methyl 2-[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-3-[(2R,3S,6S)-6-[(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]-3-methyloxan-2-yl]-2-hydroxypropyl]oxan-2-yl]acetate

C30H56O9Si — CID 101216701

IUPACmethyl 2-[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-3-[(2R,3S,6S)-6-[(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]-3-methyloxan-2-yl]-2-hydroxypropyl]oxan-2-yl]acetate
SMILESCOC(=O)C[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H](C[C@H](O)C[C@H]2O[C@H](C[C@@H](O)[C@H]3COC(C)(C)O3)CC[C@@H]2C)O1
InChIInChI=1S/C30H56O9Si/c1-19-10-11-21(16-25(32)27-18-35-30(5,6)38-27)37-26(19)13-20(31)12-22-14-24(39-40(8,9)29(2,3)4)15-23(36-22)17-28(33)34-7/h19-27,31-32H,10-18H2,1-9H3/t19-,20-,21-,22+,23+,24+,25+,26+,27+/m0/s1
InChIKeyZHHHGHBKGXSQPZ-PWRNOJCPSA-N
MW588.86 g/mol
LogP4.71
Rot. Bonds11

About methyl 2-[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-3-[(2R,3S,6S)-6-[(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]-3-methyloxan-2-yl]-2-hydroxypropyl]oxan-2-yl]acetate

methyl 2-[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-3-[(2R,3S,6S)-6-[(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]-3-methyloxan-2-yl]-2-hydroxypropyl]oxan-2-yl]acetate (PubChem CID 101216701) has the molecular formula C30H56O9Si and a molecular weight of 588.86 g/mol. Its IUPAC name is methyl 2-[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-3-[(2R,3S,6S)-6-[(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]-3-methyloxan-2-yl]-2-hydroxypropyl]oxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-3-[(2R,3S,6S)-6-[(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]-3-methyloxan-2-yl]-2-hydroxypropyl]oxan-2-yl]acetate
PubChem CID101216701
Molecular FormulaC30H56O9Si
Molecular Weight588.86 g/mol
Exact Mass588.37
IUPAC Namemethyl 2-[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-3-[(2R,3S,6S)-6-[(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]-3-methyloxan-2-yl]-2-hydroxypropyl]oxan-2-yl]acetate
SMILESCOC(=O)C[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H](C[C@H](O)C[C@H]2O[C@H](C[C@@H](O)[C@H]3COC(C)(C)O3)CC[C@@H]2C)O1
InChIInChI=1S/C30H56O9Si/c1-19-10-11-21(16-25(32)27-18-35-30(5,6)38-27)37-26(19)13-20(31)12-22-14-24(39-40(8,9)29(2,3)4)15-23(36-22)17-28(33)34-7/h19-27,31-32H,10-18H2,1-9H3/t19-,20-,21-,22+,23+,24+,25+,26+,27+/m0/s1
InChIKeyZHHHGHBKGXSQPZ-PWRNOJCPSA-N
XLogP4.71
TPSA112.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.86
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 2-[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-3-[(2R,3S,6S)-6-[(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]-3-methyloxan-2-yl]-2-hydroxypropyl]oxan-2-yl]acetate with MolForge

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Related Compounds

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CID 441145
Laidlomycin
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CID 91790
(3S,4R)-4-[(2R,5S,7R,8S)-2-[(5R)-5-ethyl-5-[(3R)-5-[(3R,5S,6S)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid
CID 45488883
(2R,3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid
CID 12912916
(2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5R)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-(acetyloxymethyl)-6-hydroxy-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-(hydroxymethyl)oxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid
CID 168273963
(2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-7-hydroxy-2-[(2R,5R)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-(hydroxymethyl)oxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid
CID 168284006
(2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5R)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-(decanoyloxymethyl)-6-hydroxy-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-(hydroxymethyl)oxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid
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CID 4243
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CID 12912923
Monensin-CASMI2016 Category 1-Challenge 19
CID 28263

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-3-[(2R,3S,6S)-6-[(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]-3-methyloxan-2-yl]-2-hydroxypropyl]oxan-2-yl]acetate?
The IUPAC name of methyl 2-[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-3-[(2R,3S,6S)-6-[(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]-3-methyloxan-2-yl]-2-hydroxypropyl]oxan-2-yl]acetate (CID 101216701) is methyl 2-[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-3-[(2R,3S,6S)-6-[(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]-3-methyloxan-2-yl]-2-hydroxypropyl]oxan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-3-[(2R,3S,6S)-6-[(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]-3-methyloxan-2-yl]-2-hydroxypropyl]oxan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-3-[(2R,3S,6S)-6-[(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]-3-methyloxan-2-yl]-2-hydroxypropyl]oxan-2-yl]acetate is COC(=O)C[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H](C[C@H](O)C[C@H]2O[C@H](C[C@@H](O)[C@H]3COC(C)(C)O3)CC[C@@H]2C)O1.
What is the InChIKey of methyl 2-[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-3-[(2R,3S,6S)-6-[(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]-3-methyloxan-2-yl]-2-hydroxypropyl]oxan-2-yl]acetate?
The InChIKey is ZHHHGHBKGXSQPZ-PWRNOJCPSA-N. The full InChI is InChI=1S/C30H56O9Si/c1-19-10-11-21(16-25(32)27-18-35-30(5,6)38-27)37-26(19)13-20(31)12-22-14-24(39-40(8,9)29(2,3)4)15-23(36-22)17-28(33)34-7/h19-27,31-32H,10-18H2,1-9H3/t19-,20-,21-,22+,23+,24+,25+,26+,27+/m0/s1.
What are the key properties of methyl 2-[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-3-[(2R,3S,6S)-6-[(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]-3-methyloxan-2-yl]-2-hydroxypropyl]oxan-2-yl]acetate?
methyl 2-[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-3-[(2R,3S,6S)-6-[(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]-3-methyloxan-2-yl]-2-hydroxypropyl]oxan-2-yl]acetate has a molecular weight of 588.86 g/mol, XLogP of 4.71, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-3-[(2R,3S,6S)-6-[(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]-3-methyloxan-2-yl]-2-hydroxypropyl]oxan-2-yl]acetate is sourced from PubChem (CID 101216701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).