(3aS,5S,6aS)-5,6a-dimethyl-5-(12-phenyldodecyl)-3a,6-dihydro-3H-furo[3,2-b]furan-2-one

C26H40O3 — CID 51042627

IUPAC(3aS,5S,6aS)-5,6a-dimethyl-5-(12-phenyldodecyl)-3a,6-dihydro-3H-furo[3,2-b]furan-2-one
SMILESC[C@]1(CCCCCCCCCCCCc2ccccc2)C[C@]2(C)OC(=O)C[C@@H]2O1
InChIInChI=1S/C26H40O3/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/h11,13-14,17-18,23H,3-10,12,15-16,19-21H2,1-2H3/t23-,25-,26-/m0/s1
InChIKeyZACGRLMWLYWKER-RNXOBYDBSA-N
MW400.60 g/mol
LogP6.77
Rot. Bonds13

About (3aS,5S,6aS)-5,6a-dimethyl-5-(12-phenyldodecyl)-3a,6-dihydro-3H-furo[3,2-b]furan-2-one

(3aS,5S,6aS)-5,6a-dimethyl-5-(12-phenyldodecyl)-3a,6-dihydro-3H-furo[3,2-b]furan-2-one (PubChem CID 51042627) has the molecular formula C26H40O3 and a molecular weight of 400.60 g/mol. Its IUPAC name is (3aS,5S,6aS)-5,6a-dimethyl-5-(12-phenyldodecyl)-3a,6-dihydro-3H-furo[3,2-b]furan-2-one.

Molecular Properties

Compound Name(3aS,5S,6aS)-5,6a-dimethyl-5-(12-phenyldodecyl)-3a,6-dihydro-3H-furo[3,2-b]furan-2-one
PubChem CID51042627
Molecular FormulaC26H40O3
Molecular Weight400.60 g/mol
Exact Mass400.30
IUPAC Name(3aS,5S,6aS)-5,6a-dimethyl-5-(12-phenyldodecyl)-3a,6-dihydro-3H-furo[3,2-b]furan-2-one
SMILESC[C@]1(CCCCCCCCCCCCc2ccccc2)C[C@]2(C)OC(=O)C[C@@H]2O1
InChIInChI=1S/C26H40O3/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/h11,13-14,17-18,23H,3-10,12,15-16,19-21H2,1-2H3/t23-,25-,26-/m0/s1
InChIKeyZACGRLMWLYWKER-RNXOBYDBSA-N
XLogP6.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.60
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS,5S,6aS)-5,6a-dimethyl-5-(12-phenyldodecyl)-3a,6-dihydro-3H-furo[3,2-b]furan-2-one?
The IUPAC name of (3aS,5S,6aS)-5,6a-dimethyl-5-(12-phenyldodecyl)-3a,6-dihydro-3H-furo[3,2-b]furan-2-one (CID 51042627) is (3aS,5S,6aS)-5,6a-dimethyl-5-(12-phenyldodecyl)-3a,6-dihydro-3H-furo[3,2-b]furan-2-one.
What is the SMILES notation for (3aS,5S,6aS)-5,6a-dimethyl-5-(12-phenyldodecyl)-3a,6-dihydro-3H-furo[3,2-b]furan-2-one?
The canonical SMILES for (3aS,5S,6aS)-5,6a-dimethyl-5-(12-phenyldodecyl)-3a,6-dihydro-3H-furo[3,2-b]furan-2-one is C[C@]1(CCCCCCCCCCCCc2ccccc2)C[C@]2(C)OC(=O)C[C@@H]2O1.
What is the InChIKey of (3aS,5S,6aS)-5,6a-dimethyl-5-(12-phenyldodecyl)-3a,6-dihydro-3H-furo[3,2-b]furan-2-one?
The InChIKey is ZACGRLMWLYWKER-RNXOBYDBSA-N. The full InChI is InChI=1S/C26H40O3/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/h11,13-14,17-18,23H,3-10,12,15-16,19-21H2,1-2H3/t23-,25-,26-/m0/s1.
What are the key properties of (3aS,5S,6aS)-5,6a-dimethyl-5-(12-phenyldodecyl)-3a,6-dihydro-3H-furo[3,2-b]furan-2-one?
(3aS,5S,6aS)-5,6a-dimethyl-5-(12-phenyldodecyl)-3a,6-dihydro-3H-furo[3,2-b]furan-2-one has a molecular weight of 400.60 g/mol, XLogP of 6.77, 13 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-(12-phenyldodecyl)-3a,6-dihydro-3H-furo[3,2-b]furan-2-one is sourced from PubChem (CID 51042627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).