[(2S,3R,4R,5R)-2-acetyloxy-4-[(2S,3S,4R,5R,6S)-5-acetyloxy-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] benzoate

C42H54O12Si — CID 10985605

IUPAC[(2S,3R,4R,5R)-2-acetyloxy-4-[(2S,3S,4R,5R,6S)-5-acetyloxy-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] benzoate
SMILESCC(=O)O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C42H54O12Si/c1-27-34(50-28(2)43)36(46-24-30-18-12-9-13-19-30)37(47-25-31-20-14-10-15-21-31)40(49-27)54-35-33(26-48-55(7,8)42(4,5)6)52-41(51-29(3)44)38(35)53-39(45)32-22-16-11-17-23-32/h9-23,27,33-38,40-41H,24-26H2,1-8H3/t27-,33+,34+,35+,36+,37-,38+,40-,41+/m0/s1
InChIKeyDNOPJWOHSRAEMX-CIZWGPJCSA-N
MW778.97 g/mol
LogP6.75
Rot. Bonds15

About [(2S,3R,4R,5R)-2-acetyloxy-4-[(2S,3S,4R,5R,6S)-5-acetyloxy-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] benzoate

[(2S,3R,4R,5R)-2-acetyloxy-4-[(2S,3S,4R,5R,6S)-5-acetyloxy-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] benzoate (PubChem CID 10985605) has the molecular formula C42H54O12Si and a molecular weight of 778.97 g/mol. Its IUPAC name is [(2S,3R,4R,5R)-2-acetyloxy-4-[(2S,3S,4R,5R,6S)-5-acetyloxy-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3R,4R,5R)-2-acetyloxy-4-[(2S,3S,4R,5R,6S)-5-acetyloxy-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] benzoate
PubChem CID10985605
Molecular FormulaC42H54O12Si
Molecular Weight778.97 g/mol
Exact Mass778.34
IUPAC Name[(2S,3R,4R,5R)-2-acetyloxy-4-[(2S,3S,4R,5R,6S)-5-acetyloxy-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] benzoate
SMILESCC(=O)O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C42H54O12Si/c1-27-34(50-28(2)43)36(46-24-30-18-12-9-13-19-30)37(47-25-31-20-14-10-15-21-31)40(49-27)54-35-33(26-48-55(7,8)42(4,5)6)52-41(51-29(3)44)38(35)53-39(45)32-22-16-11-17-23-32/h9-23,27,33-38,40-41H,24-26H2,1-8H3/t27-,33+,34+,35+,36+,37-,38+,40-,41+/m0/s1
InChIKeyDNOPJWOHSRAEMX-CIZWGPJCSA-N
XLogP6.75
TPSA134.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500778.97
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2S,3R,4R,5R)-2-acetyloxy-4-[(2S,3S,4R,5R,6S)-5-acetyloxy-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] benzoate with MolForge

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Related Compounds

[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]-2-methyl-5-[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 21020176
[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-methyl-5-[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 21020179
[3-[3-acetyloxy-6-methyl-5-phenylmethoxy-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-methoxy-6-methyl-5-phenylmethoxyoxan-4-yl] benzoate
CID 162883297
[4,5-dibenzoyloxy-6-methyl-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 21020160
[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R)-4,5-diacetyloxy-2-(phenylmethoxymethyl)oxolan-3-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 57325944
[(2S,4S,5S)-2-[(2S,4S,5S)-2,6-dimethyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2R,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 89022068
[4-benzoyloxy-2-methyl-6-phenylmethoxy-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 162959437
[(2S,5S)-5-acetyloxy-6-methyl-4-[(2S,5S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
CID 134972498
[(2S,3R,4S,5R,6R)-4-[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-methyl-3-phenylmethoxyoxan-2-yl]oxy-5-hydroxy-2-methoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 102394562
[(2S,3R,4R,5S,6S)-4-[(2R,3R,4S,5S,6R)-5-acetyloxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-(4-methoxyphenoxy)-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate
CID 170858234
[(3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 100950354
[(2R,3S,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5R,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxyoxan-3-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 171123674

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R)-2-acetyloxy-4-[(2S,3S,4R,5R,6S)-5-acetyloxy-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] benzoate?
The IUPAC name of [(2S,3R,4R,5R)-2-acetyloxy-4-[(2S,3S,4R,5R,6S)-5-acetyloxy-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] benzoate (CID 10985605) is [(2S,3R,4R,5R)-2-acetyloxy-4-[(2S,3S,4R,5R,6S)-5-acetyloxy-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] benzoate.
What is the SMILES notation for [(2S,3R,4R,5R)-2-acetyloxy-4-[(2S,3S,4R,5R,6S)-5-acetyloxy-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] benzoate?
The canonical SMILES for [(2S,3R,4R,5R)-2-acetyloxy-4-[(2S,3S,4R,5R,6S)-5-acetyloxy-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] benzoate is CC(=O)O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2S,3R,4R,5R)-2-acetyloxy-4-[(2S,3S,4R,5R,6S)-5-acetyloxy-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] benzoate?
The InChIKey is DNOPJWOHSRAEMX-CIZWGPJCSA-N. The full InChI is InChI=1S/C42H54O12Si/c1-27-34(50-28(2)43)36(46-24-30-18-12-9-13-19-30)37(47-25-31-20-14-10-15-21-31)40(49-27)54-35-33(26-48-55(7,8)42(4,5)6)52-41(51-29(3)44)38(35)53-39(45)32-22-16-11-17-23-32/h9-23,27,33-38,40-41H,24-26H2,1-8H3/t27-,33+,34+,35+,36+,37-,38+,40-,41+/m0/s1.
What are the key properties of [(2S,3R,4R,5R)-2-acetyloxy-4-[(2S,3S,4R,5R,6S)-5-acetyloxy-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] benzoate?
[(2S,3R,4R,5R)-2-acetyloxy-4-[(2S,3S,4R,5R,6S)-5-acetyloxy-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] benzoate has a molecular weight of 778.97 g/mol, XLogP of 6.75, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R)-2-acetyloxy-4-[(2S,3S,4R,5R,6S)-5-acetyloxy-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] benzoate is sourced from PubChem (CID 10985605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).