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

C15H32O4Si — CID 10662324

IUPAC(3R,4S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxy-5-methyloctan-2-one
SMILESCC(=O)[C@H](O)[C@@H](O)[C@H](C)C[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H32O4Si/c1-10(13(17)14(18)12(3)16)9-11(2)19-20(7,8)15(4,5)6/h10-11,13-14,17-18H,9H2,1-8H3/t10-,11+,13+,14+/m1/s1
InChIKeyUGGJSZWHWCZCQZ-XWUBHJNHSA-N
MW304.50 g/mol
LogP2.73
Rot. Bonds7

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

(3R,4S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxy-5-methyloctan-2-one (PubChem CID 10662324) has the molecular formula C15H32O4Si and a molecular weight of 304.50 g/mol. Its IUPAC name is (3R,4S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxy-5-methyloctan-2-one.

Molecular Properties

Compound Name(3R,4S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxy-5-methyloctan-2-one
PubChem CID10662324
Molecular FormulaC15H32O4Si
Molecular Weight304.50 g/mol
Exact Mass304.21
IUPAC Name(3R,4S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxy-5-methyloctan-2-one
SMILESCC(=O)[C@H](O)[C@@H](O)[C@H](C)C[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H32O4Si/c1-10(13(17)14(18)12(3)16)9-11(2)19-20(7,8)15(4,5)6/h10-11,13-14,17-18H,9H2,1-8H3/t10-,11+,13+,14+/m1/s1
InChIKeyUGGJSZWHWCZCQZ-XWUBHJNHSA-N
XLogP2.73
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.50
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,5,10,14,15-Pentahydroxy-12,16-dimethylicosan-3-one
CID 54433388
(2S,3R,5R,6S,7S,8R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-11-methoxy-5,7-dimethyl-6,8-bis(trimethylsilyloxy)undecan-4-one
CID 11028171
(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-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxyoctadecan-2-one
CID 132539411
(3R,4S,5R,7R)-3,4,7,8-tetrahydroxy-5-methyloctan-2-one
CID 134971429
(2R,3R,4S)-7-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-4-methyl-5-tri(propan-2-yl)silyloxycycloheptan-1-one
CID 10344250
7-[Tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-4-methyl-5-tri(propan-2-yl)silyloxycycloheptan-1-one
CID 68910024
(2R,3R,4R,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-4-methyl-5-tri(propan-2-yl)silyloxycycloheptan-1-one
CID 71024078
1-[[[(3,4-Dihydroxy-2-oxobutyl)-dimethylsilyl]oxy-[1-[hydroxy(dimethyl)silyl]ethyl]-trimethylsilyloxysilyl]oxy-dimethylsilyl]-3-hydroxy-3-(hydroxymethyl)nonadecan-2-one
CID 168866494
1,2-Dihydroxy-4-[hydroxy(dimethyl)silyl]tetradecan-3-one
CID 169097576

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxy-5-methyloctan-2-one?
The IUPAC name of (3R,4S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxy-5-methyloctan-2-one (CID 10662324) is (3R,4S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxy-5-methyloctan-2-one.
What is the SMILES notation for (3R,4S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxy-5-methyloctan-2-one?
The canonical SMILES for (3R,4S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxy-5-methyloctan-2-one is CC(=O)[C@H](O)[C@@H](O)[C@H](C)C[C@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3R,4S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxy-5-methyloctan-2-one?
The InChIKey is UGGJSZWHWCZCQZ-XWUBHJNHSA-N. The full InChI is InChI=1S/C15H32O4Si/c1-10(13(17)14(18)12(3)16)9-11(2)19-20(7,8)15(4,5)6/h10-11,13-14,17-18H,9H2,1-8H3/t10-,11+,13+,14+/m1/s1.
What are the key properties of (3R,4S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxy-5-methyloctan-2-one?
(3R,4S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxy-5-methyloctan-2-one has a molecular weight of 304.50 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxy-5-methyloctan-2-one is sourced from PubChem (CID 10662324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).