dibenzyl 2-[2-[(3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]propanedioate

C53H54O10 — CID 18457727

IUPACdibenzyl 2-[2-[(3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]propanedioate
SMILESO=C(OCc1ccccc1)C(CCC1(O)O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C53H54O10/c54-51(61-37-44-27-15-5-16-28-44)46(52(55)62-38-45-29-17-6-18-30-45)31-32-53(56)50(60-36-43-25-13-4-14-26-43)49(59-35-42-23-11-3-12-24-42)48(58-34-41-21-9-2-10-22-41)47(63-53)39-57-33-40-19-7-1-8-20-40/h1-30,46-50,56H,31-39H2/t47-,48+,49+,50-,53?/m1/s1
InChIKeyAZHCLYVGQHZLPH-MALOYNDYSA-N
MW851.01 g/mol
LogP8.93
Rot. Bonds22

About dibenzyl 2-[2-[(3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]propanedioate

dibenzyl 2-[2-[(3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]propanedioate (PubChem CID 18457727) has the molecular formula C53H54O10 and a molecular weight of 851.01 g/mol. Its IUPAC name is dibenzyl 2-[2-[(3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]propanedioate.

Molecular Properties

Compound Namedibenzyl 2-[2-[(3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]propanedioate
PubChem CID18457727
Molecular FormulaC53H54O10
Molecular Weight851.01 g/mol
Exact Mass850.37
IUPAC Namedibenzyl 2-[2-[(3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]propanedioate
SMILESO=C(OCc1ccccc1)C(CCC1(O)O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C53H54O10/c54-51(61-37-44-27-15-5-16-28-44)46(52(55)62-38-45-29-17-6-18-30-45)31-32-53(56)50(60-36-43-25-13-4-14-26-43)49(59-35-42-23-11-3-12-24-42)48(58-34-41-21-9-2-10-22-41)47(63-53)39-57-33-40-19-7-1-8-20-40/h1-30,46-50,56H,31-39H2/t47-,48+,49+,50-,53?/m1/s1
InChIKeyAZHCLYVGQHZLPH-MALOYNDYSA-N
XLogP8.93
TPSA118.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.01
LogP ≤ 58.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-[2-[(3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]propanedioate?
The IUPAC name of dibenzyl 2-[2-[(3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]propanedioate (CID 18457727) is dibenzyl 2-[2-[(3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]propanedioate.
What is the SMILES notation for dibenzyl 2-[2-[(3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]propanedioate?
The canonical SMILES for dibenzyl 2-[2-[(3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]propanedioate is O=C(OCc1ccccc1)C(CCC1(O)O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 2-[2-[(3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]propanedioate?
The InChIKey is AZHCLYVGQHZLPH-MALOYNDYSA-N. The full InChI is InChI=1S/C53H54O10/c54-51(61-37-44-27-15-5-16-28-44)46(52(55)62-38-45-29-17-6-18-30-45)31-32-53(56)50(60-36-43-25-13-4-14-26-43)49(59-35-42-23-11-3-12-24-42)48(58-34-41-21-9-2-10-22-41)47(63-53)39-57-33-40-19-7-1-8-20-40/h1-30,46-50,56H,31-39H2/t47-,48+,49+,50-,53?/m1/s1.
What are the key properties of dibenzyl 2-[2-[(3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]propanedioate?
dibenzyl 2-[2-[(3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]propanedioate has a molecular weight of 851.01 g/mol, XLogP of 8.93, 22 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-[2-[(3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]propanedioate is sourced from PubChem (CID 18457727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).