(3aR,7aR)-3a-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-4,7a-dihydro-3H-1-benzofuran-2,5-dione

C23H32O3 — CID 14259037

IUPAC(3aR,7aR)-3a-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-4,7a-dihydro-3H-1-benzofuran-2,5-dione
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@]12CC(=O)C=C[C@H]1OC(=O)C2
InChIInChI=1S/C23H32O3/c1-17(2)7-5-8-18(3)9-6-10-19(4)13-14-23-15-20(24)11-12-21(23)26-22(25)16-23/h7,9,11-13,21H,5-6,8,10,14-16H2,1-4H3/b18-9+,19-13+/t21-,23-/m1/s1
InChIKeyMXERJWHSUSUHEB-ZANLQHRNSA-N
MW356.51 g/mol
LogP5.63
Rot. Bonds8

About (3aR,7aR)-3a-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-4,7a-dihydro-3H-1-benzofuran-2,5-dione

(3aR,7aR)-3a-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-4,7a-dihydro-3H-1-benzofuran-2,5-dione (PubChem CID 14259037) has the molecular formula C23H32O3 and a molecular weight of 356.51 g/mol. Its IUPAC name is (3aR,7aR)-3a-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-4,7a-dihydro-3H-1-benzofuran-2,5-dione.

Molecular Properties

Compound Name(3aR,7aR)-3a-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-4,7a-dihydro-3H-1-benzofuran-2,5-dione
PubChem CID14259037
Molecular FormulaC23H32O3
Molecular Weight356.51 g/mol
Exact Mass356.24
IUPAC Name(3aR,7aR)-3a-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-4,7a-dihydro-3H-1-benzofuran-2,5-dione
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@]12CC(=O)C=C[C@H]1OC(=O)C2
InChIInChI=1S/C23H32O3/c1-17(2)7-5-8-18(3)9-6-10-19(4)13-14-23-15-20(24)11-12-21(23)26-22(25)16-23/h7,9,11-13,21H,5-6,8,10,14-16H2,1-4H3/b18-9+,19-13+/t21-,23-/m1/s1
InChIKeyMXERJWHSUSUHEB-ZANLQHRNSA-N
XLogP5.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.51
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aR,7aR)-3a-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-4,7a-dihydro-3H-1-benzofuran-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-3a-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-4,7a-dihydro-3H-1-benzofuran-2,5-dione?
The IUPAC name of (3aR,7aR)-3a-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-4,7a-dihydro-3H-1-benzofuran-2,5-dione (CID 14259037) is (3aR,7aR)-3a-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-4,7a-dihydro-3H-1-benzofuran-2,5-dione.
What is the SMILES notation for (3aR,7aR)-3a-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-4,7a-dihydro-3H-1-benzofuran-2,5-dione?
The canonical SMILES for (3aR,7aR)-3a-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-4,7a-dihydro-3H-1-benzofuran-2,5-dione is CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@]12CC(=O)C=C[C@H]1OC(=O)C2.
What is the InChIKey of (3aR,7aR)-3a-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-4,7a-dihydro-3H-1-benzofuran-2,5-dione?
The InChIKey is MXERJWHSUSUHEB-ZANLQHRNSA-N. The full InChI is InChI=1S/C23H32O3/c1-17(2)7-5-8-18(3)9-6-10-19(4)13-14-23-15-20(24)11-12-21(23)26-22(25)16-23/h7,9,11-13,21H,5-6,8,10,14-16H2,1-4H3/b18-9+,19-13+/t21-,23-/m1/s1.
What are the key properties of (3aR,7aR)-3a-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-4,7a-dihydro-3H-1-benzofuran-2,5-dione?
(3aR,7aR)-3a-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-4,7a-dihydro-3H-1-benzofuran-2,5-dione has a molecular weight of 356.51 g/mol, XLogP of 5.63, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-3a-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-4,7a-dihydro-3H-1-benzofuran-2,5-dione is sourced from PubChem (CID 14259037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).