dimethyl (1R,4S,5S,7R)-5-hydroxy-7-(2-methoxyphenyl)cycloheptane-1,4-dicarboxylate

C18H24O6 — CID 15761619

IUPACdimethyl (1R,4S,5S,7R)-5-hydroxy-7-(2-methoxyphenyl)cycloheptane-1,4-dicarboxylate
SMILESCOC(=O)[C@H]1CC[C@@H](C(=O)OC)[C@H](c2ccccc2OC)C[C@@H]1O
InChIInChI=1S/C18H24O6/c1-22-16-7-5-4-6-11(16)14-10-15(19)13(18(21)24-3)9-8-12(14)17(20)23-2/h4-7,12-15,19H,8-10H2,1-3H3/t12-,13+,14+,15+/m1/s1
InChIKeyJSFNXJGGFXNEFB-QPSCCSFWSA-N
MW336.38 g/mol
LogP1.90
Rot. Bonds4

About dimethyl (1R,4S,5S,7R)-5-hydroxy-7-(2-methoxyphenyl)cycloheptane-1,4-dicarboxylate

dimethyl (1R,4S,5S,7R)-5-hydroxy-7-(2-methoxyphenyl)cycloheptane-1,4-dicarboxylate (PubChem CID 15761619) has the molecular formula C18H24O6 and a molecular weight of 336.38 g/mol. Its IUPAC name is dimethyl (1R,4S,5S,7R)-5-hydroxy-7-(2-methoxyphenyl)cycloheptane-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,4S,5S,7R)-5-hydroxy-7-(2-methoxyphenyl)cycloheptane-1,4-dicarboxylate
PubChem CID15761619
Molecular FormulaC18H24O6
Molecular Weight336.38 g/mol
Exact Mass336.16
IUPAC Namedimethyl (1R,4S,5S,7R)-5-hydroxy-7-(2-methoxyphenyl)cycloheptane-1,4-dicarboxylate
SMILESCOC(=O)[C@H]1CC[C@@H](C(=O)OC)[C@H](c2ccccc2OC)C[C@@H]1O
InChIInChI=1S/C18H24O6/c1-22-16-7-5-4-6-11(16)14-10-15(19)13(18(21)24-3)9-8-12(14)17(20)23-2/h4-7,12-15,19H,8-10H2,1-3H3/t12-,13+,14+,15+/m1/s1
InChIKeyJSFNXJGGFXNEFB-QPSCCSFWSA-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,5S,7R)-5-hydroxy-7-(2-methoxyphenyl)cycloheptane-1,4-dicarboxylate with MolForge

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Related Compounds

methyl (3R,4R)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylate
CID 51441231
dimethyl (1R,4S,5R,7R)-5-hydroxy-7-(4-methoxyphenyl)cycloheptane-1,4-dicarboxylate
CID 10616838
1-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(1S,2S)-2-(2-methoxyphenyl)cyclopropyl]urea
CID 124850518
cis-methyl (1S,2R)-2-phenylcyclobutane-1-carboxylate
CID 99991979
2-ethyl-3-(2-methoxyphenyl)cyclobutan-1-ol
CID 81416655
methyl 2-(2-bromophenyl)cyclopropane-1-carboxylate
CID 85264672
trans-(1R,2R)-N-(2-hydroxy-2-phenylethyl)-2-(2-methoxyphenyl)cyclopropane-1-carboxamide
CID 138039139
1,2,3,4-tetrahydronaphthalen-2-yl 2-(2-methoxyphenyl)cyclopropane-1-carboxylate
CID 86890661
1-methoxy-2-(2-methylcyclopropyl)benzene
CID 12651013
methyl (2S,4R)-4-(2-methoxyphenyl)piperidine-2-carboxylate
CID 96530315
[4-[(1S,2R)-2-hydroxycyclopentyl]piperazin-1-yl]-[(1S,2R)-2-(2-methoxyphenyl)cyclopropyl]methanone
CID 124853797
(3R)-3-hydroxy-N-[(1S,2S)-2-(2-methoxyphenyl)cyclopropyl]piperidine-1-carboxamide
CID 100866451

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,4S,5S,7R)-5-hydroxy-7-(2-methoxyphenyl)cycloheptane-1,4-dicarboxylate?
The IUPAC name of dimethyl (1R,4S,5S,7R)-5-hydroxy-7-(2-methoxyphenyl)cycloheptane-1,4-dicarboxylate (CID 15761619) is dimethyl (1R,4S,5S,7R)-5-hydroxy-7-(2-methoxyphenyl)cycloheptane-1,4-dicarboxylate.
What is the SMILES notation for dimethyl (1R,4S,5S,7R)-5-hydroxy-7-(2-methoxyphenyl)cycloheptane-1,4-dicarboxylate?
The canonical SMILES for dimethyl (1R,4S,5S,7R)-5-hydroxy-7-(2-methoxyphenyl)cycloheptane-1,4-dicarboxylate is COC(=O)[C@H]1CC[C@@H](C(=O)OC)[C@H](c2ccccc2OC)C[C@@H]1O.
What is the InChIKey of dimethyl (1R,4S,5S,7R)-5-hydroxy-7-(2-methoxyphenyl)cycloheptane-1,4-dicarboxylate?
The InChIKey is JSFNXJGGFXNEFB-QPSCCSFWSA-N. The full InChI is InChI=1S/C18H24O6/c1-22-16-7-5-4-6-11(16)14-10-15(19)13(18(21)24-3)9-8-12(14)17(20)23-2/h4-7,12-15,19H,8-10H2,1-3H3/t12-,13+,14+,15+/m1/s1.
What are the key properties of dimethyl (1R,4S,5S,7R)-5-hydroxy-7-(2-methoxyphenyl)cycloheptane-1,4-dicarboxylate?
dimethyl (1R,4S,5S,7R)-5-hydroxy-7-(2-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,5S,7R)-5-hydroxy-7-(2-methoxyphenyl)cycloheptane-1,4-dicarboxylate is sourced from PubChem (CID 15761619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).