methyl (E)-7-[(3R)-3-(diacetyloxymethyl)-2-[(E)-oct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate

C26H38O7 — CID 10434500

IUPACmethyl (E)-7-[(3R)-3-(diacetyloxymethyl)-2-[(E)-oct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate
SMILESCCCCCC/C=C/C1=C(C/C=C/CCCC(=O)OC)C(=O)C[C@H]1C(OC(C)=O)OC(C)=O
InChIInChI=1S/C26H38O7/c1-5-6-7-8-9-12-15-21-22(16-13-10-11-14-17-25(30)31-4)24(29)18-23(21)26(32-19(2)27)33-20(3)28/h10,12-13,15,23,26H,5-9,11,14,16-18H2,1-4H3/b13-10+,15-12+/t23-/m1/s1
InChIKeyRNJJSSGGHTTZQY-FKBJDYRESA-N
MW462.58 g/mol
LogP5.14
Rot. Bonds15

About methyl (E)-7-[(3R)-3-(diacetyloxymethyl)-2-[(E)-oct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate

methyl (E)-7-[(3R)-3-(diacetyloxymethyl)-2-[(E)-oct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate (PubChem CID 10434500) has the molecular formula C26H38O7 and a molecular weight of 462.58 g/mol. Its IUPAC name is methyl (E)-7-[(3R)-3-(diacetyloxymethyl)-2-[(E)-oct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (E)-7-[(3R)-3-(diacetyloxymethyl)-2-[(E)-oct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate
PubChem CID10434500
Molecular FormulaC26H38O7
Molecular Weight462.58 g/mol
Exact Mass462.26
IUPAC Namemethyl (E)-7-[(3R)-3-(diacetyloxymethyl)-2-[(E)-oct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate
SMILESCCCCCC/C=C/C1=C(C/C=C/CCCC(=O)OC)C(=O)C[C@H]1C(OC(C)=O)OC(C)=O
InChIInChI=1S/C26H38O7/c1-5-6-7-8-9-12-15-21-22(16-13-10-11-14-17-25(30)31-4)24(29)18-23(21)26(32-19(2)27)33-20(3)28/h10,12-13,15,23,26H,5-9,11,14,16-18H2,1-4H3/b13-10+,15-12+/t23-/m1/s1
InChIKeyRNJJSSGGHTTZQY-FKBJDYRESA-N
XLogP5.14
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.58
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (E)-7-[(3R)-3-(diacetyloxymethyl)-2-[(E)-oct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(9R,11E,13E)-7-ethyl-9,13-dimethyl-15-[(6-methyloxan-2-yl)oxymethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione
CID 143150220
7-[(2R,3R)-2-methoxy-5-methyl-4-[(E)-3-oxooct-1-enyl]-2,3-dihydrofuran-3-yl]heptanal
CID 15059853
methyl (Z)-7-[(2R,3R)-2-methoxy-5-methyl-4-[(E)-3-oxooct-1-enyl]-2,3-dihydrofuran-3-yl]hept-4-enoate
CID 21601460
[(2R,4R)-4-[(E)-hex-3-enyl]-5-oxo-3,4,6,7-tetrahydro-2H-cyclopenta[b]pyran-2-yl] acetate
CID 102396268
2-[(1R,3R,5E,7E,15S)-9-(1-methoxypropoxymethyl)-3,7,15-trimethyl-12-methylidene-4-oxocyclohexadeca-5,7-dien-1-yl]acetaldehyde
CID 143150250
(9R,11E,13E,15R,16R)-9,13,16-trimethyl-15-[[(2R,6R)-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione
CID 143150269
(9R,11E,13E)-9-ethyl-5,13-dimethyl-15-[[(2R)-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione
CID 143625423
Ethyl 9-[2-(9-ethoxy-9-oxononanoyl)cyclopenta-2,4-dien-1-yl]-9-oxononanoate
CID 174353367
Ethyl 7-[2-(7-ethoxy-7-oxoheptanoyl)cyclopenta-2,4-dien-1-yl]-7-oxoheptanoate
CID 174379059

Frequently Asked Questions

What is the IUPAC name of methyl (E)-7-[(3R)-3-(diacetyloxymethyl)-2-[(E)-oct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate?
The IUPAC name of methyl (E)-7-[(3R)-3-(diacetyloxymethyl)-2-[(E)-oct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate (CID 10434500) is methyl (E)-7-[(3R)-3-(diacetyloxymethyl)-2-[(E)-oct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate.
What is the SMILES notation for methyl (E)-7-[(3R)-3-(diacetyloxymethyl)-2-[(E)-oct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate?
The canonical SMILES for methyl (E)-7-[(3R)-3-(diacetyloxymethyl)-2-[(E)-oct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate is CCCCCC/C=C/C1=C(C/C=C/CCCC(=O)OC)C(=O)C[C@H]1C(OC(C)=O)OC(C)=O.
What is the InChIKey of methyl (E)-7-[(3R)-3-(diacetyloxymethyl)-2-[(E)-oct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate?
The InChIKey is RNJJSSGGHTTZQY-FKBJDYRESA-N. The full InChI is InChI=1S/C26H38O7/c1-5-6-7-8-9-12-15-21-22(16-13-10-11-14-17-25(30)31-4)24(29)18-23(21)26(32-19(2)27)33-20(3)28/h10,12-13,15,23,26H,5-9,11,14,16-18H2,1-4H3/b13-10+,15-12+/t23-/m1/s1.
What are the key properties of methyl (E)-7-[(3R)-3-(diacetyloxymethyl)-2-[(E)-oct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate?
methyl (E)-7-[(3R)-3-(diacetyloxymethyl)-2-[(E)-oct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate has a molecular weight of 462.58 g/mol, XLogP of 5.14, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-7-[(3R)-3-(diacetyloxymethyl)-2-[(E)-oct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate is sourced from PubChem (CID 10434500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).