1-O-benzyl 4-O-[(2R,3S,4S)-3,4-dihydroxy-5-oxo-2-phenylmethoxy-6-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]hexyl] butanedioate

C58H62O13 — CID 10056754

IUPAC1-O-benzyl 4-O-[(2R,3S,4S)-3,4-dihydroxy-5-oxo-2-phenylmethoxy-6-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]hexyl] butanedioate
SMILESO=C(CCC(=O)OC[C@@H](OCc1ccccc1)[C@@H](O)[C@H](O)C(=O)C[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C58H62O13/c59-48(54(62)55(63)50(65-35-43-21-9-2-10-22-43)41-67-53(61)32-31-52(60)66-36-44-23-11-3-12-24-44)33-49-56(68-37-45-25-13-4-14-26-45)58(70-39-47-29-17-6-18-30-47)57(69-38-46-27-15-5-16-28-46)51(71-49)40-64-34-42-19-7-1-8-20-42/h1-30,49-51,54-58,62-63H,31-41H2/t49-,50-,51-,54-,55-,56+,57-,58-/m1/s1
InChIKeyITEJXOHKSZWIQG-WHIHUKBHSA-N
MW967.12 g/mol
LogP8.06
Rot. Bonds28

About 1-O-benzyl 4-O-[(2R,3S,4S)-3,4-dihydroxy-5-oxo-2-phenylmethoxy-6-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]hexyl] butanedioate

1-O-benzyl 4-O-[(2R,3S,4S)-3,4-dihydroxy-5-oxo-2-phenylmethoxy-6-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]hexyl] butanedioate (PubChem CID 10056754) has the molecular formula C58H62O13 and a molecular weight of 967.12 g/mol. Its IUPAC name is 1-O-benzyl 4-O-[(2R,3S,4S)-3,4-dihydroxy-5-oxo-2-phenylmethoxy-6-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]hexyl] butanedioate.

Molecular Properties

Compound Name1-O-benzyl 4-O-[(2R,3S,4S)-3,4-dihydroxy-5-oxo-2-phenylmethoxy-6-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]hexyl] butanedioate
PubChem CID10056754
Molecular FormulaC58H62O13
Molecular Weight967.12 g/mol
Exact Mass966.42
IUPAC Name1-O-benzyl 4-O-[(2R,3S,4S)-3,4-dihydroxy-5-oxo-2-phenylmethoxy-6-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]hexyl] butanedioate
SMILESO=C(CCC(=O)OC[C@@H](OCc1ccccc1)[C@@H](O)[C@H](O)C(=O)C[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C58H62O13/c59-48(54(62)55(63)50(65-35-43-21-9-2-10-22-43)41-67-53(61)32-31-52(60)66-36-44-23-11-3-12-24-44)33-49-56(68-37-45-25-13-4-14-26-45)58(70-39-47-29-17-6-18-30-47)57(69-38-46-27-15-5-16-28-46)51(71-49)40-64-34-42-19-7-1-8-20-42/h1-30,49-51,54-58,62-63H,31-41H2/t49-,50-,51-,54-,55-,56+,57-,58-/m1/s1
InChIKeyITEJXOHKSZWIQG-WHIHUKBHSA-N
XLogP8.06
TPSA165.51 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds28
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500967.12
LogP ≤ 58.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 1-O-benzyl 4-O-[(2R,3S,4S)-3,4-dihydroxy-5-oxo-2-phenylmethoxy-6-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]hexyl] butanedioate with MolForge

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Related Compounds

benzyl (4R)-4-[(1R,2S)-1,2-dihydroxy-3-oxo-4-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 101153021
(3S,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-1-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butan-2-one
CID 11061583
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
3-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoic acid
CID 135018017
1-phenyl-2-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanone
CID 164669346
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460
(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid
CID 102396248
2-[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetamide
CID 138645338
1,3-bis[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]propan-2-ol
CID 59819467
(2R,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 12933787
(2S,3R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076892
(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076623

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 4-O-[(2R,3S,4S)-3,4-dihydroxy-5-oxo-2-phenylmethoxy-6-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]hexyl] butanedioate?
The IUPAC name of 1-O-benzyl 4-O-[(2R,3S,4S)-3,4-dihydroxy-5-oxo-2-phenylmethoxy-6-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]hexyl] butanedioate (CID 10056754) is 1-O-benzyl 4-O-[(2R,3S,4S)-3,4-dihydroxy-5-oxo-2-phenylmethoxy-6-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]hexyl] butanedioate.
What is the SMILES notation for 1-O-benzyl 4-O-[(2R,3S,4S)-3,4-dihydroxy-5-oxo-2-phenylmethoxy-6-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]hexyl] butanedioate?
The canonical SMILES for 1-O-benzyl 4-O-[(2R,3S,4S)-3,4-dihydroxy-5-oxo-2-phenylmethoxy-6-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]hexyl] butanedioate is O=C(CCC(=O)OC[C@@H](OCc1ccccc1)[C@@H](O)[C@H](O)C(=O)C[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 4-O-[(2R,3S,4S)-3,4-dihydroxy-5-oxo-2-phenylmethoxy-6-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]hexyl] butanedioate?
The InChIKey is ITEJXOHKSZWIQG-WHIHUKBHSA-N. The full InChI is InChI=1S/C58H62O13/c59-48(54(62)55(63)50(65-35-43-21-9-2-10-22-43)41-67-53(61)32-31-52(60)66-36-44-23-11-3-12-24-44)33-49-56(68-37-45-25-13-4-14-26-45)58(70-39-47-29-17-6-18-30-47)57(69-38-46-27-15-5-16-28-46)51(71-49)40-64-34-42-19-7-1-8-20-42/h1-30,49-51,54-58,62-63H,31-41H2/t49-,50-,51-,54-,55-,56+,57-,58-/m1/s1.
What are the key properties of 1-O-benzyl 4-O-[(2R,3S,4S)-3,4-dihydroxy-5-oxo-2-phenylmethoxy-6-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]hexyl] butanedioate?
1-O-benzyl 4-O-[(2R,3S,4S)-3,4-dihydroxy-5-oxo-2-phenylmethoxy-6-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]hexyl] butanedioate has a molecular weight of 967.12 g/mol, XLogP of 8.06, 28 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 4-O-[(2R,3S,4S)-3,4-dihydroxy-5-oxo-2-phenylmethoxy-6-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]hexyl] butanedioate is sourced from PubChem (CID 10056754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).