cis-ethyl (1R,2R)-2-[3-(4-cyclopentylbutanoyloxy)oct-1-enyl]-1-[(E)-4-(2-methoxy-2-oxoethoxy)but-2-enyl]-5-oxocyclopentane-1-carboxylate

C32H50O8 — CID 70628463

IUPACcis-ethyl (1R,2R)-2-[3-(4-cyclopentylbutanoyloxy)oct-1-enyl]-1-[(E)-4-(2-methoxy-2-oxoethoxy)but-2-enyl]-5-oxocyclopentane-1-carboxylate
SMILESCCCCCC(C=C[C@H]1CCC(=O)[C@]1(C/C=C/COCC(=O)OC)C(=O)OCC)OC(=O)CCCC1CCCC1
InChIInChI=1S/C32H50O8/c1-4-6-7-16-27(40-29(34)17-12-15-25-13-8-9-14-25)20-18-26-19-21-28(33)32(26,31(36)39-5-2)22-10-11-23-38-24-30(35)37-3/h10-11,18,20,25-27H,4-9,12-17,19,21-24H2,1-3H3/b11-10+,20-18?/t26-,27?,32+/m0/s1
InChIKeyMUIPDHRHMQXCAR-WMISMNKSSA-N
MW562.74 g/mol
LogP6.06
Rot. Bonds19

About cis-ethyl (1R,2R)-2-[3-(4-cyclopentylbutanoyloxy)oct-1-enyl]-1-[(E)-4-(2-methoxy-2-oxoethoxy)but-2-enyl]-5-oxocyclopentane-1-carboxylate

cis-ethyl (1R,2R)-2-[3-(4-cyclopentylbutanoyloxy)oct-1-enyl]-1-[(E)-4-(2-methoxy-2-oxoethoxy)but-2-enyl]-5-oxocyclopentane-1-carboxylate (PubChem CID 70628463) has the molecular formula C32H50O8 and a molecular weight of 562.74 g/mol. Its IUPAC name is cis-ethyl (1R,2R)-2-[3-(4-cyclopentylbutanoyloxy)oct-1-enyl]-1-[(E)-4-(2-methoxy-2-oxoethoxy)but-2-enyl]-5-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1R,2R)-2-[3-(4-cyclopentylbutanoyloxy)oct-1-enyl]-1-[(E)-4-(2-methoxy-2-oxoethoxy)but-2-enyl]-5-oxocyclopentane-1-carboxylate
PubChem CID70628463
Molecular FormulaC32H50O8
Molecular Weight562.74 g/mol
Exact Mass562.35
IUPAC Namecis-ethyl (1R,2R)-2-[3-(4-cyclopentylbutanoyloxy)oct-1-enyl]-1-[(E)-4-(2-methoxy-2-oxoethoxy)but-2-enyl]-5-oxocyclopentane-1-carboxylate
SMILESCCCCCC(C=C[C@H]1CCC(=O)[C@]1(C/C=C/COCC(=O)OC)C(=O)OCC)OC(=O)CCCC1CCCC1
InChIInChI=1S/C32H50O8/c1-4-6-7-16-27(40-29(34)17-12-15-25-13-8-9-14-25)20-18-26-19-21-28(33)32(26,31(36)39-5-2)22-10-11-23-38-24-30(35)37-3/h10-11,18,20,25-27H,4-9,12-17,19,21-24H2,1-3H3/b11-10+,20-18?/t26-,27?,32+/m0/s1
InChIKeyMUIPDHRHMQXCAR-WMISMNKSSA-N
XLogP6.06
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.74
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

cis-ethyl (1R,2R)-1-(7-ethoxy-2-methyl-7-oxoheptyl)-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentane-1-carboxylate
CID 70628704
cis-ethyl (1R,2R)-1-(7-ethoxy-3-ethyl-7-oxoheptyl)-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentane-1-carboxylate
CID 70628219
cis-(3S,5R)-1-(7-methoxy-7-oxohept-2-enyl)-5-[3-(oxan-2-yloxy)oct-1-enyl]-2-oxocyclopentane-1,3-dicarboxylic acid
CID 70615466
ethyl 1-[(Z)-7-ethoxy-7-oxohept-2-enyl]-2-oxo-5-(3-phenylmethoxyoctyl)cyclopentane-1-carboxylate
CID 70616992
trans-dimethyl (3S,5S)-5-(3-hydroxyoct-1-enyl)-1-(7-methoxy-7-oxohept-2-enyl)-2-oxocyclopentane-1,3-dicarboxylate
CID 70603726
methyl (Z)-7-[(1S,2S)-2-(3-acetyloxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoate
CID 70603769
methyl 2-[4-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetate
CID 59984991
diethyl 2-[(1R,2S,3R)-2-[(E,3S)-3-acetyloxyoct-1-enyl]-3-[(Z)-7-methoxy-7-oxohept-2-enyl]-4-oxocyclopentyl]propanedioate
CID 10347532
1,10-di(cyclooctyl)decyl decanoate
CID 57250235
butyl 4-cyclopentylbutanoate
CID 175866077
diethyl 2-[(6-cyclohexyl-3-oxohexyl)amino]nonanedioate
CID 23466293
2-[4-[(2R)-2-(3-hydroxyoct-1-enyl)-5-oxopyrrolidin-1-yl]but-2-enoxy]acetic acid
CID 69355178

Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1R,2R)-2-[3-(4-cyclopentylbutanoyloxy)oct-1-enyl]-1-[(E)-4-(2-methoxy-2-oxoethoxy)but-2-enyl]-5-oxocyclopentane-1-carboxylate?
The IUPAC name of cis-ethyl (1R,2R)-2-[3-(4-cyclopentylbutanoyloxy)oct-1-enyl]-1-[(E)-4-(2-methoxy-2-oxoethoxy)but-2-enyl]-5-oxocyclopentane-1-carboxylate (CID 70628463) is cis-ethyl (1R,2R)-2-[3-(4-cyclopentylbutanoyloxy)oct-1-enyl]-1-[(E)-4-(2-methoxy-2-oxoethoxy)but-2-enyl]-5-oxocyclopentane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1R,2R)-2-[3-(4-cyclopentylbutanoyloxy)oct-1-enyl]-1-[(E)-4-(2-methoxy-2-oxoethoxy)but-2-enyl]-5-oxocyclopentane-1-carboxylate?
The canonical SMILES for cis-ethyl (1R,2R)-2-[3-(4-cyclopentylbutanoyloxy)oct-1-enyl]-1-[(E)-4-(2-methoxy-2-oxoethoxy)but-2-enyl]-5-oxocyclopentane-1-carboxylate is CCCCCC(C=C[C@H]1CCC(=O)[C@]1(C/C=C/COCC(=O)OC)C(=O)OCC)OC(=O)CCCC1CCCC1.
What is the InChIKey of cis-ethyl (1R,2R)-2-[3-(4-cyclopentylbutanoyloxy)oct-1-enyl]-1-[(E)-4-(2-methoxy-2-oxoethoxy)but-2-enyl]-5-oxocyclopentane-1-carboxylate?
The InChIKey is MUIPDHRHMQXCAR-WMISMNKSSA-N. The full InChI is InChI=1S/C32H50O8/c1-4-6-7-16-27(40-29(34)17-12-15-25-13-8-9-14-25)20-18-26-19-21-28(33)32(26,31(36)39-5-2)22-10-11-23-38-24-30(35)37-3/h10-11,18,20,25-27H,4-9,12-17,19,21-24H2,1-3H3/b11-10+,20-18?/t26-,27?,32+/m0/s1.
What are the key properties of cis-ethyl (1R,2R)-2-[3-(4-cyclopentylbutanoyloxy)oct-1-enyl]-1-[(E)-4-(2-methoxy-2-oxoethoxy)but-2-enyl]-5-oxocyclopentane-1-carboxylate?
cis-ethyl (1R,2R)-2-[3-(4-cyclopentylbutanoyloxy)oct-1-enyl]-1-[(E)-4-(2-methoxy-2-oxoethoxy)but-2-enyl]-5-oxocyclopentane-1-carboxylate has a molecular weight of 562.74 g/mol, XLogP of 6.06, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1R,2R)-2-[3-(4-cyclopentylbutanoyloxy)oct-1-enyl]-1-[(E)-4-(2-methoxy-2-oxoethoxy)but-2-enyl]-5-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 70628463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).