cis-methyl (1S,2S)-2-(4-hydroxy-3-methylphenyl)-1,2-dimethylcyclopentane-1-carboxylate

C16H22O3 — CID 101223308

IUPACcis-methyl (1S,2S)-2-(4-hydroxy-3-methylphenyl)-1,2-dimethylcyclopentane-1-carboxylate
SMILESCOC(=O)[C@@]1(C)CCC[C@@]1(C)c1ccc(O)c(C)c1
InChIInChI=1S/C16H22O3/c1-11-10-12(6-7-13(11)17)15(2)8-5-9-16(15,3)14(18)19-4/h6-7,10,17H,5,8-9H2,1-4H3/t15-,16+/m0/s1
InChIKeyDEPSMPASDNZVIS-JKSUJKDBSA-N
MW262.35 g/mol
LogP3.32
Rot. Bonds2

About cis-methyl (1S,2S)-2-(4-hydroxy-3-methylphenyl)-1,2-dimethylcyclopentane-1-carboxylate

cis-methyl (1S,2S)-2-(4-hydroxy-3-methylphenyl)-1,2-dimethylcyclopentane-1-carboxylate (PubChem CID 101223308) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is cis-methyl (1S,2S)-2-(4-hydroxy-3-methylphenyl)-1,2-dimethylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,2S)-2-(4-hydroxy-3-methylphenyl)-1,2-dimethylcyclopentane-1-carboxylate
PubChem CID101223308
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Namecis-methyl (1S,2S)-2-(4-hydroxy-3-methylphenyl)-1,2-dimethylcyclopentane-1-carboxylate
SMILESCOC(=O)[C@@]1(C)CCC[C@@]1(C)c1ccc(O)c(C)c1
InChIInChI=1S/C16H22O3/c1-11-10-12(6-7-13(11)17)15(2)8-5-9-16(15,3)14(18)19-4/h6-7,10,17H,5,8-9H2,1-4H3/t15-,16+/m0/s1
InChIKeyDEPSMPASDNZVIS-JKSUJKDBSA-N
XLogP3.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,2S)-2-(4-hydroxy-3-methylphenyl)-1,2-dimethylcyclopentane-1-carboxylate?
The IUPAC name of cis-methyl (1S,2S)-2-(4-hydroxy-3-methylphenyl)-1,2-dimethylcyclopentane-1-carboxylate (CID 101223308) is cis-methyl (1S,2S)-2-(4-hydroxy-3-methylphenyl)-1,2-dimethylcyclopentane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,2S)-2-(4-hydroxy-3-methylphenyl)-1,2-dimethylcyclopentane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,2S)-2-(4-hydroxy-3-methylphenyl)-1,2-dimethylcyclopentane-1-carboxylate is COC(=O)[C@@]1(C)CCC[C@@]1(C)c1ccc(O)c(C)c1.
What is the InChIKey of cis-methyl (1S,2S)-2-(4-hydroxy-3-methylphenyl)-1,2-dimethylcyclopentane-1-carboxylate?
The InChIKey is DEPSMPASDNZVIS-JKSUJKDBSA-N. The full InChI is InChI=1S/C16H22O3/c1-11-10-12(6-7-13(11)17)15(2)8-5-9-16(15,3)14(18)19-4/h6-7,10,17H,5,8-9H2,1-4H3/t15-,16+/m0/s1.
What are the key properties of cis-methyl (1S,2S)-2-(4-hydroxy-3-methylphenyl)-1,2-dimethylcyclopentane-1-carboxylate?
cis-methyl (1S,2S)-2-(4-hydroxy-3-methylphenyl)-1,2-dimethylcyclopentane-1-carboxylate has a molecular weight of 262.35 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,2S)-2-(4-hydroxy-3-methylphenyl)-1,2-dimethylcyclopentane-1-carboxylate is sourced from PubChem (CID 101223308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).