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

C26H38O5 — CID 46884941

IUPAC[(E)-2-[(2R,3aS,8S,9R,9aS)-2-methoxy-2,8-dimethyl-8-[(E)-4-methylpent-2-enyl]-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]ethenyl] 3-methylbut-2-enoate
SMILESCO[C@@]1(C)C[C@@H]2OCC3=CC[C@](C)(C/C=C/C(C)C)[C@@H](/C=C/OC(=O)C=C(C)C)[C@]32O1
InChIInChI=1S/C26H38O5/c1-18(2)9-8-12-24(5)13-10-20-17-30-22-16-25(6,28-7)31-26(20,22)21(24)11-14-29-23(27)15-19(3)4/h8-11,14-15,18,21-22H,12-13,16-17H2,1-7H3/b9-8+,14-11+/t21-,22+,24+,25-,26-/m1/s1
InChIKeyDZJLUNSANZJJSP-UDRGZPDQSA-N
MW430.59 g/mol
LogP5.48
Rot. Bonds7

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

[(E)-2-[(2R,3aS,8S,9R,9aS)-2-methoxy-2,8-dimethyl-8-[(E)-4-methylpent-2-enyl]-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]ethenyl] 3-methylbut-2-enoate (PubChem CID 46884941) has the molecular formula C26H38O5 and a molecular weight of 430.59 g/mol. Its IUPAC name is [(E)-2-[(2R,3aS,8S,9R,9aS)-2-methoxy-2,8-dimethyl-8-[(E)-4-methylpent-2-enyl]-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-[(2R,3aS,8S,9R,9aS)-2-methoxy-2,8-dimethyl-8-[(E)-4-methylpent-2-enyl]-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]ethenyl] 3-methylbut-2-enoate
PubChem CID46884941
Molecular FormulaC26H38O5
Molecular Weight430.59 g/mol
Exact Mass430.27
IUPAC Name[(E)-2-[(2R,3aS,8S,9R,9aS)-2-methoxy-2,8-dimethyl-8-[(E)-4-methylpent-2-enyl]-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]ethenyl] 3-methylbut-2-enoate
SMILESCO[C@@]1(C)C[C@@H]2OCC3=CC[C@](C)(C/C=C/C(C)C)[C@@H](/C=C/OC(=O)C=C(C)C)[C@]32O1
InChIInChI=1S/C26H38O5/c1-18(2)9-8-12-24(5)13-10-20-17-30-22-16-25(6,28-7)31-26(20,22)21(24)11-14-29-23(27)15-19(3)4/h8-11,14-15,18,21-22H,12-13,16-17H2,1-7H3/b9-8+,14-11+/t21-,22+,24+,25-,26-/m1/s1
InChIKeyDZJLUNSANZJJSP-UDRGZPDQSA-N
XLogP5.48
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.59
LogP ≤ 55.48
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'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-[(2R,3aS,8S,9R,9aS)-2-methoxy-2,8-dimethyl-8-[(E)-4-methylpent-2-enyl]-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-[(2R,3aS,8S,9R,9aS)-2-methoxy-2,8-dimethyl-8-[(E)-4-methylpent-2-enyl]-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]ethenyl] 3-methylbut-2-enoate (CID 46884941) is [(E)-2-[(2R,3aS,8S,9R,9aS)-2-methoxy-2,8-dimethyl-8-[(E)-4-methylpent-2-enyl]-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-[(2R,3aS,8S,9R,9aS)-2-methoxy-2,8-dimethyl-8-[(E)-4-methylpent-2-enyl]-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-[(2R,3aS,8S,9R,9aS)-2-methoxy-2,8-dimethyl-8-[(E)-4-methylpent-2-enyl]-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]ethenyl] 3-methylbut-2-enoate is CO[C@@]1(C)C[C@@H]2OCC3=CC[C@](C)(C/C=C/C(C)C)[C@@H](/C=C/OC(=O)C=C(C)C)[C@]32O1.
What is the InChIKey of [(E)-2-[(2R,3aS,8S,9R,9aS)-2-methoxy-2,8-dimethyl-8-[(E)-4-methylpent-2-enyl]-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]ethenyl] 3-methylbut-2-enoate?
The InChIKey is DZJLUNSANZJJSP-UDRGZPDQSA-N. The full InChI is InChI=1S/C26H38O5/c1-18(2)9-8-12-24(5)13-10-20-17-30-22-16-25(6,28-7)31-26(20,22)21(24)11-14-29-23(27)15-19(3)4/h8-11,14-15,18,21-22H,12-13,16-17H2,1-7H3/b9-8+,14-11+/t21-,22+,24+,25-,26-/m1/s1.
What are the key properties of [(E)-2-[(2R,3aS,8S,9R,9aS)-2-methoxy-2,8-dimethyl-8-[(E)-4-methylpent-2-enyl]-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]ethenyl] 3-methylbut-2-enoate?
[(E)-2-[(2R,3aS,8S,9R,9aS)-2-methoxy-2,8-dimethyl-8-[(E)-4-methylpent-2-enyl]-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]ethenyl] 3-methylbut-2-enoate has a molecular weight of 430.59 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[(2R,3aS,8S,9R,9aS)-2-methoxy-2,8-dimethyl-8-[(E)-4-methylpent-2-enyl]-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]ethenyl] 3-methylbut-2-enoate is sourced from PubChem (CID 46884941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).