methyl 2-[(2S,3S,4S,6S)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]-3-methyl-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]acetate

C28H52O9Si — CID 24862256

IUPACmethyl 2-[(2S,3S,4S,6S)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]-3-methyl-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]acetate
SMILESC=CC[C@H](C[C@@H]1C[C@H](O[C@@H]2OC[C@@H](OC)[C@H](OC)[C@H]2OC)[C@@H](C)[C@H](CC(=O)OC)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H52O9Si/c1-12-13-19(37-38(10,11)28(3,4)5)14-20-15-21(18(2)22(35-20)16-24(29)31-7)36-27-26(33-9)25(32-8)23(30-6)17-34-27/h12,18-23,25-27H,1,13-17H2,2-11H3/t18-,19-,20-,21+,22+,23-,25+,26-,27+/m1/s1
InChIKeySMYAXQXHHXCTMQ-YOVITONRSA-N
MW560.80 g/mol
LogP4.49
Rot. Bonds13

About methyl 2-[(2S,3S,4S,6S)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]-3-methyl-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]acetate

methyl 2-[(2S,3S,4S,6S)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]-3-methyl-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]acetate (PubChem CID 24862256) has the molecular formula C28H52O9Si and a molecular weight of 560.80 g/mol. Its IUPAC name is methyl 2-[(2S,3S,4S,6S)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]-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-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]-3-methyl-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]acetate
PubChem CID24862256
Molecular FormulaC28H52O9Si
Molecular Weight560.80 g/mol
Exact Mass560.34
IUPAC Namemethyl 2-[(2S,3S,4S,6S)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]-3-methyl-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]acetate
SMILESC=CC[C@H](C[C@@H]1C[C@H](O[C@@H]2OC[C@@H](OC)[C@H](OC)[C@H]2OC)[C@@H](C)[C@H](CC(=O)OC)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H52O9Si/c1-12-13-19(37-38(10,11)28(3,4)5)14-20-15-21(18(2)22(35-20)16-24(29)31-7)36-27-26(33-9)25(32-8)23(30-6)17-34-27/h12,18-23,25-27H,1,13-17H2,2-11H3/t18-,19-,20-,21+,22+,23-,25+,26-,27+/m1/s1
InChIKeySMYAXQXHHXCTMQ-YOVITONRSA-N
XLogP4.49
TPSA90.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.80
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 2-[(2S,3S,4S,6S)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]-3-methyl-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]acetate with MolForge

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Related Compounds

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
(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5S,6R)-2,2,5-trimethyl-6-[(2S)-pent-4-en-2-yl]-1,3-dioxan-4-yl]pentanoic acid
CID 44254187
ethyl 2-[(2R,5S)-5-[(1R,2R,3R)-1-(methoxymethoxy)-3-methyl-2-tri(propan-2-yl)silyloxypent-4-enyl]oxolan-2-yl]acetate
CID 102150065
(4S,5R)-4-[[(2R,3S,6R)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl]-3-methoxy-3-methyloxan-2-yl]methyl]-5-[(1R,2S)-1-(methoxymethoxy)-2-methylbut-3-enyl]oxolan-2-one
CID 134951435
(4S,5R)-5-[(1R,2S)-1-(methoxymethoxy)-2-methylbut-3-enyl]-4-[[(2R,3R,6R)-6-[(2S)-2-methoxypent-4-en-2-yl]-3-methyl-3-triethylsilyloxyoxan-2-yl]methyl]oxolan-2-one
CID 135025521
tert-butyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-[tri(propan-2-yl)silyloxymethyl]-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
CID 10582155
tert-butyl 2-[(2S,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-triethylsilyloxybutyl]-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
CID 10652690
[(2R,3R,5S)-5-[(2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-4-methyloxan-2-yl]-2-ethenyloxolan-3-yl] (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-7-oxoheptanoate
CID 11250744
prop-2-enyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-triethylsilyloxybutyl]-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
CID 11262392
methyl (2R,3S)-4-[(2R,4S,5S,6S)-6-[(3R)-3-hydroxy-2-methylhex-5-en-2-yl]-4,6-dimethoxy-5-triethylsilyloxyoxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate
CID 11330674
prop-2-enyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-oxobutyl]-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
CID 11387318
tert-butyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-oxobutyl]-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
CID 11444480

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,3S,4S,6S)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]-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-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]-3-methyl-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]acetate (CID 24862256) is methyl 2-[(2S,3S,4S,6S)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]-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-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]-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-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]-3-methyl-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]acetate is C=CC[C@H](C[C@@H]1C[C@H](O[C@@H]2OC[C@@H](OC)[C@H](OC)[C@H]2OC)[C@@H](C)[C@H](CC(=O)OC)O1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 2-[(2S,3S,4S,6S)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]-3-methyl-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]acetate?
The InChIKey is SMYAXQXHHXCTMQ-YOVITONRSA-N. The full InChI is InChI=1S/C28H52O9Si/c1-12-13-19(37-38(10,11)28(3,4)5)14-20-15-21(18(2)22(35-20)16-24(29)31-7)36-27-26(33-9)25(32-8)23(30-6)17-34-27/h12,18-23,25-27H,1,13-17H2,2-11H3/t18-,19-,20-,21+,22+,23-,25+,26-,27+/m1/s1.
What are the key properties of methyl 2-[(2S,3S,4S,6S)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]-3-methyl-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]acetate?
methyl 2-[(2S,3S,4S,6S)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]-3-methyl-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]acetate has a molecular weight of 560.80 g/mol, XLogP of 4.49, 13 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-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]-3-methyl-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]acetate is sourced from PubChem (CID 24862256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).