(3R,4S,5R,7R)-3,4,7-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-8-triethylsilyloxyoctan-2-one

C33H74O5Si4 — CID 71469753

IUPAC(3R,4S,5R,7R)-3,4,7-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-8-triethylsilyloxyoctan-2-one
SMILESCC[Si](CC)(CC)OC[C@@H](C[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(C)=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H74O5Si4/c1-21-42(22-2,23-3)35-25-28(36-39(15,16)31(6,7)8)24-26(4)29(37-40(17,18)32(9,10)11)30(27(5)34)38-41(19,20)33(12,13)14/h26,28-30H,21-25H2,1-20H3/t26-,28-,29+,30+/m1/s1
InChIKeyBRRJYIBSYLDURA-OKCNIUFZSA-N
MW663.29 g/mol
LogP10.79
Rot. Bonds17

About (3R,4S,5R,7R)-3,4,7-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-8-triethylsilyloxyoctan-2-one

(3R,4S,5R,7R)-3,4,7-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-8-triethylsilyloxyoctan-2-one (PubChem CID 71469753) has the molecular formula C33H74O5Si4 and a molecular weight of 663.29 g/mol. Its IUPAC name is (3R,4S,5R,7R)-3,4,7-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-8-triethylsilyloxyoctan-2-one.

Molecular Properties

Compound Name(3R,4S,5R,7R)-3,4,7-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-8-triethylsilyloxyoctan-2-one
PubChem CID71469753
Molecular FormulaC33H74O5Si4
Molecular Weight663.29 g/mol
Exact Mass662.46
IUPAC Name(3R,4S,5R,7R)-3,4,7-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-8-triethylsilyloxyoctan-2-one
SMILESCC[Si](CC)(CC)OC[C@@H](C[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(C)=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H74O5Si4/c1-21-42(22-2,23-3)35-25-28(36-39(15,16)31(6,7)8)24-26(4)29(37-40(17,18)32(9,10)11)30(27(5)34)38-41(19,20)33(12,13)14/h26,28-30H,21-25H2,1-20H3/t26-,28-,29+,30+/m1/s1
InChIKeyBRRJYIBSYLDURA-OKCNIUFZSA-N
XLogP10.79
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.29
LogP ≤ 510.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (3R,4S,5R,7R)-3,4,7-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-8-triethylsilyloxyoctan-2-one?
The IUPAC name of (3R,4S,5R,7R)-3,4,7-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-8-triethylsilyloxyoctan-2-one (CID 71469753) is (3R,4S,5R,7R)-3,4,7-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-8-triethylsilyloxyoctan-2-one.
What is the SMILES notation for (3R,4S,5R,7R)-3,4,7-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-8-triethylsilyloxyoctan-2-one?
The canonical SMILES for (3R,4S,5R,7R)-3,4,7-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-8-triethylsilyloxyoctan-2-one is CC[Si](CC)(CC)OC[C@@H](C[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(C)=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3R,4S,5R,7R)-3,4,7-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-8-triethylsilyloxyoctan-2-one?
The InChIKey is BRRJYIBSYLDURA-OKCNIUFZSA-N. The full InChI is InChI=1S/C33H74O5Si4/c1-21-42(22-2,23-3)35-25-28(36-39(15,16)31(6,7)8)24-26(4)29(37-40(17,18)32(9,10)11)30(27(5)34)38-41(19,20)33(12,13)14/h26,28-30H,21-25H2,1-20H3/t26-,28-,29+,30+/m1/s1.
What are the key properties of (3R,4S,5R,7R)-3,4,7-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-8-triethylsilyloxyoctan-2-one?
(3R,4S,5R,7R)-3,4,7-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-8-triethylsilyloxyoctan-2-one has a molecular weight of 663.29 g/mol, XLogP of 10.79, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,7R)-3,4,7-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-8-triethylsilyloxyoctan-2-one is sourced from PubChem (CID 71469753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).