(6S,7S,8R,11S)-7,11,13-tris[[tert-butyl(dimethyl)silyl]oxy]-6,8,10,10-tetramethyltridecan-2-one

C35H76O4Si3 — CID 101144070

IUPAC(6S,7S,8R,11S)-7,11,13-tris[[tert-butyl(dimethyl)silyl]oxy]-6,8,10,10-tetramethyltridecan-2-one
SMILESCC(=O)CCC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)CC(C)(C)[C@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H76O4Si3/c1-27(22-21-23-29(3)36)31(39-42(19,20)34(10,11)12)28(2)26-35(13,14)30(38-41(17,18)33(7,8)9)24-25-37-40(15,16)32(4,5)6/h27-28,30-31H,21-26H2,1-20H3/t27-,28+,30-,31-/m0/s1
InChIKeyARGDOCLCURPNFA-WRLHONTGSA-N
MW645.25 g/mol
LogP11.63
Rot. Bonds17

About (6S,7S,8R,11S)-7,11,13-tris[[tert-butyl(dimethyl)silyl]oxy]-6,8,10,10-tetramethyltridecan-2-one

(6S,7S,8R,11S)-7,11,13-tris[[tert-butyl(dimethyl)silyl]oxy]-6,8,10,10-tetramethyltridecan-2-one (PubChem CID 101144070) has the molecular formula C35H76O4Si3 and a molecular weight of 645.25 g/mol. Its IUPAC name is (6S,7S,8R,11S)-7,11,13-tris[[tert-butyl(dimethyl)silyl]oxy]-6,8,10,10-tetramethyltridecan-2-one.

Molecular Properties

Compound Name(6S,7S,8R,11S)-7,11,13-tris[[tert-butyl(dimethyl)silyl]oxy]-6,8,10,10-tetramethyltridecan-2-one
PubChem CID101144070
Molecular FormulaC35H76O4Si3
Molecular Weight645.25 g/mol
Exact Mass644.51
IUPAC Name(6S,7S,8R,11S)-7,11,13-tris[[tert-butyl(dimethyl)silyl]oxy]-6,8,10,10-tetramethyltridecan-2-one
SMILESCC(=O)CCC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)CC(C)(C)[C@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H76O4Si3/c1-27(22-21-23-29(3)36)31(39-42(19,20)34(10,11)12)28(2)26-35(13,14)30(38-41(17,18)33(7,8)9)24-25-37-40(15,16)32(4,5)6/h27-28,30-31H,21-26H2,1-20H3/t27-,28+,30-,31-/m0/s1
InChIKeyARGDOCLCURPNFA-WRLHONTGSA-N
XLogP11.63
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.25
LogP ≤ 511.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S,7S,8R,11S)-7,11,13-tris[[tert-butyl(dimethyl)silyl]oxy]-6,8,10,10-tetramethyltridecan-2-one?
The IUPAC name of (6S,7S,8R,11S)-7,11,13-tris[[tert-butyl(dimethyl)silyl]oxy]-6,8,10,10-tetramethyltridecan-2-one (CID 101144070) is (6S,7S,8R,11S)-7,11,13-tris[[tert-butyl(dimethyl)silyl]oxy]-6,8,10,10-tetramethyltridecan-2-one.
What is the SMILES notation for (6S,7S,8R,11S)-7,11,13-tris[[tert-butyl(dimethyl)silyl]oxy]-6,8,10,10-tetramethyltridecan-2-one?
The canonical SMILES for (6S,7S,8R,11S)-7,11,13-tris[[tert-butyl(dimethyl)silyl]oxy]-6,8,10,10-tetramethyltridecan-2-one is CC(=O)CCC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)CC(C)(C)[C@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (6S,7S,8R,11S)-7,11,13-tris[[tert-butyl(dimethyl)silyl]oxy]-6,8,10,10-tetramethyltridecan-2-one?
The InChIKey is ARGDOCLCURPNFA-WRLHONTGSA-N. The full InChI is InChI=1S/C35H76O4Si3/c1-27(22-21-23-29(3)36)31(39-42(19,20)34(10,11)12)28(2)26-35(13,14)30(38-41(17,18)33(7,8)9)24-25-37-40(15,16)32(4,5)6/h27-28,30-31H,21-26H2,1-20H3/t27-,28+,30-,31-/m0/s1.
What are the key properties of (6S,7S,8R,11S)-7,11,13-tris[[tert-butyl(dimethyl)silyl]oxy]-6,8,10,10-tetramethyltridecan-2-one?
(6S,7S,8R,11S)-7,11,13-tris[[tert-butyl(dimethyl)silyl]oxy]-6,8,10,10-tetramethyltridecan-2-one has a molecular weight of 645.25 g/mol, XLogP of 11.63, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S,8R,11S)-7,11,13-tris[[tert-butyl(dimethyl)silyl]oxy]-6,8,10,10-tetramethyltridecan-2-one is sourced from PubChem (CID 101144070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).