cis-methyl (3R,5S)-3,4,5-trihydroxycyclohexane-1-carboxylate

C8H14O5 — CID 46188180

IUPACcis-methyl (3R,5S)-3,4,5-trihydroxycyclohexane-1-carboxylate
SMILESCOC(=O)C1C[C@@H](O)C(O)[C@@H](O)C1
InChIInChI=1S/C8H14O5/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h4-7,9-11H,2-3H2,1H3/t4?,5-,6+,7?
InChIKeyBHBGXBOEMPWGLO-ICQZWEGKSA-N
MW190.19 g/mol
LogP-1.35
Rot. Bonds1

About cis-methyl (3R,5S)-3,4,5-trihydroxycyclohexane-1-carboxylate

cis-methyl (3R,5S)-3,4,5-trihydroxycyclohexane-1-carboxylate (PubChem CID 46188180) has the molecular formula C8H14O5 and a molecular weight of 190.19 g/mol. Its IUPAC name is cis-methyl (3R,5S)-3,4,5-trihydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (3R,5S)-3,4,5-trihydroxycyclohexane-1-carboxylate
PubChem CID46188180
Molecular FormulaC8H14O5
Molecular Weight190.19 g/mol
Exact Mass190.08
IUPAC Namecis-methyl (3R,5S)-3,4,5-trihydroxycyclohexane-1-carboxylate
SMILESCOC(=O)C1C[C@@H](O)C(O)[C@@H](O)C1
InChIInChI=1S/C8H14O5/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h4-7,9-11H,2-3H2,1H3/t4?,5-,6+,7?
InChIKeyBHBGXBOEMPWGLO-ICQZWEGKSA-N
XLogP-1.35
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.19
LogP ≤ 5-1.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-methyl (3R,5S)-3,4,5-trihydroxycyclohexane-1-carboxylate?
The IUPAC name of cis-methyl (3R,5S)-3,4,5-trihydroxycyclohexane-1-carboxylate (CID 46188180) is cis-methyl (3R,5S)-3,4,5-trihydroxycyclohexane-1-carboxylate.
What is the SMILES notation for cis-methyl (3R,5S)-3,4,5-trihydroxycyclohexane-1-carboxylate?
The canonical SMILES for cis-methyl (3R,5S)-3,4,5-trihydroxycyclohexane-1-carboxylate is COC(=O)C1C[C@@H](O)C(O)[C@@H](O)C1.
What is the InChIKey of cis-methyl (3R,5S)-3,4,5-trihydroxycyclohexane-1-carboxylate?
The InChIKey is BHBGXBOEMPWGLO-ICQZWEGKSA-N. The full InChI is InChI=1S/C8H14O5/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h4-7,9-11H,2-3H2,1H3/t4?,5-,6+,7?.
What are the key properties of cis-methyl (3R,5S)-3,4,5-trihydroxycyclohexane-1-carboxylate?
cis-methyl (3R,5S)-3,4,5-trihydroxycyclohexane-1-carboxylate has a molecular weight of 190.19 g/mol, XLogP of -1.35, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (3R,5S)-3,4,5-trihydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 46188180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).