(3aS,5S,6aS)-5,6a-dimethyl-5-[(9E,11E)-12-phenyldodeca-9,11-dienyl]-3a,6-dihydro-3H-furo[3,2-b]furan-2-one

C26H36O3 — CID 51042629

IUPAC(3aS,5S,6aS)-5,6a-dimethyl-5-[(9E,11E)-12-phenyldodeca-9,11-dienyl]-3a,6-dihydro-3H-furo[3,2-b]furan-2-one
SMILESC[C@]1(CCCCCCCC/C=C/C=C/c2ccccc2)C[C@]2(C)OC(=O)C[C@@H]2O1
InChIInChI=1S/C26H36O3/c1-25(21-26(2)23(28-25)20-24(27)29-26)19-15-10-8-6-4-3-5-7-9-12-16-22-17-13-11-14-18-22/h7,9,11-14,16-18,23H,3-6,8,10,15,19-21H2,1-2H3/b9-7+,16-12+/t23-,25-,26-/m0/s1
InChIKeyLGZDFDBLNWEDBR-NZGJWSFPSA-N
MW396.57 g/mol
LogP6.63
Rot. Bonds11

About (3aS,5S,6aS)-5,6a-dimethyl-5-[(9E,11E)-12-phenyldodeca-9,11-dienyl]-3a,6-dihydro-3H-furo[3,2-b]furan-2-one

(3aS,5S,6aS)-5,6a-dimethyl-5-[(9E,11E)-12-phenyldodeca-9,11-dienyl]-3a,6-dihydro-3H-furo[3,2-b]furan-2-one (PubChem CID 51042629) has the molecular formula C26H36O3 and a molecular weight of 396.57 g/mol. Its IUPAC name is (3aS,5S,6aS)-5,6a-dimethyl-5-[(9E,11E)-12-phenyldodeca-9,11-dienyl]-3a,6-dihydro-3H-furo[3,2-b]furan-2-one.

Molecular Properties

Compound Name(3aS,5S,6aS)-5,6a-dimethyl-5-[(9E,11E)-12-phenyldodeca-9,11-dienyl]-3a,6-dihydro-3H-furo[3,2-b]furan-2-one
PubChem CID51042629
Molecular FormulaC26H36O3
Molecular Weight396.57 g/mol
Exact Mass396.27
IUPAC Name(3aS,5S,6aS)-5,6a-dimethyl-5-[(9E,11E)-12-phenyldodeca-9,11-dienyl]-3a,6-dihydro-3H-furo[3,2-b]furan-2-one
SMILESC[C@]1(CCCCCCCC/C=C/C=C/c2ccccc2)C[C@]2(C)OC(=O)C[C@@H]2O1
InChIInChI=1S/C26H36O3/c1-25(21-26(2)23(28-25)20-24(27)29-26)19-15-10-8-6-4-3-5-7-9-12-16-22-17-13-11-14-18-22/h7,9,11-14,16-18,23H,3-6,8,10,15,19-21H2,1-2H3/b9-7+,16-12+/t23-,25-,26-/m0/s1
InChIKeyLGZDFDBLNWEDBR-NZGJWSFPSA-N
XLogP6.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.57
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aS,5S,6aS)-5,6a-dimethyl-5-[(9E,11E)-12-phenyldodeca-9,11-dienyl]-3a,6-dihydro-3H-furo[3,2-b]furan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5S,6aS)-5,6a-dimethyl-5-[(9E,11E)-12-phenyldodeca-9,11-dienyl]-3a,6-dihydro-3H-furo[3,2-b]furan-2-one?
The IUPAC name of (3aS,5S,6aS)-5,6a-dimethyl-5-[(9E,11E)-12-phenyldodeca-9,11-dienyl]-3a,6-dihydro-3H-furo[3,2-b]furan-2-one (CID 51042629) is (3aS,5S,6aS)-5,6a-dimethyl-5-[(9E,11E)-12-phenyldodeca-9,11-dienyl]-3a,6-dihydro-3H-furo[3,2-b]furan-2-one.
What is the SMILES notation for (3aS,5S,6aS)-5,6a-dimethyl-5-[(9E,11E)-12-phenyldodeca-9,11-dienyl]-3a,6-dihydro-3H-furo[3,2-b]furan-2-one?
The canonical SMILES for (3aS,5S,6aS)-5,6a-dimethyl-5-[(9E,11E)-12-phenyldodeca-9,11-dienyl]-3a,6-dihydro-3H-furo[3,2-b]furan-2-one is C[C@]1(CCCCCCCC/C=C/C=C/c2ccccc2)C[C@]2(C)OC(=O)C[C@@H]2O1.
What is the InChIKey of (3aS,5S,6aS)-5,6a-dimethyl-5-[(9E,11E)-12-phenyldodeca-9,11-dienyl]-3a,6-dihydro-3H-furo[3,2-b]furan-2-one?
The InChIKey is LGZDFDBLNWEDBR-NZGJWSFPSA-N. The full InChI is InChI=1S/C26H36O3/c1-25(21-26(2)23(28-25)20-24(27)29-26)19-15-10-8-6-4-3-5-7-9-12-16-22-17-13-11-14-18-22/h7,9,11-14,16-18,23H,3-6,8,10,15,19-21H2,1-2H3/b9-7+,16-12+/t23-,25-,26-/m0/s1.
What are the key properties of (3aS,5S,6aS)-5,6a-dimethyl-5-[(9E,11E)-12-phenyldodeca-9,11-dienyl]-3a,6-dihydro-3H-furo[3,2-b]furan-2-one?
(3aS,5S,6aS)-5,6a-dimethyl-5-[(9E,11E)-12-phenyldodeca-9,11-dienyl]-3a,6-dihydro-3H-furo[3,2-b]furan-2-one has a molecular weight of 396.57 g/mol, XLogP of 6.63, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,6aS)-5,6a-dimethyl-5-[(9E,11E)-12-phenyldodeca-9,11-dienyl]-3a,6-dihydro-3H-furo[3,2-b]furan-2-one is sourced from PubChem (CID 51042629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).