methyl 2-[(2R,3S,4S,5R,6R)-6-[(1S,2S,4S,5S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2-dihydroxy-4-methoxyheptyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5-dimethyloxan-2-yl]acetate

C36H76O10Si3 — CID 102088963

IUPACmethyl 2-[(2R,3S,4S,5R,6R)-6-[(1S,2S,4S,5S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2-dihydroxy-4-methoxyheptyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5-dimethyloxan-2-yl]acetate
SMILESCOC(=O)C[C@H]1O[C@@](O)([C@@H](O)[C@@H](O)C[C@H](OC)[C@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C
InChIInChI=1S/C36H76O10Si3/c1-24-28(23-30(38)42-13)44-36(40,25(2)31(24)46-49(18,19)35(9,10)11)32(39)26(37)22-29(41-12)27(45-48(16,17)34(6,7)8)20-21-43-47(14,15)33(3,4)5/h24-29,31-32,37,39-40H,20-23H2,1-19H3/t24-,25+,26-,27-,28+,29-,31-,32-,36+/m0/s1
InChIKeyZHQSZAWCAKQOCL-MHMGIDRSSA-N
MW753.25 g/mol
LogP7.23
Rot. Bonds16

About methyl 2-[(2R,3S,4S,5R,6R)-6-[(1S,2S,4S,5S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2-dihydroxy-4-methoxyheptyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5-dimethyloxan-2-yl]acetate

methyl 2-[(2R,3S,4S,5R,6R)-6-[(1S,2S,4S,5S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2-dihydroxy-4-methoxyheptyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5-dimethyloxan-2-yl]acetate (PubChem CID 102088963) has the molecular formula C36H76O10Si3 and a molecular weight of 753.25 g/mol. Its IUPAC name is methyl 2-[(2R,3S,4S,5R,6R)-6-[(1S,2S,4S,5S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2-dihydroxy-4-methoxyheptyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5-dimethyloxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,3S,4S,5R,6R)-6-[(1S,2S,4S,5S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2-dihydroxy-4-methoxyheptyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5-dimethyloxan-2-yl]acetate
PubChem CID102088963
Molecular FormulaC36H76O10Si3
Molecular Weight753.25 g/mol
Exact Mass752.47
IUPAC Namemethyl 2-[(2R,3S,4S,5R,6R)-6-[(1S,2S,4S,5S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2-dihydroxy-4-methoxyheptyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5-dimethyloxan-2-yl]acetate
SMILESCOC(=O)C[C@H]1O[C@@](O)([C@@H](O)[C@@H](O)C[C@H](OC)[C@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C
InChIInChI=1S/C36H76O10Si3/c1-24-28(23-30(38)42-13)44-36(40,25(2)31(24)46-49(18,19)35(9,10)11)32(39)26(37)22-29(41-12)27(45-48(16,17)34(6,7)8)20-21-43-47(14,15)33(3,4)5/h24-29,31-32,37,39-40H,20-23H2,1-19H3/t24-,25+,26-,27-,28+,29-,31-,32-,36+/m0/s1
InChIKeyZHQSZAWCAKQOCL-MHMGIDRSSA-N
XLogP7.23
TPSA133.14 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.25
LogP ≤ 57.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 2-[(2R,3S,4S,5R,6R)-6-[(1S,2S,4S,5S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2-dihydroxy-4-methoxyheptyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5-dimethyloxan-2-yl]acetate with MolForge

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Related Compounds

6-O-[(2r,3r)-3-Hydroxy-2-Tetradecyldocosanoyl]-Alpha-L-Idopyranose
CID 122235236
[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R,3R)-3-hydroxy-2-tetradecyloctadecanoate
CID 172639001
glucose 6-monomycolate (C36)
CID 122235237
Sucrose palmitate stearate
CID 129632516
Methyl 2-glucopyranosyl succinate
CID 129739949
6-deoxy-D-glucos-6-yl corynomycolate
CID 71581009
[(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R,3R)-3-hydroxy-2-octyldopentacontanoate
CID 448922
2-[(4R,6R)-6-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-6-[[(2R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-methoxycarbonyl-6-(2-methoxy-2-oxoethyl)oxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
CID 10629380
ethyl (2S)-2-[(2S,4R,6R)-6-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-hydroxy-4-tri(propan-2-yl)silyloxyoxan-2-yl]propanoate
CID 11353518
ethyl (2R)-2-[(2S,4R,6R)-6-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-hydroxy-4-tri(propan-2-yl)silyloxyoxan-2-yl]propanoate
CID 11753319
methyl (2S,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-[[(4S,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6R)-6-(2-methoxy-2-oxoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-6-methoxyoxane-3-carboxylate
CID 13995303
2-[(2S,3S,4S,6S)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,2R)-2-methylcyclopropyl]ethyl]-3-methyl-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]acetic acid
CID 24862302

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,3S,4S,5R,6R)-6-[(1S,2S,4S,5S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2-dihydroxy-4-methoxyheptyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5-dimethyloxan-2-yl]acetate?
The IUPAC name of methyl 2-[(2R,3S,4S,5R,6R)-6-[(1S,2S,4S,5S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2-dihydroxy-4-methoxyheptyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5-dimethyloxan-2-yl]acetate (CID 102088963) is methyl 2-[(2R,3S,4S,5R,6R)-6-[(1S,2S,4S,5S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2-dihydroxy-4-methoxyheptyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5-dimethyloxan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,3S,4S,5R,6R)-6-[(1S,2S,4S,5S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2-dihydroxy-4-methoxyheptyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5-dimethyloxan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R,3S,4S,5R,6R)-6-[(1S,2S,4S,5S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2-dihydroxy-4-methoxyheptyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5-dimethyloxan-2-yl]acetate is COC(=O)C[C@H]1O[C@@](O)([C@@H](O)[C@@H](O)C[C@H](OC)[C@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C.
What is the InChIKey of methyl 2-[(2R,3S,4S,5R,6R)-6-[(1S,2S,4S,5S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2-dihydroxy-4-methoxyheptyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5-dimethyloxan-2-yl]acetate?
The InChIKey is ZHQSZAWCAKQOCL-MHMGIDRSSA-N. The full InChI is InChI=1S/C36H76O10Si3/c1-24-28(23-30(38)42-13)44-36(40,25(2)31(24)46-49(18,19)35(9,10)11)32(39)26(37)22-29(41-12)27(45-48(16,17)34(6,7)8)20-21-43-47(14,15)33(3,4)5/h24-29,31-32,37,39-40H,20-23H2,1-19H3/t24-,25+,26-,27-,28+,29-,31-,32-,36+/m0/s1.
What are the key properties of methyl 2-[(2R,3S,4S,5R,6R)-6-[(1S,2S,4S,5S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2-dihydroxy-4-methoxyheptyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5-dimethyloxan-2-yl]acetate?
methyl 2-[(2R,3S,4S,5R,6R)-6-[(1S,2S,4S,5S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2-dihydroxy-4-methoxyheptyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5-dimethyloxan-2-yl]acetate has a molecular weight of 753.25 g/mol, XLogP of 7.23, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,3S,4S,5R,6R)-6-[(1S,2S,4S,5S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2-dihydroxy-4-methoxyheptyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5-dimethyloxan-2-yl]acetate is sourced from PubChem (CID 102088963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).