methyl (1S,2R,3R,4R,5R)-2-ethenyl-3,4-dihydroxy-5-methylcyclohexane-1-carboxylate

C11H18O4 — CID 139191186

IUPACmethyl (1S,2R,3R,4R,5R)-2-ethenyl-3,4-dihydroxy-5-methylcyclohexane-1-carboxylate
SMILESC=C[C@H]1[C@@H](O)[C@H](O)[C@H](C)C[C@@H]1C(=O)OC
InChIInChI=1S/C11H18O4/c1-4-7-8(11(14)15-3)5-6(2)9(12)10(7)13/h4,6-10,12-13H,1,5H2,2-3H3/t6-,7-,8+,9-,10-/m1/s1
InChIKeyZPOFYHCEXXVUNI-HOTMZDKISA-N
MW214.26 g/mol
LogP0.34
Rot. Bonds2

About methyl (1S,2R,3R,4R,5R)-2-ethenyl-3,4-dihydroxy-5-methylcyclohexane-1-carboxylate

methyl (1S,2R,3R,4R,5R)-2-ethenyl-3,4-dihydroxy-5-methylcyclohexane-1-carboxylate (PubChem CID 139191186) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is methyl (1S,2R,3R,4R,5R)-2-ethenyl-3,4-dihydroxy-5-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,3R,4R,5R)-2-ethenyl-3,4-dihydroxy-5-methylcyclohexane-1-carboxylate
PubChem CID139191186
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Namemethyl (1S,2R,3R,4R,5R)-2-ethenyl-3,4-dihydroxy-5-methylcyclohexane-1-carboxylate
SMILESC=C[C@H]1[C@@H](O)[C@H](O)[C@H](C)C[C@@H]1C(=O)OC
InChIInChI=1S/C11H18O4/c1-4-7-8(11(14)15-3)5-6(2)9(12)10(7)13/h4,6-10,12-13H,1,5H2,2-3H3/t6-,7-,8+,9-,10-/m1/s1
InChIKeyZPOFYHCEXXVUNI-HOTMZDKISA-N
XLogP0.34
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,3R,4R,5R)-2-ethenyl-3,4-dihydroxy-5-methylcyclohexane-1-carboxylate?
The IUPAC name of methyl (1S,2R,3R,4R,5R)-2-ethenyl-3,4-dihydroxy-5-methylcyclohexane-1-carboxylate (CID 139191186) is methyl (1S,2R,3R,4R,5R)-2-ethenyl-3,4-dihydroxy-5-methylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1S,2R,3R,4R,5R)-2-ethenyl-3,4-dihydroxy-5-methylcyclohexane-1-carboxylate?
The canonical SMILES for methyl (1S,2R,3R,4R,5R)-2-ethenyl-3,4-dihydroxy-5-methylcyclohexane-1-carboxylate is C=C[C@H]1[C@@H](O)[C@H](O)[C@H](C)C[C@@H]1C(=O)OC.
What is the InChIKey of methyl (1S,2R,3R,4R,5R)-2-ethenyl-3,4-dihydroxy-5-methylcyclohexane-1-carboxylate?
The InChIKey is ZPOFYHCEXXVUNI-HOTMZDKISA-N. The full InChI is InChI=1S/C11H18O4/c1-4-7-8(11(14)15-3)5-6(2)9(12)10(7)13/h4,6-10,12-13H,1,5H2,2-3H3/t6-,7-,8+,9-,10-/m1/s1.
What are the key properties of methyl (1S,2R,3R,4R,5R)-2-ethenyl-3,4-dihydroxy-5-methylcyclohexane-1-carboxylate?
methyl (1S,2R,3R,4R,5R)-2-ethenyl-3,4-dihydroxy-5-methylcyclohexane-1-carboxylate has a molecular weight of 214.26 g/mol, XLogP of 0.34, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,3R,4R,5R)-2-ethenyl-3,4-dihydroxy-5-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 139191186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).