(3S,7S,8S)-1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,8-trimethyltridecan-5-one

C34H74O4Si3 — CID 87871050

IUPAC(3S,7S,8S)-1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,8-trimethyltridecan-5-one
SMILESCCCCC[C@H](C)[C@H](CC(=O)C(C)(C)[C@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H74O4Si3/c1-20-21-22-23-27(2)28(37-40(16,17)32(6,7)8)26-29(35)34(12,13)30(38-41(18,19)33(9,10)11)24-25-36-39(14,15)31(3,4)5/h27-28,30H,20-26H2,1-19H3/t27-,28-,30-/m0/s1
InChIKeyQHSPUTDDQRAONW-XEVVZDEMSA-N
MW631.22 g/mol
LogP11.38
Rot. Bonds17

About (3S,7S,8S)-1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,8-trimethyltridecan-5-one

(3S,7S,8S)-1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,8-trimethyltridecan-5-one (PubChem CID 87871050) has the molecular formula C34H74O4Si3 and a molecular weight of 631.22 g/mol. Its IUPAC name is (3S,7S,8S)-1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,8-trimethyltridecan-5-one.

Molecular Properties

Compound Name(3S,7S,8S)-1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,8-trimethyltridecan-5-one
PubChem CID87871050
Molecular FormulaC34H74O4Si3
Molecular Weight631.22 g/mol
Exact Mass630.49
IUPAC Name(3S,7S,8S)-1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,8-trimethyltridecan-5-one
SMILESCCCCC[C@H](C)[C@H](CC(=O)C(C)(C)[C@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H74O4Si3/c1-20-21-22-23-27(2)28(37-40(16,17)32(6,7)8)26-29(35)34(12,13)30(38-41(18,19)33(9,10)11)24-25-36-39(14,15)31(3,4)5/h27-28,30H,20-26H2,1-19H3/t27-,28-,30-/m0/s1
InChIKeyQHSPUTDDQRAONW-XEVVZDEMSA-N
XLogP11.38
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.22
LogP ≤ 511.38
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'}

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Frequently Asked Questions

What is the IUPAC name of (3S,7S,8S)-1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,8-trimethyltridecan-5-one?
The IUPAC name of (3S,7S,8S)-1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,8-trimethyltridecan-5-one (CID 87871050) is (3S,7S,8S)-1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,8-trimethyltridecan-5-one.
What is the SMILES notation for (3S,7S,8S)-1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,8-trimethyltridecan-5-one?
The canonical SMILES for (3S,7S,8S)-1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,8-trimethyltridecan-5-one is CCCCC[C@H](C)[C@H](CC(=O)C(C)(C)[C@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,7S,8S)-1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,8-trimethyltridecan-5-one?
The InChIKey is QHSPUTDDQRAONW-XEVVZDEMSA-N. The full InChI is InChI=1S/C34H74O4Si3/c1-20-21-22-23-27(2)28(37-40(16,17)32(6,7)8)26-29(35)34(12,13)30(38-41(18,19)33(9,10)11)24-25-36-39(14,15)31(3,4)5/h27-28,30H,20-26H2,1-19H3/t27-,28-,30-/m0/s1.
What are the key properties of (3S,7S,8S)-1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,8-trimethyltridecan-5-one?
(3S,7S,8S)-1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,8-trimethyltridecan-5-one has a molecular weight of 631.22 g/mol, XLogP of 11.38, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,8S)-1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,8-trimethyltridecan-5-one is sourced from PubChem (CID 87871050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).