[(1R)-4-[(2S,3S,4S,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-1-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-2,3-dioxobutyl] benzoate

C55H74O11Si2 — CID 102252966

IUPAC[(1R)-4-[(2S,3S,4S,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-1-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-2,3-dioxobutyl] benzoate
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@H]1CC(=O)C(=O)[C@H](OC(=O)c1ccccc1)[C@H]1OCCC[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C55H74O11Si2/c1-54(2,3)67(7,8)65-44-32-23-33-60-48(44)51(64-53(58)42-30-21-14-22-31-42)47(57)43(56)34-45-50(66-68(9,10)55(4,5)6)52(62-37-41-28-19-13-20-29-41)49(61-36-40-26-17-12-18-27-40)46(63-45)38-59-35-39-24-15-11-16-25-39/h11-22,24-31,44-46,48-52H,23,32-38H2,1-10H3/t44-,45-,46+,48-,49+,50-,51-,52-/m0/s1
InChIKeyWIQWYGCSGTUFSK-HYEXPMNSSA-N
MW967.36 g/mol
LogP10.86
Rot. Bonds21

About [(1R)-4-[(2S,3S,4S,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-1-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-2,3-dioxobutyl] benzoate

[(1R)-4-[(2S,3S,4S,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-1-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-2,3-dioxobutyl] benzoate (PubChem CID 102252966) has the molecular formula C55H74O11Si2 and a molecular weight of 967.36 g/mol. Its IUPAC name is [(1R)-4-[(2S,3S,4S,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-1-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-2,3-dioxobutyl] benzoate.

Molecular Properties

Compound Name[(1R)-4-[(2S,3S,4S,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-1-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-2,3-dioxobutyl] benzoate
PubChem CID102252966
Molecular FormulaC55H74O11Si2
Molecular Weight967.36 g/mol
Exact Mass966.48
IUPAC Name[(1R)-4-[(2S,3S,4S,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-1-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-2,3-dioxobutyl] benzoate
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@H]1CC(=O)C(=O)[C@H](OC(=O)c1ccccc1)[C@H]1OCCC[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C55H74O11Si2/c1-54(2,3)67(7,8)65-44-32-23-33-60-48(44)51(64-53(58)42-30-21-14-22-31-42)47(57)43(56)34-45-50(66-68(9,10)55(4,5)6)52(62-37-41-28-19-13-20-29-41)49(61-36-40-26-17-12-18-27-40)46(63-45)38-59-35-39-24-15-11-16-25-39/h11-22,24-31,44-46,48-52H,23,32-38H2,1-10H3/t44-,45-,46+,48-,49+,50-,51-,52-/m0/s1
InChIKeyWIQWYGCSGTUFSK-HYEXPMNSSA-N
XLogP10.86
TPSA125.05 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500967.36
LogP ≤ 510.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [(1R)-4-[(2S,3S,4S,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-1-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-2,3-dioxobutyl] benzoate with MolForge

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Related Compounds

[(2R,3R,4R,5R,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 132937829
(3S)-3-bromo-1-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-4-phenylmethoxybutan-2-one
CID 100947243
tert-butyl-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-dimethylsilane
CID 132937828
(2R,3R,4S,4aS,6R,7S,8aS)-6-[(4S,5R)-5-[[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-7-ol
CID 102325488
1-phenyl-2-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanone
CID 164669346
1,3-bis[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]propan-2-yl benzoate
CID 87366191
2-[(1R,3S,5R,6S,8R,10S,12R,13S)-5-[tert-butyl(dimethyl)silyl]oxy-8,10-dimethyl-13-phenylmethoxy-12-(phenylmethoxymethyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]acetic acid
CID 16720254
(2R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-ol
CID 71166590
[(2S,3R,4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-6-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl] benzoate
CID 101128904
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460
(1R,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxycyclohexan-1-ol
CID 10616882
[(2S,3S,5R,6R)-2,6-diacetyloxy-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxycyclohexyl] acetate
CID 10031871

Frequently Asked Questions

What is the IUPAC name of [(1R)-4-[(2S,3S,4S,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-1-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-2,3-dioxobutyl] benzoate?
The IUPAC name of [(1R)-4-[(2S,3S,4S,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-1-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-2,3-dioxobutyl] benzoate (CID 102252966) is [(1R)-4-[(2S,3S,4S,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-1-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-2,3-dioxobutyl] benzoate.
What is the SMILES notation for [(1R)-4-[(2S,3S,4S,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-1-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-2,3-dioxobutyl] benzoate?
The canonical SMILES for [(1R)-4-[(2S,3S,4S,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-1-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-2,3-dioxobutyl] benzoate is CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@H]1CC(=O)C(=O)[C@H](OC(=O)c1ccccc1)[C@H]1OCCC[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(1R)-4-[(2S,3S,4S,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-1-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-2,3-dioxobutyl] benzoate?
The InChIKey is WIQWYGCSGTUFSK-HYEXPMNSSA-N. The full InChI is InChI=1S/C55H74O11Si2/c1-54(2,3)67(7,8)65-44-32-23-33-60-48(44)51(64-53(58)42-30-21-14-22-31-42)47(57)43(56)34-45-50(66-68(9,10)55(4,5)6)52(62-37-41-28-19-13-20-29-41)49(61-36-40-26-17-12-18-27-40)46(63-45)38-59-35-39-24-15-11-16-25-39/h11-22,24-31,44-46,48-52H,23,32-38H2,1-10H3/t44-,45-,46+,48-,49+,50-,51-,52-/m0/s1.
What are the key properties of [(1R)-4-[(2S,3S,4S,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-1-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-2,3-dioxobutyl] benzoate?
[(1R)-4-[(2S,3S,4S,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-1-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-2,3-dioxobutyl] benzoate has a molecular weight of 967.36 g/mol, XLogP of 10.86, 21 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-4-[(2S,3S,4S,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-1-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-2,3-dioxobutyl] benzoate is sourced from PubChem (CID 102252966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).