(3R,4S)-1,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]octadecan-2-one

C36H78O4Si3 — CID 134846351

IUPAC(3R,4S)-1,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]octadecan-2-one
SMILESCCCCCCCCCCCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H78O4Si3/c1-17-18-19-20-21-22-23-24-25-26-27-28-29-32(39-42(13,14)35(5,6)7)33(40-43(15,16)36(8,9)10)31(37)30-38-41(11,12)34(2,3)4/h32-33H,17-30H2,1-16H3/t32-,33-/m0/s1
InChIKeyYZXCKLHQRVPKJD-LQJZCPKCSA-N
MW659.27 g/mol
LogP12.45
Rot. Bonds22

About (3R,4S)-1,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]octadecan-2-one

(3R,4S)-1,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]octadecan-2-one (PubChem CID 134846351) has the molecular formula C36H78O4Si3 and a molecular weight of 659.27 g/mol. Its IUPAC name is (3R,4S)-1,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]octadecan-2-one.

Molecular Properties

Compound Name(3R,4S)-1,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]octadecan-2-one
PubChem CID134846351
Molecular FormulaC36H78O4Si3
Molecular Weight659.27 g/mol
Exact Mass658.52
IUPAC Name(3R,4S)-1,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]octadecan-2-one
SMILESCCCCCCCCCCCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H78O4Si3/c1-17-18-19-20-21-22-23-24-25-26-27-28-29-32(39-42(13,14)35(5,6)7)33(40-43(15,16)36(8,9)10)31(37)30-38-41(11,12)34(2,3)4/h32-33H,17-30H2,1-16H3/t32-,33-/m0/s1
InChIKeyYZXCKLHQRVPKJD-LQJZCPKCSA-N
XLogP12.45
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.27
LogP ≤ 512.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,4S)-1,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]octadecan-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

Related Compounds

(2R,3R,6R)-6-butyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyoxan-4-one
CID 13070170
(3R,4S,5R,7S)-5-methyl-3,4-bis(triethylsilyloxy)-7-trimethylsilyloxyoctan-2-one
CID 24898007
(3R,4S,5R,7R)-3,4,7,8-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloctan-2-one
CID 53483885
(3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxyoctadecan-2-one
CID 132539411
(8R,9S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]decan-2-one
CID 134838241
(3S,4R)-3,4-bis(trimethylsilyloxy)octan-2-one
CID 135036795
(2R,3R,6S)-6-butyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyoxan-4-one
CID 13070171
(4R)-4-[tert-butyl(dimethyl)silyl]oxypentadecan-2-one
CID 58160476
1-[Tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxynonadecan-4-one
CID 87709027
(4R)-4-[tert-butyl(dimethyl)silyl]oxyundecan-2-one
CID 142750059
(2S,3S)-2,3-bis[tri(propan-2-yl)silyloxy]octanal
CID 169258108
4-[Tert-butyl(dimethyl)silyl]oxyundecan-2-one
CID 173883098

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]octadecan-2-one?
The IUPAC name of (3R,4S)-1,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]octadecan-2-one (CID 134846351) is (3R,4S)-1,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]octadecan-2-one.
What is the SMILES notation for (3R,4S)-1,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]octadecan-2-one?
The canonical SMILES for (3R,4S)-1,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]octadecan-2-one is CCCCCCCCCCCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3R,4S)-1,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]octadecan-2-one?
The InChIKey is YZXCKLHQRVPKJD-LQJZCPKCSA-N. The full InChI is InChI=1S/C36H78O4Si3/c1-17-18-19-20-21-22-23-24-25-26-27-28-29-32(39-42(13,14)35(5,6)7)33(40-43(15,16)36(8,9)10)31(37)30-38-41(11,12)34(2,3)4/h32-33H,17-30H2,1-16H3/t32-,33-/m0/s1.
What are the key properties of (3R,4S)-1,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]octadecan-2-one?
(3R,4S)-1,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]octadecan-2-one has a molecular weight of 659.27 g/mol, XLogP of 12.45, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]octadecan-2-one is sourced from PubChem (CID 134846351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).