trans-methyl (1S,2S)-2-hydroxycyclohexane-1-carboxylate

C8H14O3 — CID 642634

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

About trans-methyl (1S,2S)-2-hydroxycyclohexane-1-carboxylate

trans-methyl (1S,2S)-2-hydroxycyclohexane-1-carboxylate (PubChem CID 642634) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is trans-methyl (1S,2S)-2-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,2S)-2-hydroxycyclohexane-1-carboxylate
PubChem CID642634
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Nametrans-methyl (1S,2S)-2-hydroxycyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C8H14O3/c1-11-8(10)6-4-2-3-5-7(6)9/h6-7,9H,2-5H2,1H3/t6-,7-/m0/s1
InChIKeyIAJQZEQYGUQTQS-BQBZGAKWSA-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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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,2S)-2-hydroxycyclohexane-1-carboxylate?
The IUPAC name of trans-methyl (1S,2S)-2-hydroxycyclohexane-1-carboxylate (CID 642634) is trans-methyl (1S,2S)-2-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,2S)-2-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,2S)-2-hydroxycyclohexane-1-carboxylate is COC(=O)[C@H]1CCCC[C@@H]1O.
What is the InChIKey of trans-methyl (1S,2S)-2-hydroxycyclohexane-1-carboxylate?
The InChIKey is IAJQZEQYGUQTQS-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H14O3/c1-11-8(10)6-4-2-3-5-7(6)9/h6-7,9H,2-5H2,1H3/t6-,7-/m0/s1.
What are the key properties of trans-methyl (1S,2S)-2-hydroxycyclohexane-1-carboxylate?
trans-methyl (1S,2S)-2-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 trans-methyl (1S,2S)-2-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 642634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).