4-O-[(E,2R,3S,4R,5S)-1-[(2R,3R)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-4-methoxy-3,5-dimethylnon-7-en-2-yl] 1-O-methyl (E)-but-2-enedioate

C24H36O7 — CID 10717791

IUPAC4-O-[(E,2R,3S,4R,5S)-1-[(2R,3R)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-4-methoxy-3,5-dimethylnon-7-en-2-yl] 1-O-methyl (E)-but-2-enedioate
SMILESC/C=C/C[C@H](C)[C@@H](OC)[C@@H](C)[C@@H](C[C@H]1OC(=O)C=C[C@H]1CC)OC(=O)/C=C/C(=O)OC
InChIInChI=1S/C24H36O7/c1-7-9-10-16(3)24(29-6)17(4)19(30-23(27)14-13-21(25)28-5)15-20-18(8-2)11-12-22(26)31-20/h7,9,11-14,16-20,24H,8,10,15H2,1-6H3/b9-7+,14-13+/t16-,17-,18+,19+,20+,24+/m0/s1
InChIKeyBEJCELIGZGUOLS-JITDHAANSA-N
MW436.55 g/mol
LogP3.78
Rot. Bonds12

About 4-O-[(E,2R,3S,4R,5S)-1-[(2R,3R)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-4-methoxy-3,5-dimethylnon-7-en-2-yl] 1-O-methyl (E)-but-2-enedioate

4-O-[(E,2R,3S,4R,5S)-1-[(2R,3R)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-4-methoxy-3,5-dimethylnon-7-en-2-yl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 10717791) has the molecular formula C24H36O7 and a molecular weight of 436.55 g/mol. Its IUPAC name is 4-O-[(E,2R,3S,4R,5S)-1-[(2R,3R)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-4-methoxy-3,5-dimethylnon-7-en-2-yl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[(E,2R,3S,4R,5S)-1-[(2R,3R)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-4-methoxy-3,5-dimethylnon-7-en-2-yl] 1-O-methyl (E)-but-2-enedioate
PubChem CID10717791
Molecular FormulaC24H36O7
Molecular Weight436.55 g/mol
Exact Mass436.25
IUPAC Name4-O-[(E,2R,3S,4R,5S)-1-[(2R,3R)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-4-methoxy-3,5-dimethylnon-7-en-2-yl] 1-O-methyl (E)-but-2-enedioate
SMILESC/C=C/C[C@H](C)[C@@H](OC)[C@@H](C)[C@@H](C[C@H]1OC(=O)C=C[C@H]1CC)OC(=O)/C=C/C(=O)OC
InChIInChI=1S/C24H36O7/c1-7-9-10-16(3)24(29-6)17(4)19(30-23(27)14-13-21(25)28-5)15-20-18(8-2)11-12-22(26)31-20/h7,9,11-14,16-20,24H,8,10,15H2,1-6H3/b9-7+,14-13+/t16-,17-,18+,19+,20+,24+/m0/s1
InChIKeyBEJCELIGZGUOLS-JITDHAANSA-N
XLogP3.78
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-O-[(E,2R,3S,4R,5S)-1-[(2R,3R)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-4-methoxy-3,5-dimethylnon-7-en-2-yl] 1-O-methyl (E)-but-2-enedioate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-O-[(E,2R,3S,4R,5S)-1-[(2R,3R)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-4-methoxy-3,5-dimethylnon-7-en-2-yl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[(E,2R,3S,4R,5S)-1-[(2R,3R)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-4-methoxy-3,5-dimethylnon-7-en-2-yl] 1-O-methyl (E)-but-2-enedioate (CID 10717791) is 4-O-[(E,2R,3S,4R,5S)-1-[(2R,3R)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-4-methoxy-3,5-dimethylnon-7-en-2-yl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[(E,2R,3S,4R,5S)-1-[(2R,3R)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-4-methoxy-3,5-dimethylnon-7-en-2-yl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[(E,2R,3S,4R,5S)-1-[(2R,3R)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-4-methoxy-3,5-dimethylnon-7-en-2-yl] 1-O-methyl (E)-but-2-enedioate is C/C=C/C[C@H](C)[C@@H](OC)[C@@H](C)[C@@H](C[C@H]1OC(=O)C=C[C@H]1CC)OC(=O)/C=C/C(=O)OC.
What is the InChIKey of 4-O-[(E,2R,3S,4R,5S)-1-[(2R,3R)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-4-methoxy-3,5-dimethylnon-7-en-2-yl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is BEJCELIGZGUOLS-JITDHAANSA-N. The full InChI is InChI=1S/C24H36O7/c1-7-9-10-16(3)24(29-6)17(4)19(30-23(27)14-13-21(25)28-5)15-20-18(8-2)11-12-22(26)31-20/h7,9,11-14,16-20,24H,8,10,15H2,1-6H3/b9-7+,14-13+/t16-,17-,18+,19+,20+,24+/m0/s1.
What are the key properties of 4-O-[(E,2R,3S,4R,5S)-1-[(2R,3R)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-4-methoxy-3,5-dimethylnon-7-en-2-yl] 1-O-methyl (E)-but-2-enedioate?
4-O-[(E,2R,3S,4R,5S)-1-[(2R,3R)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-4-methoxy-3,5-dimethylnon-7-en-2-yl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 436.55 g/mol, XLogP of 3.78, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(E,2R,3S,4R,5S)-1-[(2R,3R)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-4-methoxy-3,5-dimethylnon-7-en-2-yl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 10717791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).