methyl (3S,4R)-4,5-dibenzoyloxy-3-[tert-butyl(dimethyl)silyl]oxy-6-hydroxyoxane-2-carboxylate

C27H34O9Si — CID 70948251

IUPACmethyl (3S,4R)-4,5-dibenzoyloxy-3-[tert-butyl(dimethyl)silyl]oxy-6-hydroxyoxane-2-carboxylate
SMILESCOC(=O)C1OC(O)C(OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H34O9Si/c1-27(2,3)37(5,6)36-20-19(33-23(28)17-13-9-7-10-14-17)21(26(31)35-22(20)25(30)32-4)34-24(29)18-15-11-8-12-16-18/h7-16,19-22,26,31H,1-6H3/t19-,20-,21?,22?,26?/m0/s1
InChIKeyIDVLXCWXEZISPF-ISYDYUEHSA-N
MW530.65 g/mol
LogP3.72
Rot. Bonds7

About methyl (3S,4R)-4,5-dibenzoyloxy-3-[tert-butyl(dimethyl)silyl]oxy-6-hydroxyoxane-2-carboxylate

methyl (3S,4R)-4,5-dibenzoyloxy-3-[tert-butyl(dimethyl)silyl]oxy-6-hydroxyoxane-2-carboxylate (PubChem CID 70948251) has the molecular formula C27H34O9Si and a molecular weight of 530.65 g/mol. Its IUPAC name is methyl (3S,4R)-4,5-dibenzoyloxy-3-[tert-butyl(dimethyl)silyl]oxy-6-hydroxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R)-4,5-dibenzoyloxy-3-[tert-butyl(dimethyl)silyl]oxy-6-hydroxyoxane-2-carboxylate
PubChem CID70948251
Molecular FormulaC27H34O9Si
Molecular Weight530.65 g/mol
Exact Mass530.20
IUPAC Namemethyl (3S,4R)-4,5-dibenzoyloxy-3-[tert-butyl(dimethyl)silyl]oxy-6-hydroxyoxane-2-carboxylate
SMILESCOC(=O)C1OC(O)C(OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H34O9Si/c1-27(2,3)37(5,6)36-20-19(33-23(28)17-13-9-7-10-14-17)21(26(31)35-22(20)25(30)32-4)34-24(29)18-15-11-8-12-16-18/h7-16,19-22,26,31H,1-6H3/t19-,20-,21?,22?,26?/m0/s1
InChIKeyIDVLXCWXEZISPF-ISYDYUEHSA-N
XLogP3.72
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.65
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (3S,4R)-4,5-dibenzoyloxy-3-[tert-butyl(dimethyl)silyl]oxy-6-hydroxyoxane-2-carboxylate with MolForge

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Related Compounds

methyl (2S,3R,4S,5R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-hydroxyoxane-2-carboxylate
CID 166001717
[(4aR,6S,7R,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 101266961
methyl (3S,4S,6R)-3-[[(6S,8R,8aR)-8-[(2R,4R,5S)-3,4-dibenzoyloxy-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyloxan-2-yl]oxy-2,7-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[[(6S,8R,8aR)-2,6,7-trimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-dibenzoyloxyoxane-2-carboxylate
CID 89083449
[(2R,3R,4R,5R)-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2-methyloxan-3-yl] benzoate
CID 67152952
methyl (2S,3S,4R,5R,6R)-3,4-dibenzoyloxy-5-hydroxy-6-methoxyoxane-2-carboxylate
CID 10455350
methyl (2R,3S,4S,5R)-5-benzoyloxy-3-(2-chloroacetyl)oxy-6-hydroxy-4-phenylmethoxyoxane-2-carboxylate
CID 10906936
[(2S,3R,4R,5S)-4,5-dibenzoyloxy-6-hydroxy-2-methyloxan-3-yl] benzoate
CID 51066637
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-hydroxy-2-methyloxan-3-yl] benzoate
CID 23241913
[(2R,3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-iodo-6-methoxy-2-methyloxan-3-yl] benzoate
CID 11214317
methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxane-2-carboxylate
CID 102010345
methyl (3S,6S)-3,4,5-tribenzoyloxy-6-ethylsulfanyloxane-2-carboxylate
CID 131700496
[(1R,3S,5S,6S,7R,8R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-9-methylsulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
CID 10994547

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-4,5-dibenzoyloxy-3-[tert-butyl(dimethyl)silyl]oxy-6-hydroxyoxane-2-carboxylate?
The IUPAC name of methyl (3S,4R)-4,5-dibenzoyloxy-3-[tert-butyl(dimethyl)silyl]oxy-6-hydroxyoxane-2-carboxylate (CID 70948251) is methyl (3S,4R)-4,5-dibenzoyloxy-3-[tert-butyl(dimethyl)silyl]oxy-6-hydroxyoxane-2-carboxylate.
What is the SMILES notation for methyl (3S,4R)-4,5-dibenzoyloxy-3-[tert-butyl(dimethyl)silyl]oxy-6-hydroxyoxane-2-carboxylate?
The canonical SMILES for methyl (3S,4R)-4,5-dibenzoyloxy-3-[tert-butyl(dimethyl)silyl]oxy-6-hydroxyoxane-2-carboxylate is COC(=O)C1OC(O)C(OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (3S,4R)-4,5-dibenzoyloxy-3-[tert-butyl(dimethyl)silyl]oxy-6-hydroxyoxane-2-carboxylate?
The InChIKey is IDVLXCWXEZISPF-ISYDYUEHSA-N. The full InChI is InChI=1S/C27H34O9Si/c1-27(2,3)37(5,6)36-20-19(33-23(28)17-13-9-7-10-14-17)21(26(31)35-22(20)25(30)32-4)34-24(29)18-15-11-8-12-16-18/h7-16,19-22,26,31H,1-6H3/t19-,20-,21?,22?,26?/m0/s1.
What are the key properties of methyl (3S,4R)-4,5-dibenzoyloxy-3-[tert-butyl(dimethyl)silyl]oxy-6-hydroxyoxane-2-carboxylate?
methyl (3S,4R)-4,5-dibenzoyloxy-3-[tert-butyl(dimethyl)silyl]oxy-6-hydroxyoxane-2-carboxylate has a molecular weight of 530.65 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-4,5-dibenzoyloxy-3-[tert-butyl(dimethyl)silyl]oxy-6-hydroxyoxane-2-carboxylate is sourced from PubChem (CID 70948251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).