methyl 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]acetate

C29H54O9Si — CID 24862301

IUPACmethyl 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]acetate
SMILESCOC(=O)C[C@@H]1O[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2C[C@H]2C)C[C@H](O[C@@H]2OC[C@@H](OC)[C@H](OC)[C@H]2OC)[C@H]1C
InChIInChI=1S/C29H54O9Si/c1-17-12-20(17)23(38-39(10,11)29(3,4)5)14-19-13-21(18(2)22(36-19)15-25(30)32-7)37-28-27(34-9)26(33-8)24(31-6)16-35-28/h17-24,26-28H,12-16H2,1-11H3/t17-,18-,19+,20-,21+,22+,23+,24-,26+,27-,28+/m1/s1
InChIKeyYOBWNPCTIIXZBS-OCILTXTMSA-N
MW574.83 g/mol
LogP4.57
Rot. Bonds12

About methyl 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]acetate

methyl 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]acetate (PubChem CID 24862301) has the molecular formula C29H54O9Si and a molecular weight of 574.83 g/mol. Its IUPAC name is methyl 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]acetate.

Molecular Properties

Compound Namemethyl 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]acetate
PubChem CID24862301
Molecular FormulaC29H54O9Si
Molecular Weight574.83 g/mol
Exact Mass574.35
IUPAC Namemethyl 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]acetate
SMILESCOC(=O)C[C@@H]1O[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2C[C@H]2C)C[C@H](O[C@@H]2OC[C@@H](OC)[C@H](OC)[C@H]2OC)[C@H]1C
InChIInChI=1S/C29H54O9Si/c1-17-12-20(17)23(38-39(10,11)29(3,4)5)14-19-13-21(18(2)22(36-19)15-25(30)32-7)37-28-27(34-9)26(33-8)24(31-6)16-35-28/h17-24,26-28H,12-16H2,1-11H3/t17-,18-,19+,20-,21+,22+,23+,24-,26+,27-,28+/m1/s1
InChIKeyYOBWNPCTIIXZBS-OCILTXTMSA-N
XLogP4.57
TPSA90.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.83
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 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]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 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]acetate?
The IUPAC name of methyl 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]acetate (CID 24862301) is methyl 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]acetate.
What is the SMILES notation for methyl 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]acetate?
The canonical SMILES for methyl 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]acetate is COC(=O)C[C@@H]1O[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2C[C@H]2C)C[C@H](O[C@@H]2OC[C@@H](OC)[C@H](OC)[C@H]2OC)[C@H]1C.
What is the InChIKey of methyl 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]acetate?
The InChIKey is YOBWNPCTIIXZBS-OCILTXTMSA-N. The full InChI is InChI=1S/C29H54O9Si/c1-17-12-20(17)23(38-39(10,11)29(3,4)5)14-19-13-21(18(2)22(36-19)15-25(30)32-7)37-28-27(34-9)26(33-8)24(31-6)16-35-28/h17-24,26-28H,12-16H2,1-11H3/t17-,18-,19+,20-,21+,22+,23+,24-,26+,27-,28+/m1/s1.
What are the key properties of methyl 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]acetate?
methyl 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]acetate has a molecular weight of 574.83 g/mol, XLogP of 4.57, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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]acetate is sourced from PubChem (CID 24862301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).