[(E)-2-[(2S,3aS,8S,9R,9aS)-2-methoxy-8-[(E)-4-methoxy-4-methylpent-2-enyl]-2,8-dimethyl-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]ethenyl] 3-methylbut-2-enoate

C27H40O6 — CID 46866492

IUPAC[(E)-2-[(2S,3aS,8S,9R,9aS)-2-methoxy-8-[(E)-4-methoxy-4-methylpent-2-enyl]-2,8-dimethyl-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]ethenyl] 3-methylbut-2-enoate
SMILESCOC(C)(C)/C=C/C[C@@]1(C)CC=C2CO[C@H]3C[C@@](C)(OC)O[C@@]23[C@@H]1/C=C/OC(=O)C=C(C)C
InChIInChI=1S/C27H40O6/c1-19(2)16-23(28)31-15-11-21-25(5,13-9-12-24(3,4)29-7)14-10-20-18-32-22-17-26(6,30-8)33-27(20,21)22/h9-12,15-16,21-22H,13-14,17-18H2,1-8H3/b12-9+,15-11+/t21-,22+,25+,26+,27-/m1/s1
InChIKeyVJKNDCFFOHRDMX-OGPDEAKNSA-N
MW460.61 g/mol
LogP5.25
Rot. Bonds8

About [(E)-2-[(2S,3aS,8S,9R,9aS)-2-methoxy-8-[(E)-4-methoxy-4-methylpent-2-enyl]-2,8-dimethyl-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]ethenyl] 3-methylbut-2-enoate

[(E)-2-[(2S,3aS,8S,9R,9aS)-2-methoxy-8-[(E)-4-methoxy-4-methylpent-2-enyl]-2,8-dimethyl-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]ethenyl] 3-methylbut-2-enoate (PubChem CID 46866492) has the molecular formula C27H40O6 and a molecular weight of 460.61 g/mol. Its IUPAC name is [(E)-2-[(2S,3aS,8S,9R,9aS)-2-methoxy-8-[(E)-4-methoxy-4-methylpent-2-enyl]-2,8-dimethyl-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]ethenyl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[(E)-2-[(2S,3aS,8S,9R,9aS)-2-methoxy-8-[(E)-4-methoxy-4-methylpent-2-enyl]-2,8-dimethyl-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]ethenyl] 3-methylbut-2-enoate
PubChem CID46866492
Molecular FormulaC27H40O6
Molecular Weight460.61 g/mol
Exact Mass460.28
IUPAC Name[(E)-2-[(2S,3aS,8S,9R,9aS)-2-methoxy-8-[(E)-4-methoxy-4-methylpent-2-enyl]-2,8-dimethyl-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]ethenyl] 3-methylbut-2-enoate
SMILESCOC(C)(C)/C=C/C[C@@]1(C)CC=C2CO[C@H]3C[C@@](C)(OC)O[C@@]23[C@@H]1/C=C/OC(=O)C=C(C)C
InChIInChI=1S/C27H40O6/c1-19(2)16-23(28)31-15-11-21-25(5,13-9-12-24(3,4)29-7)14-10-20-18-32-22-17-26(6,30-8)33-27(20,21)22/h9-12,15-16,21-22H,13-14,17-18H2,1-8H3/b12-9+,15-11+/t21-,22+,25+,26+,27-/m1/s1
InChIKeyVJKNDCFFOHRDMX-OGPDEAKNSA-N
XLogP5.25
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.61
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(2S,3aS,8S,9R,9aS)-2-methoxy-8-[(E)-4-methoxy-4-methylpent-2-enyl]-2,8-dimethyl-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]ethenyl] 3-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-[(2S,3aS,8S,9R,9aS)-2-methoxy-8-[(E)-4-methoxy-4-methylpent-2-enyl]-2,8-dimethyl-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]ethenyl] 3-methylbut-2-enoate?
The IUPAC name of [(E)-2-[(2S,3aS,8S,9R,9aS)-2-methoxy-8-[(E)-4-methoxy-4-methylpent-2-enyl]-2,8-dimethyl-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]ethenyl] 3-methylbut-2-enoate (CID 46866492) is [(E)-2-[(2S,3aS,8S,9R,9aS)-2-methoxy-8-[(E)-4-methoxy-4-methylpent-2-enyl]-2,8-dimethyl-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]ethenyl] 3-methylbut-2-enoate.
What is the SMILES notation for [(E)-2-[(2S,3aS,8S,9R,9aS)-2-methoxy-8-[(E)-4-methoxy-4-methylpent-2-enyl]-2,8-dimethyl-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]ethenyl] 3-methylbut-2-enoate?
The canonical SMILES for [(E)-2-[(2S,3aS,8S,9R,9aS)-2-methoxy-8-[(E)-4-methoxy-4-methylpent-2-enyl]-2,8-dimethyl-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]ethenyl] 3-methylbut-2-enoate is COC(C)(C)/C=C/C[C@@]1(C)CC=C2CO[C@H]3C[C@@](C)(OC)O[C@@]23[C@@H]1/C=C/OC(=O)C=C(C)C.
What is the InChIKey of [(E)-2-[(2S,3aS,8S,9R,9aS)-2-methoxy-8-[(E)-4-methoxy-4-methylpent-2-enyl]-2,8-dimethyl-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]ethenyl] 3-methylbut-2-enoate?
The InChIKey is VJKNDCFFOHRDMX-OGPDEAKNSA-N. The full InChI is InChI=1S/C27H40O6/c1-19(2)16-23(28)31-15-11-21-25(5,13-9-12-24(3,4)29-7)14-10-20-18-32-22-17-26(6,30-8)33-27(20,21)22/h9-12,15-16,21-22H,13-14,17-18H2,1-8H3/b12-9+,15-11+/t21-,22+,25+,26+,27-/m1/s1.
What are the key properties of [(E)-2-[(2S,3aS,8S,9R,9aS)-2-methoxy-8-[(E)-4-methoxy-4-methylpent-2-enyl]-2,8-dimethyl-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]ethenyl] 3-methylbut-2-enoate?
[(E)-2-[(2S,3aS,8S,9R,9aS)-2-methoxy-8-[(E)-4-methoxy-4-methylpent-2-enyl]-2,8-dimethyl-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]ethenyl] 3-methylbut-2-enoate has a molecular weight of 460.61 g/mol, XLogP of 5.25, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[(2S,3aS,8S,9R,9aS)-2-methoxy-8-[(E)-4-methoxy-4-methylpent-2-enyl]-2,8-dimethyl-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]ethenyl] 3-methylbut-2-enoate is sourced from PubChem (CID 46866492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).