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

C27H60O4Si3 — CID 11295535

IUPAC(3R,4S,5R,7R)-3,4,7-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methyloctan-2-one
SMILESCC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H60O4Si3/c1-20(19-21(2)29-32(13,14)25(4,5)6)23(30-33(15,16)26(7,8)9)24(22(3)28)31-34(17,18)27(10,11)12/h20-21,23-24H,19H2,1-18H3/t20-,21-,23+,24+/m1/s1
InChIKeyHBDZPQBWUIMFHE-HTDNTCHWSA-N
MW533.03 g/mol
LogP8.79
Rot. Bonds11

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

(3R,4S,5R,7R)-3,4,7-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methyloctan-2-one (PubChem CID 11295535) has the molecular formula C27H60O4Si3 and a molecular weight of 533.03 g/mol. Its IUPAC name is (3R,4S,5R,7R)-3,4,7-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methyloctan-2-one.

Molecular Properties

Compound Name(3R,4S,5R,7R)-3,4,7-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methyloctan-2-one
PubChem CID11295535
Molecular FormulaC27H60O4Si3
Molecular Weight533.03 g/mol
Exact Mass532.38
IUPAC Name(3R,4S,5R,7R)-3,4,7-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methyloctan-2-one
SMILESCC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H60O4Si3/c1-20(19-21(2)29-32(13,14)25(4,5)6)23(30-33(15,16)26(7,8)9)24(22(3)28)31-34(17,18)27(10,11)12/h20-21,23-24H,19H2,1-18H3/t20-,21-,23+,24+/m1/s1
InChIKeyHBDZPQBWUIMFHE-HTDNTCHWSA-N
XLogP8.79
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.03
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,4S,5R,7R)-3,4,7-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methyloctan-2-one with MolForge

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Launch Full Analysis

Related Compounds

(2S,4R,5R)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-2,4-dimethylheptan-3-one
CID 16070597
(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)-1,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]octadecan-2-one
CID 134846351
(3R,5R)-6-cyclopropyl-3,4,5,7-tetrakis(trimethylsilyloxy)heptan-2-one
CID 68212747
(3R,5S,8R,9S,10R,12S)-12-[tert-butyl(dimethyl)silyl]oxy-3,10-dimethyl-3,5,8,9-tetrakis[tri(propan-2-yl)silyloxy]tridec-1-yn-7-one
CID 10558009
(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-3-cyclohexylpropanal
CID 10644709
(3R,4S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxy-5-methyloctan-2-one
CID 10662324
(3R,4S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3,4-bis[tri(propan-2-yl)silyloxy]octan-2-one
CID 10770125
(2R,3S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-3-cyclohexylpropanal
CID 10834870
(3R,4S,5R,7S)-5-methyl-7-triethylsilyloxy-3,4-bis[tri(propan-2-yl)silyloxy]octan-2-one
CID 10908261
(4R,5S,6S)-5,10-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6-trimethyldecan-3-one
CID 11070542

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,7R)-3,4,7-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methyloctan-2-one?
The IUPAC name of (3R,4S,5R,7R)-3,4,7-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methyloctan-2-one (CID 11295535) is (3R,4S,5R,7R)-3,4,7-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methyloctan-2-one.
What is the SMILES notation for (3R,4S,5R,7R)-3,4,7-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methyloctan-2-one?
The canonical SMILES for (3R,4S,5R,7R)-3,4,7-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methyloctan-2-one is CC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C[C@@H](C)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-methyloctan-2-one?
The InChIKey is HBDZPQBWUIMFHE-HTDNTCHWSA-N. The full InChI is InChI=1S/C27H60O4Si3/c1-20(19-21(2)29-32(13,14)25(4,5)6)23(30-33(15,16)26(7,8)9)24(22(3)28)31-34(17,18)27(10,11)12/h20-21,23-24H,19H2,1-18H3/t20-,21-,23+,24+/m1/s1.
What are the key properties of (3R,4S,5R,7R)-3,4,7-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methyloctan-2-one?
(3R,4S,5R,7R)-3,4,7-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methyloctan-2-one has a molecular weight of 533.03 g/mol, XLogP of 8.79, 11 rotatable bonds, 0 hydrogen bond donors, and 4 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-methyloctan-2-one is sourced from PubChem (CID 11295535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).