[4-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-phenylmethoxyoxan-2-yl]oxymethyl]phenyl]methyl benzoate

C48H52O10Si — CID 45273866

IUPAC[4-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-phenylmethoxyoxan-2-yl]oxymethyl]phenyl]methyl benzoate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OCc2ccc(COC(=O)c3ccccc3)cc2)O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1OCc1ccccc1
InChIInChI=1S/C48H52O10Si/c1-34(49)56-44-43(52-30-36-18-10-6-11-19-36)42(33-55-59(48(3,4)5,40-22-14-8-15-23-40)41-24-16-9-17-25-41)58-47(45(44)57-35(2)50)54-32-38-28-26-37(27-29-38)31-53-46(51)39-20-12-7-13-21-39/h6-29,42-45,47H,30-33H2,1-5H3/t42-,43-,44+,45-,47-/m1/s1
InChIKeyCYZKQXIYRYMLIW-NBYWFKMKSA-N
MW817.02 g/mol
LogP7.31
Rot. Bonds16

About [4-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-phenylmethoxyoxan-2-yl]oxymethyl]phenyl]methyl benzoate

[4-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-phenylmethoxyoxan-2-yl]oxymethyl]phenyl]methyl benzoate (PubChem CID 45273866) has the molecular formula C48H52O10Si and a molecular weight of 817.02 g/mol. Its IUPAC name is [4-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-phenylmethoxyoxan-2-yl]oxymethyl]phenyl]methyl benzoate.

Molecular Properties

Compound Name[4-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-phenylmethoxyoxan-2-yl]oxymethyl]phenyl]methyl benzoate
PubChem CID45273866
Molecular FormulaC48H52O10Si
Molecular Weight817.02 g/mol
Exact Mass816.33
IUPAC Name[4-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-phenylmethoxyoxan-2-yl]oxymethyl]phenyl]methyl benzoate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OCc2ccc(COC(=O)c3ccccc3)cc2)O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1OCc1ccccc1
InChIInChI=1S/C48H52O10Si/c1-34(49)56-44-43(52-30-36-18-10-6-11-19-36)42(33-55-59(48(3,4)5,40-22-14-8-15-23-40)41-24-16-9-17-25-41)58-47(45(44)57-35(2)50)54-32-38-28-26-37(27-29-38)31-53-46(51)39-20-12-7-13-21-39/h6-29,42-45,47H,30-33H2,1-5H3/t42-,43-,44+,45-,47-/m1/s1
InChIKeyCYZKQXIYRYMLIW-NBYWFKMKSA-N
XLogP7.31
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.02
LogP ≤ 57.31
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 [4-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-phenylmethoxyoxan-2-yl]oxymethyl]phenyl]methyl benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-phenylmethoxyoxan-2-yl]oxymethyl]phenyl]methyl benzoate?
The IUPAC name of [4-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-phenylmethoxyoxan-2-yl]oxymethyl]phenyl]methyl benzoate (CID 45273866) is [4-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-phenylmethoxyoxan-2-yl]oxymethyl]phenyl]methyl benzoate.
What is the SMILES notation for [4-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-phenylmethoxyoxan-2-yl]oxymethyl]phenyl]methyl benzoate?
The canonical SMILES for [4-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-phenylmethoxyoxan-2-yl]oxymethyl]phenyl]methyl benzoate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OCc2ccc(COC(=O)c3ccccc3)cc2)O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1OCc1ccccc1.
What is the InChIKey of [4-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-phenylmethoxyoxan-2-yl]oxymethyl]phenyl]methyl benzoate?
The InChIKey is CYZKQXIYRYMLIW-NBYWFKMKSA-N. The full InChI is InChI=1S/C48H52O10Si/c1-34(49)56-44-43(52-30-36-18-10-6-11-19-36)42(33-55-59(48(3,4)5,40-22-14-8-15-23-40)41-24-16-9-17-25-41)58-47(45(44)57-35(2)50)54-32-38-28-26-37(27-29-38)31-53-46(51)39-20-12-7-13-21-39/h6-29,42-45,47H,30-33H2,1-5H3/t42-,43-,44+,45-,47-/m1/s1.
What are the key properties of [4-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-phenylmethoxyoxan-2-yl]oxymethyl]phenyl]methyl benzoate?
[4-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-phenylmethoxyoxan-2-yl]oxymethyl]phenyl]methyl benzoate has a molecular weight of 817.02 g/mol, XLogP of 7.31, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-phenylmethoxyoxan-2-yl]oxymethyl]phenyl]methyl benzoate is sourced from PubChem (CID 45273866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).