[(E)-2-[(3S,4R,5S,7R)-7-methoxy-5-methyl-5-(4-methylpent-3-enyl)-3-(2-oxopropyl)-3,4,6,7-tetrahydro-1H-2-benzofuran-4-yl]ethenyl] 3-methylbut-2-enoate

C26H38O5 — CID 11362444

IUPAC[(E)-2-[(3S,4R,5S,7R)-7-methoxy-5-methyl-5-(4-methylpent-3-enyl)-3-(2-oxopropyl)-3,4,6,7-tetrahydro-1H-2-benzofuran-4-yl]ethenyl] 3-methylbut-2-enoate
SMILESCO[C@@H]1C[C@](C)(CCC=C(C)C)[C@@H](/C=C/OC(=O)C=C(C)C)C2=C1CO[C@H]2CC(C)=O
InChIInChI=1S/C26H38O5/c1-17(2)9-8-11-26(6)15-23(29-7)20-16-31-22(14-19(5)27)25(20)21(26)10-12-30-24(28)13-18(3)4/h9-10,12-13,21-23H,8,11,14-16H2,1-7H3/b12-10+/t21-,22-,23+,26-/m0/s1
InChIKeyOKVYNVXFESMJAD-RAJJPZKFSA-N
MW430.59 g/mol
LogP5.47
Rot. Bonds9

About [(E)-2-[(3S,4R,5S,7R)-7-methoxy-5-methyl-5-(4-methylpent-3-enyl)-3-(2-oxopropyl)-3,4,6,7-tetrahydro-1H-2-benzofuran-4-yl]ethenyl] 3-methylbut-2-enoate

[(E)-2-[(3S,4R,5S,7R)-7-methoxy-5-methyl-5-(4-methylpent-3-enyl)-3-(2-oxopropyl)-3,4,6,7-tetrahydro-1H-2-benzofuran-4-yl]ethenyl] 3-methylbut-2-enoate (PubChem CID 11362444) has the molecular formula C26H38O5 and a molecular weight of 430.59 g/mol. Its IUPAC name is [(E)-2-[(3S,4R,5S,7R)-7-methoxy-5-methyl-5-(4-methylpent-3-enyl)-3-(2-oxopropyl)-3,4,6,7-tetrahydro-1H-2-benzofuran-4-yl]ethenyl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[(E)-2-[(3S,4R,5S,7R)-7-methoxy-5-methyl-5-(4-methylpent-3-enyl)-3-(2-oxopropyl)-3,4,6,7-tetrahydro-1H-2-benzofuran-4-yl]ethenyl] 3-methylbut-2-enoate
PubChem CID11362444
Molecular FormulaC26H38O5
Molecular Weight430.59 g/mol
Exact Mass430.27
IUPAC Name[(E)-2-[(3S,4R,5S,7R)-7-methoxy-5-methyl-5-(4-methylpent-3-enyl)-3-(2-oxopropyl)-3,4,6,7-tetrahydro-1H-2-benzofuran-4-yl]ethenyl] 3-methylbut-2-enoate
SMILESCO[C@@H]1C[C@](C)(CCC=C(C)C)[C@@H](/C=C/OC(=O)C=C(C)C)C2=C1CO[C@H]2CC(C)=O
InChIInChI=1S/C26H38O5/c1-17(2)9-8-11-26(6)15-23(29-7)20-16-31-22(14-19(5)27)25(20)21(26)10-12-30-24(28)13-18(3)4/h9-10,12-13,21-23H,8,11,14-16H2,1-7H3/b12-10+/t21-,22-,23+,26-/m0/s1
InChIKeyOKVYNVXFESMJAD-RAJJPZKFSA-N
XLogP5.47
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.59
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(E)-2-[(3S,4R,5S,7R)-7-methoxy-5-methyl-5-(4-methylpent-3-enyl)-3-(2-oxopropyl)-3,4,6,7-tetrahydro-1H-2-benzofuran-4-yl]ethenyl] 3-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-[(3S,4R,5S,7R)-7-methoxy-5-methyl-5-(4-methylpent-3-enyl)-3-(2-oxopropyl)-3,4,6,7-tetrahydro-1H-2-benzofuran-4-yl]ethenyl] 3-methylbut-2-enoate?
The IUPAC name of [(E)-2-[(3S,4R,5S,7R)-7-methoxy-5-methyl-5-(4-methylpent-3-enyl)-3-(2-oxopropyl)-3,4,6,7-tetrahydro-1H-2-benzofuran-4-yl]ethenyl] 3-methylbut-2-enoate (CID 11362444) is [(E)-2-[(3S,4R,5S,7R)-7-methoxy-5-methyl-5-(4-methylpent-3-enyl)-3-(2-oxopropyl)-3,4,6,7-tetrahydro-1H-2-benzofuran-4-yl]ethenyl] 3-methylbut-2-enoate.
What is the SMILES notation for [(E)-2-[(3S,4R,5S,7R)-7-methoxy-5-methyl-5-(4-methylpent-3-enyl)-3-(2-oxopropyl)-3,4,6,7-tetrahydro-1H-2-benzofuran-4-yl]ethenyl] 3-methylbut-2-enoate?
The canonical SMILES for [(E)-2-[(3S,4R,5S,7R)-7-methoxy-5-methyl-5-(4-methylpent-3-enyl)-3-(2-oxopropyl)-3,4,6,7-tetrahydro-1H-2-benzofuran-4-yl]ethenyl] 3-methylbut-2-enoate is CO[C@@H]1C[C@](C)(CCC=C(C)C)[C@@H](/C=C/OC(=O)C=C(C)C)C2=C1CO[C@H]2CC(C)=O.
What is the InChIKey of [(E)-2-[(3S,4R,5S,7R)-7-methoxy-5-methyl-5-(4-methylpent-3-enyl)-3-(2-oxopropyl)-3,4,6,7-tetrahydro-1H-2-benzofuran-4-yl]ethenyl] 3-methylbut-2-enoate?
The InChIKey is OKVYNVXFESMJAD-RAJJPZKFSA-N. The full InChI is InChI=1S/C26H38O5/c1-17(2)9-8-11-26(6)15-23(29-7)20-16-31-22(14-19(5)27)25(20)21(26)10-12-30-24(28)13-18(3)4/h9-10,12-13,21-23H,8,11,14-16H2,1-7H3/b12-10+/t21-,22-,23+,26-/m0/s1.
What are the key properties of [(E)-2-[(3S,4R,5S,7R)-7-methoxy-5-methyl-5-(4-methylpent-3-enyl)-3-(2-oxopropyl)-3,4,6,7-tetrahydro-1H-2-benzofuran-4-yl]ethenyl] 3-methylbut-2-enoate?
[(E)-2-[(3S,4R,5S,7R)-7-methoxy-5-methyl-5-(4-methylpent-3-enyl)-3-(2-oxopropyl)-3,4,6,7-tetrahydro-1H-2-benzofuran-4-yl]ethenyl] 3-methylbut-2-enoate has a molecular weight of 430.59 g/mol, XLogP of 5.47, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[(3S,4R,5S,7R)-7-methoxy-5-methyl-5-(4-methylpent-3-enyl)-3-(2-oxopropyl)-3,4,6,7-tetrahydro-1H-2-benzofuran-4-yl]ethenyl] 3-methylbut-2-enoate is sourced from PubChem (CID 11362444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).