cis-diethyl (1S,3R)-2-[(1R)-cyclohex-3-en-1-yl]-4,6-dioxocyclohexane-1,3-dicarboxylate

C18H24O6 — CID 98525627

IUPACcis-diethyl (1S,3R)-2-[(1R)-cyclohex-3-en-1-yl]-4,6-dioxocyclohexane-1,3-dicarboxylate
SMILESCCOC(=O)[C@H]1C(=O)CC(=O)[C@@H](C(=O)OCC)C1[C@H]1CC=CCC1
InChIInChI=1S/C18H24O6/c1-3-23-17(21)15-12(19)10-13(20)16(18(22)24-4-2)14(15)11-8-6-5-7-9-11/h5-6,11,14-16H,3-4,7-10H2,1-2H3/t11-,14?,15-,16+/m0/s1
InChIKeyLOOXMNQJBANMLJ-RJPYNODJSA-N
MW336.38 g/mol
LogP1.86
Rot. Bonds5

About cis-diethyl (1S,3R)-2-[(1R)-cyclohex-3-en-1-yl]-4,6-dioxocyclohexane-1,3-dicarboxylate

cis-diethyl (1S,3R)-2-[(1R)-cyclohex-3-en-1-yl]-4,6-dioxocyclohexane-1,3-dicarboxylate (PubChem CID 98525627) has the molecular formula C18H24O6 and a molecular weight of 336.38 g/mol. Its IUPAC name is cis-diethyl (1S,3R)-2-[(1R)-cyclohex-3-en-1-yl]-4,6-dioxocyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namecis-diethyl (1S,3R)-2-[(1R)-cyclohex-3-en-1-yl]-4,6-dioxocyclohexane-1,3-dicarboxylate
PubChem CID98525627
Molecular FormulaC18H24O6
Molecular Weight336.38 g/mol
Exact Mass336.16
IUPAC Namecis-diethyl (1S,3R)-2-[(1R)-cyclohex-3-en-1-yl]-4,6-dioxocyclohexane-1,3-dicarboxylate
SMILESCCOC(=O)[C@H]1C(=O)CC(=O)[C@@H](C(=O)OCC)C1[C@H]1CC=CCC1
InChIInChI=1S/C18H24O6/c1-3-23-17(21)15-12(19)10-13(20)16(18(22)24-4-2)14(15)11-8-6-5-7-9-11/h5-6,11,14-16H,3-4,7-10H2,1-2H3/t11-,14?,15-,16+/m0/s1
InChIKeyLOOXMNQJBANMLJ-RJPYNODJSA-N
XLogP1.86
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (5R,6S)-6-[(1S)-cyclohex-3-en-1-yl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 140917667
ethyl (5R)-6-[(1S)-cyclohex-3-en-1-yl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 155273663
diethyl cyclohept-4-ene-1,2-dicarboxylate
CID 66930380
trans-diethyl (1S,3S)-4,6-dioxo-2-phenylcyclohexane-1,3-dicarboxylate
CID 723569
ethyl (3S,4S)-4-[(1S)-cyclohex-3-en-1-yl]-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 136848733
ethyl bicyclo[6.1.0]non-4-ene-9-carboxylate
CID 77425654
ethyl 8-aminocyclooct-4-ene-1-carboxylate;hydrochloride
CID 172641060
ethyl (1R)-2-oxocyclohex-3-ene-1-carboxylate
CID 134856361
ethyl (1S,3aS,7aR)-spiro[1,3,3a,4,7,7a-hexahydroindene-2,2'-1,3-dioxolane]-1-carboxylate
CID 10753307
ethyl (1R,3aR,7aS)-spiro[1,3,3a,4,7,7a-hexahydroindene-2,2'-1,3-dioxolane]-1-carboxylate
CID 10824697
cis-ethyl (1S,2R)-2-methyl-5-oxocyclopentane-1-carboxylate
CID 15253094
ethyl 3-oxobicyclo[4.1.0]heptane-2-carboxylate
CID 118105566

Frequently Asked Questions

What is the IUPAC name of cis-diethyl (1S,3R)-2-[(1R)-cyclohex-3-en-1-yl]-4,6-dioxocyclohexane-1,3-dicarboxylate?
The IUPAC name of cis-diethyl (1S,3R)-2-[(1R)-cyclohex-3-en-1-yl]-4,6-dioxocyclohexane-1,3-dicarboxylate (CID 98525627) is cis-diethyl (1S,3R)-2-[(1R)-cyclohex-3-en-1-yl]-4,6-dioxocyclohexane-1,3-dicarboxylate.
What is the SMILES notation for cis-diethyl (1S,3R)-2-[(1R)-cyclohex-3-en-1-yl]-4,6-dioxocyclohexane-1,3-dicarboxylate?
The canonical SMILES for cis-diethyl (1S,3R)-2-[(1R)-cyclohex-3-en-1-yl]-4,6-dioxocyclohexane-1,3-dicarboxylate is CCOC(=O)[C@H]1C(=O)CC(=O)[C@@H](C(=O)OCC)C1[C@H]1CC=CCC1.
What is the InChIKey of cis-diethyl (1S,3R)-2-[(1R)-cyclohex-3-en-1-yl]-4,6-dioxocyclohexane-1,3-dicarboxylate?
The InChIKey is LOOXMNQJBANMLJ-RJPYNODJSA-N. The full InChI is InChI=1S/C18H24O6/c1-3-23-17(21)15-12(19)10-13(20)16(18(22)24-4-2)14(15)11-8-6-5-7-9-11/h5-6,11,14-16H,3-4,7-10H2,1-2H3/t11-,14?,15-,16+/m0/s1.
What are the key properties of cis-diethyl (1S,3R)-2-[(1R)-cyclohex-3-en-1-yl]-4,6-dioxocyclohexane-1,3-dicarboxylate?
cis-diethyl (1S,3R)-2-[(1R)-cyclohex-3-en-1-yl]-4,6-dioxocyclohexane-1,3-dicarboxylate has a molecular weight of 336.38 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-diethyl (1S,3R)-2-[(1R)-cyclohex-3-en-1-yl]-4,6-dioxocyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 98525627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).