5S,7R)-5-hydroxy-7-(2-methoxyphenyl)cycloheptane-1,4-dicarboxylate
CID 15761619
methyl 2-[4-(methylamino)phenyl]cyclopropane-1-carboxylate
CID 59369268
cis-methyl (1S,2R)-2-phenylcyclobutane-1-carboxylate
CID 99991979
cis-(1S,2R)-2-(4-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 91536738
methyl 2-hydroxy-4-methylcyclohexane-1-carboxylate
CID 77262266
methyl 1-(cyanomethyl)-3-(4-methoxyphenyl)piperidine-4-carboxylate
CID 84757857
trans-methyl (1S,2S)-2-[4-(dimethoxymethyl)phenyl]cyclopropane-1-carboxylate
CID 72544165
trans-methyl (1S,2S)-2-(4-cyanophenyl)cyclopropane-1-carboxylate
CID 132565923
trans-methyl (1S,2S)-2-(4-ethynylphenyl)cyclopropane-1-carboxylate
CID 124564799

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,4S,5R,7R)-5-hydroxy-7-(4-methoxyphenyl)cycloheptane-1,4-dicarboxylate?
The IUPAC name of dimethyl (1R,4S,5R,7R)-5-hydroxy-7-(4-methoxyphenyl)cycloheptane-1,4-dicarboxylate (CID 10616838) is dimethyl (1R,4S,5R,7R)-5-hydroxy-7-(4-methoxyphenyl)cycloheptane-1,4-dicarboxylate.
What is the SMILES notation for dimethyl (1R,4S,5R,7R)-5-hydroxy-7-(4-methoxyphenyl)cycloheptane-1,4-dicarboxylate?
The canonical SMILES for dimethyl (1R,4S,5R,7R)-5-hydroxy-7-(4-methoxyphenyl)cycloheptane-1,4-dicarboxylate is COC(=O)[C@H]1CC[C@@H](C(=O)OC)[C@H](c2ccc(OC)cc2)C[C@H]1O.
What is the InChIKey of dimethyl (1R,4S,5R,7R)-5-hydroxy-7-(4-methoxyphenyl)cycloheptane-1,4-dicarboxylate?
The InChIKey is WGMWEAKKYPORPL-FXUDXRNXSA-N. The full InChI is InChI=1S/C18H24O6/c1-22-12-6-4-11(5-7-12)15-10-16(19)14(18(21)24-3)9-8-13(15)17(20)23-2/h4-7,13-16,19H,8-10H2,1-3H3/t13-,14+,15+,16-/m1/s1.
What are the key properties of dimethyl (1R,4S,5R,7R)-5-hydroxy-7-(4-methoxyphenyl)cycloheptane-1,4-dicarboxylate?
dimethyl (1R,4S,5R,7R)-5-hydroxy-7-(4-methoxyphenyl)cycloheptane-1,4-dicarboxylate has a molecular weight of 336.38 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,4S,5R,7R)-5-hydroxy-7-(4-methoxyphenyl)cycloheptane-1,4-dicarboxylate is sourced from PubChem (CID 10616838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).