dimethyl (1S,2R,3S)-3-hydroxycyclohex-4-ene-1,2-dicarboxylate

C10H14O5 — CID 25224363

IUPACdimethyl (1S,2R,3S)-3-hydroxycyclohex-4-ene-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C(=O)OC)CC=C[C@@H]1O
InChIInChI=1S/C10H14O5/c1-14-9(12)6-4-3-5-7(11)8(6)10(13)15-2/h3,5-8,11H,4H2,1-2H3/t6-,7-,8+/m0/s1
InChIKeySCUSKFWALXEQFF-BIIVOSGPSA-N
MW214.22 g/mol
LogP-0.11
Rot. Bonds2

About dimethyl (1S,2R,3S)-3-hydroxycyclohex-4-ene-1,2-dicarboxylate

dimethyl (1S,2R,3S)-3-hydroxycyclohex-4-ene-1,2-dicarboxylate (PubChem CID 25224363) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is dimethyl (1S,2R,3S)-3-hydroxycyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2R,3S)-3-hydroxycyclohex-4-ene-1,2-dicarboxylate
PubChem CID25224363
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Namedimethyl (1S,2R,3S)-3-hydroxycyclohex-4-ene-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C(=O)OC)CC=C[C@@H]1O
InChIInChI=1S/C10H14O5/c1-14-9(12)6-4-3-5-7(11)8(6)10(13)15-2/h3,5-8,11H,4H2,1-2H3/t6-,7-,8+/m0/s1
InChIKeySCUSKFWALXEQFF-BIIVOSGPSA-N
XLogP-0.11
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (1S,2R,3R)-3-butylcyclohex-4-ene-1,2-dicarboxylate
CID 117062089
methyl 2-hydroxycyclohept-3-ene-1-carboxylate
CID 57434799
methyl (1S,6R)-6-acetylcyclohex-3-ene-1-carboxylate
CID 57166467
methyl (1R,3Z,5R,8S,9R)-5-hydroxybicyclo[6.1.0]non-3-ene-9-carboxylate
CID 171514693
methyl (1R,6S)-6-aminocyclohex-3-ene-1-carboxylate
CID 95434652
methyl (1R,6R)-6-carbonochloridoylcyclohex-3-ene-1-carboxylate
CID 45081835
methyl (1R,4aR,8aR)-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 10954443
methyl (1S,2R)-2-(1,3-dithiolan-2-yl)cyclopent-3-ene-1-carboxylate
CID 22788693
dimethyl (1R,2R,3S)-3-[1-(4-fluorophenyl)-2-methylprop-1-enyl]cyclohex-4-ene-1,2-dicarboxylate
CID 11187072
methyl 2-(1,2-dihydroxyethyl)cyclopent-3-ene-1-carboxylate
CID 170901196
methyl (1S)-2-amino-6-methylcyclohex-3-ene-1-carboxylate
CID 67989273
methyl (3aS,4S,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
CID 11481270

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2R,3S)-3-hydroxycyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of dimethyl (1S,2R,3S)-3-hydroxycyclohex-4-ene-1,2-dicarboxylate (CID 25224363) is dimethyl (1S,2R,3S)-3-hydroxycyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2R,3S)-3-hydroxycyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for dimethyl (1S,2R,3S)-3-hydroxycyclohex-4-ene-1,2-dicarboxylate is COC(=O)[C@@H]1[C@@H](C(=O)OC)CC=C[C@@H]1O.
What is the InChIKey of dimethyl (1S,2R,3S)-3-hydroxycyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is SCUSKFWALXEQFF-BIIVOSGPSA-N. The full InChI is InChI=1S/C10H14O5/c1-14-9(12)6-4-3-5-7(11)8(6)10(13)15-2/h3,5-8,11H,4H2,1-2H3/t6-,7-,8+/m0/s1.
What are the key properties of dimethyl (1S,2R,3S)-3-hydroxycyclohex-4-ene-1,2-dicarboxylate?
dimethyl (1S,2R,3S)-3-hydroxycyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 214.22 g/mol, XLogP of -0.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2R,3S)-3-hydroxycyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 25224363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).