ethyl (1R,2R,5R,6R)-6-hydroxy-5-(hydroxymethyl)-2-methylcyclohex-3-ene-1-carboxylate

C11H18O4 — CID 15040116

IUPACethyl (1R,2R,5R,6R)-6-hydroxy-5-(hydroxymethyl)-2-methylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](O)[C@@H](CO)C=C[C@H]1C
InChIInChI=1S/C11H18O4/c1-3-15-11(14)9-7(2)4-5-8(6-12)10(9)13/h4-5,7-10,12-13H,3,6H2,1-2H3/t7-,8-,9-,10-/m1/s1
InChIKeyHKUCFYHBZIWUGM-ZYUZMQFOSA-N
MW214.26 g/mol
LogP0.34
Rot. Bonds3

About ethyl (1R,2R,5R,6R)-6-hydroxy-5-(hydroxymethyl)-2-methylcyclohex-3-ene-1-carboxylate

ethyl (1R,2R,5R,6R)-6-hydroxy-5-(hydroxymethyl)-2-methylcyclohex-3-ene-1-carboxylate (PubChem CID 15040116) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is ethyl (1R,2R,5R,6R)-6-hydroxy-5-(hydroxymethyl)-2-methylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,5R,6R)-6-hydroxy-5-(hydroxymethyl)-2-methylcyclohex-3-ene-1-carboxylate
PubChem CID15040116
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Nameethyl (1R,2R,5R,6R)-6-hydroxy-5-(hydroxymethyl)-2-methylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](O)[C@@H](CO)C=C[C@H]1C
InChIInChI=1S/C11H18O4/c1-3-15-11(14)9-7(2)4-5-8(6-12)10(9)13/h4-5,7-10,12-13H,3,6H2,1-2H3/t7-,8-,9-,10-/m1/s1
InChIKeyHKUCFYHBZIWUGM-ZYUZMQFOSA-N
XLogP0.34
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
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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Related Compounds

ethyl 3-hydroxybicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 118520826
ethyl (1R,2S,3S,4S)-3-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 102174206
tetraethyl bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate
CID 12580813
trans-diethyl (1R,2R)-3-(hydroxymethyl)cyclopropane-1,2-dicarboxylate
CID 102308215
ethyl cycloprop-2-ene-1-carboxylate
CID 14936132
diethyl 3,4-dimethylcyclobutane-1,2-dicarboxylate
CID 121013896
1-O-ethyl 6-O-methyl (1S,2S,6S,8S)-8-hydroxy-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1,6-dicarboxylate
CID 10447272
ethyl (1S,3S,4R,6S)-3,4-dihydroxybicyclo[4.1.0]heptane-7-carboxylate
CID 98525001
diethyl (1S,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 102122255
ethyl (3aS,4S,5S,7aS)-5-methyl-1-oxo-3a,4,5,7a-tetrahydro-3H-2-benzofuran-4-carboxylate
CID 102595651
(1R,2R,6R)-6-ethoxycarbonyl-2-methylcyclohex-3-ene-1-carboxylic acid
CID 144904032
ethyl (3S)-3-hydroxybicyclo[2.2.2]octane-2-carboxylate
CID 146555568

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,5R,6R)-6-hydroxy-5-(hydroxymethyl)-2-methylcyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (1R,2R,5R,6R)-6-hydroxy-5-(hydroxymethyl)-2-methylcyclohex-3-ene-1-carboxylate (CID 15040116) is ethyl (1R,2R,5R,6R)-6-hydroxy-5-(hydroxymethyl)-2-methylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1R,2R,5R,6R)-6-hydroxy-5-(hydroxymethyl)-2-methylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1R,2R,5R,6R)-6-hydroxy-5-(hydroxymethyl)-2-methylcyclohex-3-ene-1-carboxylate is CCOC(=O)[C@H]1[C@H](O)[C@@H](CO)C=C[C@H]1C.
What is the InChIKey of ethyl (1R,2R,5R,6R)-6-hydroxy-5-(hydroxymethyl)-2-methylcyclohex-3-ene-1-carboxylate?
The InChIKey is HKUCFYHBZIWUGM-ZYUZMQFOSA-N. The full InChI is InChI=1S/C11H18O4/c1-3-15-11(14)9-7(2)4-5-8(6-12)10(9)13/h4-5,7-10,12-13H,3,6H2,1-2H3/t7-,8-,9-,10-/m1/s1.
What are the key properties of ethyl (1R,2R,5R,6R)-6-hydroxy-5-(hydroxymethyl)-2-methylcyclohex-3-ene-1-carboxylate?
ethyl (1R,2R,5R,6R)-6-hydroxy-5-(hydroxymethyl)-2-methylcyclohex-3-ene-1-carboxylate has a molecular weight of 214.26 g/mol, XLogP of 0.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,5R,6R)-6-hydroxy-5-(hydroxymethyl)-2-methylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 15040116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).