1-[(2S,3S,4R,5S,6S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]butane-2,3-dione

C28H58O6Si3 — CID 23631140

IUPAC1-[(2S,3S,4R,5S,6S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]butane-2,3-dione
SMILESCC(=O)C(=O)C[C@@H]1O[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H58O6Si3/c1-19(29)21(30)18-22-24(33-36(14,15)27(6,7)8)25(34-37(16,17)28(9,10)11)23(20(2)31-22)32-35(12,13)26(3,4)5/h20,22-25H,18H2,1-17H3/t20-,22-,23-,24-,25+/m0/s1
InChIKeyZATVWBMKHDDYGU-XFASLETNSA-N
MW575.02 g/mol
LogP7.49
Rot. Bonds9

About 1-[(2S,3S,4R,5S,6S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]butane-2,3-dione

1-[(2S,3S,4R,5S,6S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]butane-2,3-dione (PubChem CID 23631140) has the molecular formula C28H58O6Si3 and a molecular weight of 575.02 g/mol. Its IUPAC name is 1-[(2S,3S,4R,5S,6S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]butane-2,3-dione.

Molecular Properties

Compound Name1-[(2S,3S,4R,5S,6S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]butane-2,3-dione
PubChem CID23631140
Molecular FormulaC28H58O6Si3
Molecular Weight575.02 g/mol
Exact Mass574.35
IUPAC Name1-[(2S,3S,4R,5S,6S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]butane-2,3-dione
SMILESCC(=O)C(=O)C[C@@H]1O[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H58O6Si3/c1-19(29)21(30)18-22-24(33-36(14,15)27(6,7)8)25(34-37(16,17)28(9,10)11)23(20(2)31-22)32-35(12,13)26(3,4)5/h20,22-25H,18H2,1-17H3/t20-,22-,23-,24-,25+/m0/s1
InChIKeyZATVWBMKHDDYGU-XFASLETNSA-N
XLogP7.49
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.02
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 1-[(2S,3S,4R,5S,6S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]butane-2,3-dione with MolForge

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Related Compounds

(2R,3R,6R)-6-butyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyoxan-4-one
CID 13070170
methyl 2-[(3S,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-oxo-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-6-yl]acetate
CID 24879811
methyl 2-[(2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxooxan-2-yl]acetate
CID 134959796
1-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-4-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]butane-2,3-dione
CID 10864188
(2R,6S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-hexyloxan-4-one
CID 101354245
(2R,5S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxane-2-carbaldehyde
CID 134833656
2-[(2R,3R,4R,4aS,8aS)-3,4-bis(trimethylsilyloxy)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]acetaldehyde
CID 134922982
(4R,5R,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-one
CID 139247737
2-[(2R,4R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetaldehyde
CID 10863468
(2R,3R,6S)-6-butyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyoxan-4-one
CID 13070171
(4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-one
CID 16098130
(3R,4S,5R,6R)-6-ethyl-3,4,5-tris(trimethylsilyloxy)oxan-2-one
CID 58242501

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S,4R,5S,6S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]butane-2,3-dione?
The IUPAC name of 1-[(2S,3S,4R,5S,6S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]butane-2,3-dione (CID 23631140) is 1-[(2S,3S,4R,5S,6S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]butane-2,3-dione.
What is the SMILES notation for 1-[(2S,3S,4R,5S,6S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]butane-2,3-dione?
The canonical SMILES for 1-[(2S,3S,4R,5S,6S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]butane-2,3-dione is CC(=O)C(=O)C[C@@H]1O[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 1-[(2S,3S,4R,5S,6S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]butane-2,3-dione?
The InChIKey is ZATVWBMKHDDYGU-XFASLETNSA-N. The full InChI is InChI=1S/C28H58O6Si3/c1-19(29)21(30)18-22-24(33-36(14,15)27(6,7)8)25(34-37(16,17)28(9,10)11)23(20(2)31-22)32-35(12,13)26(3,4)5/h20,22-25H,18H2,1-17H3/t20-,22-,23-,24-,25+/m0/s1.
What are the key properties of 1-[(2S,3S,4R,5S,6S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]butane-2,3-dione?
1-[(2S,3S,4R,5S,6S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]butane-2,3-dione has a molecular weight of 575.02 g/mol, XLogP of 7.49, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S,4R,5S,6S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]butane-2,3-dione is sourced from PubChem (CID 23631140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).