methyl (2R,3S,4S,5R)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate

C30H54O10Si — CID 11410867

IUPACmethyl (2R,3S,4S,5R)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate
SMILESCOC(=O)[C@@H]1OC(O[Si](C)(C)C(C)(C)C(C)C)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C30H54O10Si/c1-17(2)30(12,13)41(15,16)40-23-21(39-26(34)29(9,10)11)19(38-25(33)28(6,7)8)18(20(36-23)22(31)35-14)37-24(32)27(3,4)5/h17-21,23H,1-16H3/t18-,19-,20+,21+,23?/m0/s1
InChIKeyNDHYUWIOXJZCFI-JZKMLYSCSA-N
MW602.84 g/mol
LogP5.42
Rot. Bonds8

About methyl (2R,3S,4S,5R)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate

methyl (2R,3S,4S,5R)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate (PubChem CID 11410867) has the molecular formula C30H54O10Si and a molecular weight of 602.84 g/mol. Its IUPAC name is methyl (2R,3S,4S,5R)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,4S,5R)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate
PubChem CID11410867
Molecular FormulaC30H54O10Si
Molecular Weight602.84 g/mol
Exact Mass602.35
IUPAC Namemethyl (2R,3S,4S,5R)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate
SMILESCOC(=O)[C@@H]1OC(O[Si](C)(C)C(C)(C)C(C)C)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C30H54O10Si/c1-17(2)30(12,13)41(15,16)40-23-21(39-26(34)29(9,10)11)19(38-25(33)28(6,7)8)18(20(36-23)22(31)35-14)37-24(32)27(3,4)5/h17-21,23H,1-16H3/t18-,19-,20+,21+,23?/m0/s1
InChIKeyNDHYUWIOXJZCFI-JZKMLYSCSA-N
XLogP5.42
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.84
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze methyl (2R,3S,4S,5R)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate with MolForge

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Related Compounds

methyl (2S,3S,4S,5R,6S)-3,4,5,6-tetrakis(2,2-dimethylpropanoyloxy)oxane-2-carboxylate
CID 11341774
D-(+)-Galacturonic acid, 5TMS derivative
CID 553415
Methyl glucuronide, TMS
CID 609395
methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-methylbutoxy)oxane-2-carboxylate
CID 102451497
[(2S,3R,6R)-6-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(tributylsilyloxymethyl)oxan-3-yl]methyl 2,2-dimethylpropanoate
CID 134884325
methyl 2,3,4-tri-O-(t-butyldimethylsilyl)-d-glucopyranuronate
CID 166001717
Glucuronic acid TMS
CID 22214290
beta-Galacturonic acid, TMS
CID 91747578
Butyl glucuronide, TMS
CID 91752365
Ethyl glucuronide, TMS
CID 91752368
Isobutyl glucuronide, TMS
CID 91752372
Isopentyl glucuronide, methyl ester, triacetate
CID 91752374

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4S,5R)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate?
The IUPAC name of methyl (2R,3S,4S,5R)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate (CID 11410867) is methyl (2R,3S,4S,5R)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate.
What is the SMILES notation for methyl (2R,3S,4S,5R)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate?
The canonical SMILES for methyl (2R,3S,4S,5R)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate is COC(=O)[C@@H]1OC(O[Si](C)(C)C(C)(C)C(C)C)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C.
What is the InChIKey of methyl (2R,3S,4S,5R)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate?
The InChIKey is NDHYUWIOXJZCFI-JZKMLYSCSA-N. The full InChI is InChI=1S/C30H54O10Si/c1-17(2)30(12,13)41(15,16)40-23-21(39-26(34)29(9,10)11)19(38-25(33)28(6,7)8)18(20(36-23)22(31)35-14)37-24(32)27(3,4)5/h17-21,23H,1-16H3/t18-,19-,20+,21+,23?/m0/s1.
What are the key properties of methyl (2R,3S,4S,5R)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate?
methyl (2R,3S,4S,5R)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate has a molecular weight of 602.84 g/mol, XLogP of 5.42, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,4S,5R)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate is sourced from PubChem (CID 11410867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).