cis-methyl (1S,3R)-3-hydroxycyclohexane-1-carboxylate

C8H14O3 — CID 58952956

IUPACcis-methyl (1S,3R)-3-hydroxycyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CCC[C@@H](O)C1
InChIInChI=1S/C8H14O3/c1-11-8(10)6-3-2-4-7(9)5-6/h6-7,9H,2-5H2,1H3/t6-,7+/m0/s1
InChIKeyOXQRLBFDJMSRMM-NKWVEPMBSA-N
MW158.20 g/mol
LogP0.71
Rot. Bonds1

About cis-methyl (1S,3R)-3-hydroxycyclohexane-1-carboxylate

cis-methyl (1S,3R)-3-hydroxycyclohexane-1-carboxylate (PubChem CID 58952956) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is cis-methyl (1S,3R)-3-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,3R)-3-hydroxycyclohexane-1-carboxylate
PubChem CID58952956
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Namecis-methyl (1S,3R)-3-hydroxycyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CCC[C@@H](O)C1
InChIInChI=1S/C8H14O3/c1-11-8(10)6-3-2-4-7(9)5-6/h6-7,9H,2-5H2,1H3/t6-,7+/m0/s1
InChIKeyOXQRLBFDJMSRMM-NKWVEPMBSA-N
XLogP0.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-hydroxycyclohexane-1-carboxylate;hydrate
CID 172848258
methyl (1R)-3-hydroxycyclopentane-1-carboxylate
CID 90130718
cis-methyl (1S,3R)-3-hydroxycyclopentane-1-carboxylate
CID 58928079
trans-dimethyl (1R,3R)-cyclohexane-1,3-dicarboxylate
CID 83819230
methyl cyclobutanecarboxylate;hydrate
CID 175300594
dimethyl cycloheptane-1,4-dicarboxylate
CID 139878536
cis-methyl (1R,3S)-3-methylcyclohexane-1-carboxylate
CID 91799283
methyl (1S)-3-methylcyclohexane-1-carboxylate
CID 89338226
methyl 3-methoxycyclohexane-1-carboxylate
CID 22933793
trans-methyl (1S,3S)-3-sulfanylcyclohexane-1-carboxylate
CID 159774506
cis-dimethyl (1R,3S)-cyclopentane-1,3-dicarboxylate
CID 642990
cis-methyl (1S,3R)-3-aminocyclohexane-1-carboxylate;cis-methyl (1R,3S)-3-aminocyclohexane-1-carboxylate;dihydrochloride
CID 170996917

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,3R)-3-hydroxycyclohexane-1-carboxylate?
The IUPAC name of cis-methyl (1S,3R)-3-hydroxycyclohexane-1-carboxylate (CID 58952956) is cis-methyl (1S,3R)-3-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,3R)-3-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,3R)-3-hydroxycyclohexane-1-carboxylate is COC(=O)[C@H]1CCC[C@@H](O)C1.
What is the InChIKey of cis-methyl (1S,3R)-3-hydroxycyclohexane-1-carboxylate?
The InChIKey is OXQRLBFDJMSRMM-NKWVEPMBSA-N. The full InChI is InChI=1S/C8H14O3/c1-11-8(10)6-3-2-4-7(9)5-6/h6-7,9H,2-5H2,1H3/t6-,7+/m0/s1.
What are the key properties of cis-methyl (1S,3R)-3-hydroxycyclohexane-1-carboxylate?
cis-methyl (1S,3R)-3-hydroxycyclohexane-1-carboxylate has a molecular weight of 158.20 g/mol, XLogP of 0.71, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,3R)-3-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 58952956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).