methyl 2-[(2S,3R,4R,5S,6S)-2-acetyl-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]acetate

C29H60O7Si3 — CID 23631142

IUPACmethyl 2-[(2S,3R,4R,5S,6S)-2-acetyl-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]acetate
SMILESCOC(=O)C[C@]1(C(C)=O)O[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/C29H60O7Si3/c1-20-23(34-37(13,14)26(3,4)5)24(35-38(15,16)27(6,7)8)25(36-39(17,18)28(9,10)11)29(33-20,21(2)30)19-22(31)32-12/h20,23-25H,19H2,1-18H3/t20-,23-,24+,25+,29+/m0/s1
InChIKeyBNWYHBVGLMBFRH-PIZXFEGRSA-N
MW605.05 g/mol
LogP7.47
Rot. Bonds9

About methyl 2-[(2S,3R,4R,5S,6S)-2-acetyl-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]acetate

methyl 2-[(2S,3R,4R,5S,6S)-2-acetyl-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]acetate (PubChem CID 23631142) has the molecular formula C29H60O7Si3 and a molecular weight of 605.05 g/mol. Its IUPAC name is methyl 2-[(2S,3R,4R,5S,6S)-2-acetyl-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,3R,4R,5S,6S)-2-acetyl-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]acetate
PubChem CID23631142
Molecular FormulaC29H60O7Si3
Molecular Weight605.05 g/mol
Exact Mass604.36
IUPAC Namemethyl 2-[(2S,3R,4R,5S,6S)-2-acetyl-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]acetate
SMILESCOC(=O)C[C@]1(C(C)=O)O[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/C29H60O7Si3/c1-20-23(34-37(13,14)26(3,4)5)24(35-38(15,16)27(6,7)8)25(36-39(17,18)28(9,10)11)29(33-20,21(2)30)19-22(31)32-12/h20,23-25H,19H2,1-18H3/t20-,23-,24+,25+,29+/m0/s1
InChIKeyBNWYHBVGLMBFRH-PIZXFEGRSA-N
XLogP7.47
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.05
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

(5S)-5-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-5-methyloxolan-2-one
CID 11013732
methyl 2-[(2S,4S,5S,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-formyloxan-2-yl]acetate
CID 11316799
methyl (2S)-2-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-(2-oxobutyl)oxan-2-yl]-2-methoxyacetate
CID 25170448
ethyl (1R,2R,5R,6R,7R,8R)-1,5-dimethyl-10-oxo-7-triethylsilyloxy-11-oxatricyclo[6.2.1.02,6]undecane-8-carboxylate
CID 46900163
methyl (2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-dodecyl-3-oxooxolane-2-carboxylate
CID 135020846
dimethyl (2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-dodecyl-3-hydroxyoxolane-2,3-dicarboxylate
CID 135020847
1-[(2R,5R,6R)-5-methyl-5-triethylsilyloxy-6-[2-tri(propan-2-yl)silyloxyethyl]oxan-2-yl]ethanone
CID 135025581
Dimethyl 2-[tert-butyl(dimethyl)silyl]oxy-3-oxo-2-(3-triethylsilyloxybutyl)butanedioate
CID 155931918
dimethyl (4R,5R)-2,2-dimethyl-4-(3-triethylsilyloxybutyl)-1,3-dioxolane-4,5-dicarboxylate
CID 155932018
methyl (2S,3S,4R,5S,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methoxy-4,6-dimethyl-7-oxoheptanoate
CID 10027982
[4-[Tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)oxan-3-yl] acetate
CID 59917219
[4-Acetyl-2-[[ethyl-di(propan-2-yl)silyl]oxymethyl]-6-methyl-5-(4-methyl-2,5-dioxooxolan-3-yl)oxan-3-yl] acetate
CID 59917220

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,3R,4R,5S,6S)-2-acetyl-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]acetate?
The IUPAC name of methyl 2-[(2S,3R,4R,5S,6S)-2-acetyl-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]acetate (CID 23631142) is methyl 2-[(2S,3R,4R,5S,6S)-2-acetyl-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,3R,4R,5S,6S)-2-acetyl-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S,3R,4R,5S,6S)-2-acetyl-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]acetate is COC(=O)C[C@]1(C(C)=O)O[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 methyl 2-[(2S,3R,4R,5S,6S)-2-acetyl-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]acetate?
The InChIKey is BNWYHBVGLMBFRH-PIZXFEGRSA-N. The full InChI is InChI=1S/C29H60O7Si3/c1-20-23(34-37(13,14)26(3,4)5)24(35-38(15,16)27(6,7)8)25(36-39(17,18)28(9,10)11)29(33-20,21(2)30)19-22(31)32-12/h20,23-25H,19H2,1-18H3/t20-,23-,24+,25+,29+/m0/s1.
What are the key properties of methyl 2-[(2S,3R,4R,5S,6S)-2-acetyl-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]acetate?
methyl 2-[(2S,3R,4R,5S,6S)-2-acetyl-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]acetate has a molecular weight of 605.05 g/mol, XLogP of 7.47, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,3R,4R,5S,6S)-2-acetyl-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]acetate is sourced from PubChem (CID 23631142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).