methyl (1S,2R,4S)-4-methyl-2-(2,3,5-trimethoxyphenyl)cyclopentane-1-carboxylate

C17H24O5 — CID 68702303

IUPACmethyl (1S,2R,4S)-4-methyl-2-(2,3,5-trimethoxyphenyl)cyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](C)C[C@H]1c1cc(OC)cc(OC)c1OC
InChIInChI=1S/C17H24O5/c1-10-6-12(14(7-10)17(18)22-5)13-8-11(19-2)9-15(20-3)16(13)21-4/h8-10,12,14H,6-7H2,1-5H3/t10-,12-,14-/m0/s1
InChIKeyYUMRTNPMGQNEKC-JKOKRWQUSA-N
MW308.37 g/mol
LogP3.02
Rot. Bonds5

About methyl (1S,2R,4S)-4-methyl-2-(2,3,5-trimethoxyphenyl)cyclopentane-1-carboxylate

methyl (1S,2R,4S)-4-methyl-2-(2,3,5-trimethoxyphenyl)cyclopentane-1-carboxylate (PubChem CID 68702303) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is methyl (1S,2R,4S)-4-methyl-2-(2,3,5-trimethoxyphenyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,4S)-4-methyl-2-(2,3,5-trimethoxyphenyl)cyclopentane-1-carboxylate
PubChem CID68702303
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Namemethyl (1S,2R,4S)-4-methyl-2-(2,3,5-trimethoxyphenyl)cyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](C)C[C@H]1c1cc(OC)cc(OC)c1OC
InChIInChI=1S/C17H24O5/c1-10-6-12(14(7-10)17(18)22-5)13-8-11(19-2)9-15(20-3)16(13)21-4/h8-10,12,14H,6-7H2,1-5H3/t10-,12-,14-/m0/s1
InChIKeyYUMRTNPMGQNEKC-JKOKRWQUSA-N
XLogP3.02
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,4S)-4-methyl-2-(2,3,5-trimethoxyphenyl)cyclopentane-1-carboxylate?
The IUPAC name of methyl (1S,2R,4S)-4-methyl-2-(2,3,5-trimethoxyphenyl)cyclopentane-1-carboxylate (CID 68702303) is methyl (1S,2R,4S)-4-methyl-2-(2,3,5-trimethoxyphenyl)cyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1S,2R,4S)-4-methyl-2-(2,3,5-trimethoxyphenyl)cyclopentane-1-carboxylate?
The canonical SMILES for methyl (1S,2R,4S)-4-methyl-2-(2,3,5-trimethoxyphenyl)cyclopentane-1-carboxylate is COC(=O)[C@H]1C[C@@H](C)C[C@H]1c1cc(OC)cc(OC)c1OC.
What is the InChIKey of methyl (1S,2R,4S)-4-methyl-2-(2,3,5-trimethoxyphenyl)cyclopentane-1-carboxylate?
The InChIKey is YUMRTNPMGQNEKC-JKOKRWQUSA-N. The full InChI is InChI=1S/C17H24O5/c1-10-6-12(14(7-10)17(18)22-5)13-8-11(19-2)9-15(20-3)16(13)21-4/h8-10,12,14H,6-7H2,1-5H3/t10-,12-,14-/m0/s1.
What are the key properties of methyl (1S,2R,4S)-4-methyl-2-(2,3,5-trimethoxyphenyl)cyclopentane-1-carboxylate?
methyl (1S,2R,4S)-4-methyl-2-(2,3,5-trimethoxyphenyl)cyclopentane-1-carboxylate has a molecular weight of 308.37 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,4S)-4-methyl-2-(2,3,5-trimethoxyphenyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 68702303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).