dimethyl 2-[(1R,4R)-4-acetyloxycyclohex-2-en-1-yl]propanedioate

C13H18O6 — CID 12936455

IUPACdimethyl 2-[(1R,4R)-4-acetyloxycyclohex-2-en-1-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@H]1C=C[C@H](OC(C)=O)CC1
InChIInChI=1S/C13H18O6/c1-8(14)19-10-6-4-9(5-7-10)11(12(15)17-2)13(16)18-3/h4,6,9-11H,5,7H2,1-3H3/t9-,10-/m0/s1
InChIKeyFTSFXYKRPQVYJL-UWVGGRQHSA-N
MW270.28 g/mol
LogP0.85
Rot. Bonds4

About dimethyl 2-[(1R,4R)-4-acetyloxycyclohex-2-en-1-yl]propanedioate

dimethyl 2-[(1R,4R)-4-acetyloxycyclohex-2-en-1-yl]propanedioate (PubChem CID 12936455) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is dimethyl 2-[(1R,4R)-4-acetyloxycyclohex-2-en-1-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1R,4R)-4-acetyloxycyclohex-2-en-1-yl]propanedioate
PubChem CID12936455
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Namedimethyl 2-[(1R,4R)-4-acetyloxycyclohex-2-en-1-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@H]1C=C[C@H](OC(C)=O)CC1
InChIInChI=1S/C13H18O6/c1-8(14)19-10-6-4-9(5-7-10)11(12(15)17-2)13(16)18-3/h4,6,9-11H,5,7H2,1-3H3/t9-,10-/m0/s1
InChIKeyFTSFXYKRPQVYJL-UWVGGRQHSA-N
XLogP0.85
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Ethyl Didehydroplakortide Z
CID 10401631
methyl (3S,8S,8aR)-3-acetyloxy-5-methyl-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate
CID 162958858
methyl (3S,8S,8aR)-5-methyl-3-(2-methylpropanoyloxy)-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate
CID 163029327
2-Oxabicyclo[2.2.2]oct-5-ene-3,3-dicarboxylic acid, diethyl ester
CID 556546
Dimethyl 2-(2-cyclohexen-1-yl)malonate
CID 10889207
dimethyl 2-[(1R,4R)-4-acetyloxycyclohex-2-en-1-yl]-2-prop-2-enylpropanedioate
CID 14120755
Diethyl 2-(2-ethenylcyclohex-2-en-1-yl)propanedioate
CID 101490379
Diethyl (cyclohex-2-en-1-yl)propanedioate
CID 237534
dimethyl 2-[(1R)-cyclohex-2-en-1-yl]propanedioate
CID 10867595
Ethyl alpha-acetyl-2-cyclohexene-1-acetate
CID 11009195
(s)-Dimethyl 2-(cyclohex-2-en-1-yl)malonate
CID 11117358
dimethyl (1S,2R,3S,4R)-1-(5-ethoxy-5-oxopentyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 11198586

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1R,4R)-4-acetyloxycyclohex-2-en-1-yl]propanedioate?
The IUPAC name of dimethyl 2-[(1R,4R)-4-acetyloxycyclohex-2-en-1-yl]propanedioate (CID 12936455) is dimethyl 2-[(1R,4R)-4-acetyloxycyclohex-2-en-1-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(1R,4R)-4-acetyloxycyclohex-2-en-1-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(1R,4R)-4-acetyloxycyclohex-2-en-1-yl]propanedioate is COC(=O)C(C(=O)OC)[C@H]1C=C[C@H](OC(C)=O)CC1.
What is the InChIKey of dimethyl 2-[(1R,4R)-4-acetyloxycyclohex-2-en-1-yl]propanedioate?
The InChIKey is FTSFXYKRPQVYJL-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H18O6/c1-8(14)19-10-6-4-9(5-7-10)11(12(15)17-2)13(16)18-3/h4,6,9-11H,5,7H2,1-3H3/t9-,10-/m0/s1.
What are the key properties of dimethyl 2-[(1R,4R)-4-acetyloxycyclohex-2-en-1-yl]propanedioate?
dimethyl 2-[(1R,4R)-4-acetyloxycyclohex-2-en-1-yl]propanedioate has a molecular weight of 270.28 g/mol, XLogP of 0.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1R,4R)-4-acetyloxycyclohex-2-en-1-yl]propanedioate is sourced from PubChem (CID 12936455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).