cis-methyl (1S,6R)-6-hydroxy-2,2-dimethylcyclohexane-1-carboxylate

C10H18O3 — CID 129362753

IUPACcis-methyl (1S,6R)-6-hydroxy-2,2-dimethylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](O)CCCC1(C)C
InChIInChI=1S/C10H18O3/c1-10(2)6-4-5-7(11)8(10)9(12)13-3/h7-8,11H,4-6H2,1-3H3/t7-,8+/m1/s1
InChIKeyHQRNLYCQDYACSJ-SFYZADRCSA-N
MW186.25 g/mol
LogP1.35
Rot. Bonds1

About cis-methyl (1S,6R)-6-hydroxy-2,2-dimethylcyclohexane-1-carboxylate

cis-methyl (1S,6R)-6-hydroxy-2,2-dimethylcyclohexane-1-carboxylate (PubChem CID 129362753) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is cis-methyl (1S,6R)-6-hydroxy-2,2-dimethylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,6R)-6-hydroxy-2,2-dimethylcyclohexane-1-carboxylate
PubChem CID129362753
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Namecis-methyl (1S,6R)-6-hydroxy-2,2-dimethylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](O)CCCC1(C)C
InChIInChI=1S/C10H18O3/c1-10(2)6-4-5-7(11)8(10)9(12)13-3/h7-8,11H,4-6H2,1-3H3/t7-,8+/m1/s1
InChIKeyHQRNLYCQDYACSJ-SFYZADRCSA-N
XLogP1.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-hydroxy-2,2-dimethylcyclopentane-1-carboxylate
CID 170070981
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CID 101048562
methyl (1S,1aS,1bR,5S,5aR,6aR)-5-hydroxy-1b-methyl-1a,2,3,4,5,5a,6,6a-octahydro-1H-cyclopropa[a]indene-1-carboxylate
CID 53474437
dimethyl 1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 5081715
methyl (1S,2S,8aR)-2-formyloxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-1-carboxylate
CID 10779270
cis-ethyl (1S,6R)-6-ethyl-2,2-dimethylcyclohexane-1-carboxylate
CID 54441398
N,2,2,6-tetramethylcyclohexane-1-carboxamide
CID 66694446
methyl (1S,3aS,4R,7aS)-1-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate
CID 118606151
dimethyl 3,3-dimethyl-1,2,5,6,7,8-hexahydropyrrolizine-1,2-dicarboxylate
CID 5200290
methyl (2S,7R,8S,9R)-2,6,6,9-tetramethyl-11-oxotricyclo[5.4.0.02,9]undecane-8-carboxylate
CID 177482417
S-[2-(4-methoxyphenyl)ethyl] 2,2,6-trimethylcyclohexane-1-carbothioate
CID 138572000
methyl 4-[[(1R,6S)-2,2,6-trimethylcyclohexanecarbonyl]amino]benzoate
CID 142560538

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,6R)-6-hydroxy-2,2-dimethylcyclohexane-1-carboxylate?
The IUPAC name of cis-methyl (1S,6R)-6-hydroxy-2,2-dimethylcyclohexane-1-carboxylate (CID 129362753) is cis-methyl (1S,6R)-6-hydroxy-2,2-dimethylcyclohexane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,6R)-6-hydroxy-2,2-dimethylcyclohexane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,6R)-6-hydroxy-2,2-dimethylcyclohexane-1-carboxylate is COC(=O)[C@@H]1[C@H](O)CCCC1(C)C.
What is the InChIKey of cis-methyl (1S,6R)-6-hydroxy-2,2-dimethylcyclohexane-1-carboxylate?
The InChIKey is HQRNLYCQDYACSJ-SFYZADRCSA-N. The full InChI is InChI=1S/C10H18O3/c1-10(2)6-4-5-7(11)8(10)9(12)13-3/h7-8,11H,4-6H2,1-3H3/t7-,8+/m1/s1.
What are the key properties of cis-methyl (1S,6R)-6-hydroxy-2,2-dimethylcyclohexane-1-carboxylate?
cis-methyl (1S,6R)-6-hydroxy-2,2-dimethylcyclohexane-1-carboxylate has a molecular weight of 186.25 g/mol, XLogP of 1.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,6R)-6-hydroxy-2,2-dimethylcyclohexane-1-carboxylate is sourced from PubChem (CID 129362753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).