(1E,3E,6S,7R,8E)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-1-phenyldodeca-1,3,8,11-tetraen-5-one

C26H38O2Si — CID 134841372

IUPAC(1E,3E,6S,7R,8E)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-1-phenyldodeca-1,3,8,11-tetraen-5-one
SMILESC=CC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)/C(C)=C/C=C/c1ccccc1
InChIInChI=1S/C26H38O2Si/c1-9-10-12-20-24(28-29(7,8)26(4,5)6)22(3)25(27)21(2)16-15-19-23-17-13-11-14-18-23/h9,11-20,22,24H,1,10H2,2-8H3/b19-15+,20-12+,21-16+/t22-,24+/m0/s1
InChIKeyBHHVQHBNHZBYRY-CAIUDFKDSA-N
MW410.67 g/mol
LogP7.37
Rot. Bonds10

About (1E,3E,6S,7R,8E)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-1-phenyldodeca-1,3,8,11-tetraen-5-one

(1E,3E,6S,7R,8E)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-1-phenyldodeca-1,3,8,11-tetraen-5-one (PubChem CID 134841372) has the molecular formula C26H38O2Si and a molecular weight of 410.67 g/mol. Its IUPAC name is (1E,3E,6S,7R,8E)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-1-phenyldodeca-1,3,8,11-tetraen-5-one.

Molecular Properties

Compound Name(1E,3E,6S,7R,8E)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-1-phenyldodeca-1,3,8,11-tetraen-5-one
PubChem CID134841372
Molecular FormulaC26H38O2Si
Molecular Weight410.67 g/mol
Exact Mass410.26
IUPAC Name(1E,3E,6S,7R,8E)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-1-phenyldodeca-1,3,8,11-tetraen-5-one
SMILESC=CC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)/C(C)=C/C=C/c1ccccc1
InChIInChI=1S/C26H38O2Si/c1-9-10-12-20-24(28-29(7,8)26(4,5)6)22(3)25(27)21(2)16-15-19-23-17-13-11-14-18-23/h9,11-20,22,24H,1,10H2,2-8H3/b19-15+,20-12+,21-16+/t22-,24+/m0/s1
InChIKeyBHHVQHBNHZBYRY-CAIUDFKDSA-N
XLogP7.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.67
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (1E,3E,6S,7R,8E)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-1-phenyldodeca-1,3,8,11-tetraen-5-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 (1E,3E,6S,7R,8E)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-1-phenyldodeca-1,3,8,11-tetraen-5-one?
The IUPAC name of (1E,3E,6S,7R,8E)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-1-phenyldodeca-1,3,8,11-tetraen-5-one (CID 134841372) is (1E,3E,6S,7R,8E)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-1-phenyldodeca-1,3,8,11-tetraen-5-one.
What is the SMILES notation for (1E,3E,6S,7R,8E)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-1-phenyldodeca-1,3,8,11-tetraen-5-one?
The canonical SMILES for (1E,3E,6S,7R,8E)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-1-phenyldodeca-1,3,8,11-tetraen-5-one is C=CC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)/C(C)=C/C=C/c1ccccc1.
What is the InChIKey of (1E,3E,6S,7R,8E)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-1-phenyldodeca-1,3,8,11-tetraen-5-one?
The InChIKey is BHHVQHBNHZBYRY-CAIUDFKDSA-N. The full InChI is InChI=1S/C26H38O2Si/c1-9-10-12-20-24(28-29(7,8)26(4,5)6)22(3)25(27)21(2)16-15-19-23-17-13-11-14-18-23/h9,11-20,22,24H,1,10H2,2-8H3/b19-15+,20-12+,21-16+/t22-,24+/m0/s1.
What are the key properties of (1E,3E,6S,7R,8E)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-1-phenyldodeca-1,3,8,11-tetraen-5-one?
(1E,3E,6S,7R,8E)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-1-phenyldodeca-1,3,8,11-tetraen-5-one has a molecular weight of 410.67 g/mol, XLogP of 7.37, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E,6S,7R,8E)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-1-phenyldodeca-1,3,8,11-tetraen-5-one is sourced from PubChem (CID 134841372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).