cis-methyl (3R,5S)-3,5-dihydroxycyclohexane-1-carboxylate

C8H14O4 — CID 11148017

IUPACcis-methyl (3R,5S)-3,5-dihydroxycyclohexane-1-carboxylate
SMILESCOC(=O)C1C[C@@H](O)C[C@@H](O)C1
InChIInChI=1S/C8H14O4/c1-12-8(11)5-2-6(9)4-7(10)3-5/h5-7,9-10H,2-4H2,1H3/t5?,6-,7+
InChIKeyJKJAVWYVQRYVFS-DGUCWDHESA-N
MW174.20 g/mol
LogP-0.32
Rot. Bonds1

About cis-methyl (3R,5S)-3,5-dihydroxycyclohexane-1-carboxylate

cis-methyl (3R,5S)-3,5-dihydroxycyclohexane-1-carboxylate (PubChem CID 11148017) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is cis-methyl (3R,5S)-3,5-dihydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (3R,5S)-3,5-dihydroxycyclohexane-1-carboxylate
PubChem CID11148017
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Namecis-methyl (3R,5S)-3,5-dihydroxycyclohexane-1-carboxylate
SMILESCOC(=O)C1C[C@@H](O)C[C@@H](O)C1
InChIInChI=1S/C8H14O4/c1-12-8(11)5-2-6(9)4-7(10)3-5/h5-7,9-10H,2-4H2,1H3/t5?,6-,7+
InChIKeyJKJAVWYVQRYVFS-DGUCWDHESA-N
XLogP-0.32
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-methyl (3R,5S)-3,5-dihydroxycyclohexane-1-carboxylate?
The IUPAC name of cis-methyl (3R,5S)-3,5-dihydroxycyclohexane-1-carboxylate (CID 11148017) is cis-methyl (3R,5S)-3,5-dihydroxycyclohexane-1-carboxylate.
What is the SMILES notation for cis-methyl (3R,5S)-3,5-dihydroxycyclohexane-1-carboxylate?
The canonical SMILES for cis-methyl (3R,5S)-3,5-dihydroxycyclohexane-1-carboxylate is COC(=O)C1C[C@@H](O)C[C@@H](O)C1.
What is the InChIKey of cis-methyl (3R,5S)-3,5-dihydroxycyclohexane-1-carboxylate?
The InChIKey is JKJAVWYVQRYVFS-DGUCWDHESA-N. The full InChI is InChI=1S/C8H14O4/c1-12-8(11)5-2-6(9)4-7(10)3-5/h5-7,9-10H,2-4H2,1H3/t5?,6-,7+.
What are the key properties of cis-methyl (3R,5S)-3,5-dihydroxycyclohexane-1-carboxylate?
cis-methyl (3R,5S)-3,5-dihydroxycyclohexane-1-carboxylate has a molecular weight of 174.20 g/mol, XLogP of -0.32, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (3R,5S)-3,5-dihydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 11148017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).