dimethyl (1S,2S,5S)-5-acetyloxycyclohex-3-ene-1,2-dicarboxylate

C12H16O6 — CID 11010573

IUPACdimethyl (1S,2S,5S)-5-acetyloxycyclohex-3-ene-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1C=C[C@@H](OC(C)=O)C[C@@H]1C(=O)OC
InChIInChI=1S/C12H16O6/c1-7(13)18-8-4-5-9(11(14)16-2)10(6-8)12(15)17-3/h4-5,8-10H,6H2,1-3H3/t8-,9+,10+/m1/s1
InChIKeyGPRRNBWTGVRPTP-UTLUCORTSA-N
MW256.25 g/mol
LogP0.46
Rot. Bonds3

About dimethyl (1S,2S,5S)-5-acetyloxycyclohex-3-ene-1,2-dicarboxylate

dimethyl (1S,2S,5S)-5-acetyloxycyclohex-3-ene-1,2-dicarboxylate (PubChem CID 11010573) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is dimethyl (1S,2S,5S)-5-acetyloxycyclohex-3-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2S,5S)-5-acetyloxycyclohex-3-ene-1,2-dicarboxylate
PubChem CID11010573
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Namedimethyl (1S,2S,5S)-5-acetyloxycyclohex-3-ene-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1C=C[C@@H](OC(C)=O)C[C@@H]1C(=O)OC
InChIInChI=1S/C12H16O6/c1-7(13)18-8-4-5-9(11(14)16-2)10(6-8)12(15)17-3/h4-5,8-10H,6H2,1-3H3/t8-,9+,10+/m1/s1
InChIKeyGPRRNBWTGVRPTP-UTLUCORTSA-N
XLogP0.46
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(1R)-4-hydroxycyclopent-2-en-1-yl] acetate
CID 90185782
[(1R,4S)-4-methylcyclopent-2-en-1-yl] acetate
CID 1277673
[(4R)-4-hydroxycyclopent-2-en-1-yl] acetate
CID 67767382
methyl 2-(4-acetyloxycyclopent-2-en-1-yl)acetate
CID 538040
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
[(1R,4R,5S)-4-acetyloxy-5-methylcyclohex-2-en-1-yl] acetate
CID 13377895
[(1S,4S,5S)-4,5-diacetyloxycyclohex-2-en-1-yl] acetate
CID 125475095
dimethyl (1R,2S)-cyclohex-3-ene-1,2-dicarboxylate
CID 134992131
[(1R,4R)-4-acetyloxycyclopent-2-en-1-yl] 2,2-dimethylpropanoate
CID 12846337
2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl acetate
CID 68997394
1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl acetate
CID 154082194

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2S,5S)-5-acetyloxycyclohex-3-ene-1,2-dicarboxylate?
The IUPAC name of dimethyl (1S,2S,5S)-5-acetyloxycyclohex-3-ene-1,2-dicarboxylate (CID 11010573) is dimethyl (1S,2S,5S)-5-acetyloxycyclohex-3-ene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2S,5S)-5-acetyloxycyclohex-3-ene-1,2-dicarboxylate?
The canonical SMILES for dimethyl (1S,2S,5S)-5-acetyloxycyclohex-3-ene-1,2-dicarboxylate is COC(=O)[C@H]1C=C[C@@H](OC(C)=O)C[C@@H]1C(=O)OC.
What is the InChIKey of dimethyl (1S,2S,5S)-5-acetyloxycyclohex-3-ene-1,2-dicarboxylate?
The InChIKey is GPRRNBWTGVRPTP-UTLUCORTSA-N. The full InChI is InChI=1S/C12H16O6/c1-7(13)18-8-4-5-9(11(14)16-2)10(6-8)12(15)17-3/h4-5,8-10H,6H2,1-3H3/t8-,9+,10+/m1/s1.
What are the key properties of dimethyl (1S,2S,5S)-5-acetyloxycyclohex-3-ene-1,2-dicarboxylate?
dimethyl (1S,2S,5S)-5-acetyloxycyclohex-3-ene-1,2-dicarboxylate has a molecular weight of 256.25 g/mol, XLogP of 0.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2S,5S)-5-acetyloxycyclohex-3-ene-1,2-dicarboxylate is sourced from PubChem (CID 11010573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).