methyl (2S,6S)-6-hydroxybicyclo[2.2.2]octane-2-carboxylate

C10H16O3 — CID 2775644

IUPACmethyl (2S,6S)-6-hydroxybicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)[C@H]1CC2CCC1[C@@H](O)C2
InChIInChI=1S/C10H16O3/c1-13-10(12)8-4-6-2-3-7(8)9(11)5-6/h6-9,11H,2-5H2,1H3/t6?,7?,8-,9-/m0/s1
InChIKeyHFIRAHKXIVJIBZ-PEBLOWIWSA-N
MW184.23 g/mol
LogP0.96
Rot. Bonds1

About methyl (2S,6S)-6-hydroxybicyclo[2.2.2]octane-2-carboxylate

methyl (2S,6S)-6-hydroxybicyclo[2.2.2]octane-2-carboxylate (PubChem CID 2775644) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is methyl (2S,6S)-6-hydroxybicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,6S)-6-hydroxybicyclo[2.2.2]octane-2-carboxylate
PubChem CID2775644
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Namemethyl (2S,6S)-6-hydroxybicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)[C@H]1CC2CCC1[C@@H](O)C2
InChIInChI=1S/C10H16O3/c1-13-10(12)8-4-6-2-3-7(8)9(11)5-6/h6-9,11H,2-5H2,1H3/t6?,7?,8-,9-/m0/s1
InChIKeyHFIRAHKXIVJIBZ-PEBLOWIWSA-N
XLogP0.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (1R,2R,4S,6R)-6-hydroxybicyclo[2.2.1]heptane-2-carboxylate
CID 99564434
(1R,2R,4R,6S)-6-hydroxybicyclo[2.2.2]octane-2-carboxylic acid
CID 6934631
methyl bicyclo[2.2.2]octane-2-carboxylate
CID 159345583
(1R,4S)-6-hydroxybicyclo[2.2.2]octane-2-carboxylic acid
CID 55251773
(1S,2S,4R,6S)-6-hydroxybicyclo[2.2.2]octane-2-carboxamide
CID 130754174
ethane;methyl bicyclo[2.2.1]heptane-2-carboxylate
CID 90952196
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
methyl 2-hydroxy-4-methylcyclohexane-1-carboxylate
CID 77262266
(1S,2S,4R,5S)-4,5-dihydroxy-2-methoxycarbonylcyclohexane-1-carboxylic acid
CID 10856936
2-methoxycarbonylbicyclo[2.2.1]heptane-7-carboxylic acid
CID 564809
methyl 2-hydroxy-5-methylcyclohexane-1-carboxylate
CID 130126120

Frequently Asked Questions

What is the IUPAC name of methyl (2S,6S)-6-hydroxybicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of methyl (2S,6S)-6-hydroxybicyclo[2.2.2]octane-2-carboxylate (CID 2775644) is methyl (2S,6S)-6-hydroxybicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for methyl (2S,6S)-6-hydroxybicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for methyl (2S,6S)-6-hydroxybicyclo[2.2.2]octane-2-carboxylate is COC(=O)[C@H]1CC2CCC1[C@@H](O)C2.
What is the InChIKey of methyl (2S,6S)-6-hydroxybicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is HFIRAHKXIVJIBZ-PEBLOWIWSA-N. The full InChI is InChI=1S/C10H16O3/c1-13-10(12)8-4-6-2-3-7(8)9(11)5-6/h6-9,11H,2-5H2,1H3/t6?,7?,8-,9-/m0/s1.
What are the key properties of methyl (2S,6S)-6-hydroxybicyclo[2.2.2]octane-2-carboxylate?
methyl (2S,6S)-6-hydroxybicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 184.23 g/mol, XLogP of 0.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,6S)-6-hydroxybicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 2775644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).