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

C28H52O9Si — CID 24862302

IUPAC2-[(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
SMILESCO[C@@H]1[C@@H](OC)[C@H](O[C@H]2C[C@@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3C[C@H]3C)O[C@@H](CC(=O)O)[C@@H]2C)OC[C@H]1OC
InChIInChI=1S/C28H52O9Si/c1-16-11-19(16)22(37-38(9,10)28(3,4)5)13-18-12-20(17(2)21(35-18)14-24(29)30)36-27-26(33-8)25(32-7)23(31-6)15-34-27/h16-23,25-27H,11-15H2,1-10H3,(H,29,30)/t16-,17-,18+,19-,20+,21+,22+,23-,25+,26-,27+/m1/s1
InChIKeyOYPLDHPDXNJNHS-AMKAGXHNSA-N
MW560.80 g/mol
LogP4.48
Rot. Bonds12

About 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

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 (PubChem CID 24862302) has the molecular formula C28H52O9Si and a molecular weight of 560.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID24862302
Molecular FormulaC28H52O9Si
Molecular Weight560.80 g/mol
Exact Mass560.34
IUPAC Name2-[(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
SMILESCO[C@@H]1[C@@H](OC)[C@H](O[C@H]2C[C@@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3C[C@H]3C)O[C@@H](CC(=O)O)[C@@H]2C)OC[C@H]1OC
InChIInChI=1S/C28H52O9Si/c1-16-11-19(16)22(37-38(9,10)28(3,4)5)13-18-12-20(17(2)21(35-18)14-24(29)30)36-27-26(33-8)25(32-7)23(31-6)15-34-27/h16-23,25-27H,11-15H2,1-10H3,(H,29,30)/t16-,17-,18+,19-,20+,21+,22+,23-,25+,26-,27+/m1/s1
InChIKeyOYPLDHPDXNJNHS-AMKAGXHNSA-N
XLogP4.48
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.80
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-[1-hydroxy-18-[2-(18-methylhexatriacontyl)cyclopropyl]octadecyl]hexacosanoate
CID 101347591
6-O-[(2S)-2-{(1S)-18-[(1R,2R)-2-hexylcyclopropyl]-1-hydroxyoctadecyl}tricosanoyl]-alpha-D-glucopyranosyl alpha-D-glucopyranoside
CID 156587301
Trehalose-cis-methoxy-mono-mycolate
CID 74413583
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (2S,3S)-20-[(1R,2R)-2-hexylcyclopropyl]-3-hydroxy-2-tetradecylicosanoate
CID 156587947
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (2S)-2-[(1S)-18-[(1R,2R)-2-ethylcyclopropyl]-1-hydroxyoctadecyl]tricosanoate
CID 156587948
[(1S,3R,4S,5S,6R,8S,10S,11S,12R,13S,14R)-13-[(2R,4R,5R,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,8-dihydroxy-3-[(2R,3R)-3-hydroxybutan-2-yl]-11-[(2S,3R,4S,6R)-4-methoxy-3,6-dimethyloxan-2-yl]oxy-4,6,8,10,12-pentamethyl-7-oxo-2-oxabicyclo[12.1.0]pentadecan-5-yl] acetate
CID 176525427
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-[(1R)-1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl]hexacosanoate
CID 90657560
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
(3S,4S,6S,8R,10S)-3-[tert-butyl(dimethyl)silyl]oxy-4,6,8,10-tetramethyl-11-(oxan-2-yloxy)undecanoic acid
CID 11248466
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
(1S,2R,4R,5R,9S,10R,13R,14R,15R,19S,20S)-13-ethyl-4,14-dihydroxy-2,4,7,7,10,14,17,17,19,20-decamethyl-6,8,12,16,18-pentaoxatricyclo[13.3.1.15,9]icosan-11-one
CID 14432448
methyl 2-[(2R,4S,6S)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,2R)-2-methylcyclopropyl]ethyl]-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]acetate
CID 24862450

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO[C@@H]1[C@@H](OC)[C@H](O[C@H]2C[C@@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3C[C@H]3C)O[C@@H](CC(=O)O)[C@@H]2C)OC[C@H]1OC.
What is the InChIKey of 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?
The InChIKey is OYPLDHPDXNJNHS-AMKAGXHNSA-N. The full InChI is InChI=1S/C28H52O9Si/c1-16-11-19(16)22(37-38(9,10)28(3,4)5)13-18-12-20(17(2)21(35-18)14-24(29)30)36-27-26(33-8)25(32-7)23(31-6)15-34-27/h16-23,25-27H,11-15H2,1-10H3,(H,29,30)/t16-,17-,18+,19-,20+,21+,22+,23-,25+,26-,27+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 560.80 g/mol, XLogP of 4.48, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 24862302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).