methyl (1R,3R,4S,5R)-1,3,4-trihydroxy-5-methylcyclohexane-1-carboxylate

C9H16O5 — CID 59076452

IUPACmethyl (1R,3R,4S,5R)-1,3,4-trihydroxy-5-methylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@@]1(O)C[C@@H](C)[C@H](O)[C@H](O)C1
InChIInChI=1S/C9H16O5/c1-5-3-9(13,8(12)14-2)4-6(10)7(5)11/h5-7,10-11,13H,3-4H2,1-2H3/t5-,6-,7+,9-/m1/s1
InChIKeyJPXOKLBEMOVXEK-JAGXHNFQSA-N
MW204.22 g/mol
LogP-0.96
Rot. Bonds1

About methyl (1R,3R,4S,5R)-1,3,4-trihydroxy-5-methylcyclohexane-1-carboxylate

methyl (1R,3R,4S,5R)-1,3,4-trihydroxy-5-methylcyclohexane-1-carboxylate (PubChem CID 59076452) has the molecular formula C9H16O5 and a molecular weight of 204.22 g/mol. Its IUPAC name is methyl (1R,3R,4S,5R)-1,3,4-trihydroxy-5-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3R,4S,5R)-1,3,4-trihydroxy-5-methylcyclohexane-1-carboxylate
PubChem CID59076452
Molecular FormulaC9H16O5
Molecular Weight204.22 g/mol
Exact Mass204.10
IUPAC Namemethyl (1R,3R,4S,5R)-1,3,4-trihydroxy-5-methylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@@]1(O)C[C@@H](C)[C@H](O)[C@H](O)C1
InChIInChI=1S/C9H16O5/c1-5-3-9(13,8(12)14-2)4-6(10)7(5)11/h5-7,10-11,13H,3-4H2,1-2H3/t5-,6-,7+,9-/m1/s1
InChIKeyJPXOKLBEMOVXEK-JAGXHNFQSA-N
XLogP-0.96
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 5-0.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,3R,4S,5R)-1,3,4-trihydroxy-5-methylcyclohexane-1-carboxylate?
The IUPAC name of methyl (1R,3R,4S,5R)-1,3,4-trihydroxy-5-methylcyclohexane-1-carboxylate (CID 59076452) is methyl (1R,3R,4S,5R)-1,3,4-trihydroxy-5-methylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1R,3R,4S,5R)-1,3,4-trihydroxy-5-methylcyclohexane-1-carboxylate?
The canonical SMILES for methyl (1R,3R,4S,5R)-1,3,4-trihydroxy-5-methylcyclohexane-1-carboxylate is COC(=O)[C@@]1(O)C[C@@H](C)[C@H](O)[C@H](O)C1.
What is the InChIKey of methyl (1R,3R,4S,5R)-1,3,4-trihydroxy-5-methylcyclohexane-1-carboxylate?
The InChIKey is JPXOKLBEMOVXEK-JAGXHNFQSA-N. The full InChI is InChI=1S/C9H16O5/c1-5-3-9(13,8(12)14-2)4-6(10)7(5)11/h5-7,10-11,13H,3-4H2,1-2H3/t5-,6-,7+,9-/m1/s1.
What are the key properties of methyl (1R,3R,4S,5R)-1,3,4-trihydroxy-5-methylcyclohexane-1-carboxylate?
methyl (1R,3R,4S,5R)-1,3,4-trihydroxy-5-methylcyclohexane-1-carboxylate has a molecular weight of 204.22 g/mol, XLogP of -0.96, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3R,4S,5R)-1,3,4-trihydroxy-5-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 59076452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).