[(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5R,6R)-4-acetyloxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate

C37H44O13 — CID 56635056

IUPAC[(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5R,6R)-4-acetyloxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@@H](OC(C)=O)[C@H](O)[C@@H](CO)O[C@@H]2O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C37H44O13/c1-23(39)43-22-29-31(44-19-25-12-6-3-7-13-25)33(45-20-26-14-8-4-9-15-26)35(46-21-27-16-10-5-11-17-27)37(49-29)50-34-32(47-24(2)40)30(41)28(18-38)48-36(34)42/h3-17,28-38,41-42H,18-22H2,1-2H3/t28-,29-,30-,31-,32+,33+,34-,35-,36+,37-/m1/s1
InChIKeyVXTWULOMDDCKMM-QJYONYAJSA-N
MW696.75 g/mol
LogP2.42
Rot. Bonds15

About [(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5R,6R)-4-acetyloxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5R,6R)-4-acetyloxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate (PubChem CID 56635056) has the molecular formula C37H44O13 and a molecular weight of 696.75 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5R,6R)-4-acetyloxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5R,6R)-4-acetyloxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
PubChem CID56635056
Molecular FormulaC37H44O13
Molecular Weight696.75 g/mol
Exact Mass696.28
IUPAC Name[(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5R,6R)-4-acetyloxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@@H](OC(C)=O)[C@H](O)[C@@H](CO)O[C@@H]2O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C37H44O13/c1-23(39)43-22-29-31(44-19-25-12-6-3-7-13-25)33(45-20-26-14-8-4-9-15-26)35(46-21-27-16-10-5-11-17-27)37(49-29)50-34-32(47-24(2)40)30(41)28(18-38)48-36(34)42/h3-17,28-38,41-42H,18-22H2,1-2H3/t28-,29-,30-,31-,32+,33+,34-,35-,36+,37-/m1/s1
InChIKeyVXTWULOMDDCKMM-QJYONYAJSA-N
XLogP2.42
TPSA168.67 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.75
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze [(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5R,6R)-4-acetyloxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3R,4R,5S)-3-acetyloxy-6-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 171137897
[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-4-acetylsulfanyl-6-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxyoxan-2-yl]methyl acetate
CID 53304253
[(2R,3S,4S,5R,6R)-6-acetyloxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 12900869
[(3S,4S,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 153310904
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(1R,2S,3S,4R,5R,6S)-2-hydroxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl]oxyoxan-2-yl]methyl acetate
CID 25268305
[(2S,3S,4S,5S,6R)-6-[(2R,3S,4R,5S,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 124631491
[(2S,3R,4S,5S)-2-(acetyloxymethyl)-5-[(2R,3S,4S,5R,6R)-6-(acetyloxymethyl)-4-carbamoyloxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-hydroxy-4-phenylmethoxyoxan-3-yl] benzoate
CID 11423024
[(2R,3R,4R,5S)-5-acetyloxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl acetate
CID 134882849
[(2R,3R,4S,5S,6S)-6-[(2S,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 100984999
[5-acetyloxy-3-methyl-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate;[5-hydroxy-6-(hydroxymethyl)-2,4-bis(phenylmethoxy)oxan-3-yl] acetate
CID 162251399
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,5S,6S)-2,3,5,6-tetraacetyloxy-4-phenylmethoxycyclohexyl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 102152290
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-6-sulfanyloxan-3-yl]oxy-4,5-bis(phenylmethoxy)-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 56931112

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5R,6R)-4-acetyloxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5R,6R)-4-acetyloxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate (CID 56635056) is [(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5R,6R)-4-acetyloxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5R,6R)-4-acetyloxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5R,6R)-4-acetyloxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@@H](OC(C)=O)[C@H](O)[C@@H](CO)O[C@@H]2O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5R,6R)-4-acetyloxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate?
The InChIKey is VXTWULOMDDCKMM-QJYONYAJSA-N. The full InChI is InChI=1S/C37H44O13/c1-23(39)43-22-29-31(44-19-25-12-6-3-7-13-25)33(45-20-26-14-8-4-9-15-26)35(46-21-27-16-10-5-11-17-27)37(49-29)50-34-32(47-24(2)40)30(41)28(18-38)48-36(34)42/h3-17,28-38,41-42H,18-22H2,1-2H3/t28-,29-,30-,31-,32+,33+,34-,35-,36+,37-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5R,6R)-4-acetyloxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5R,6R)-4-acetyloxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate has a molecular weight of 696.75 g/mol, XLogP of 2.42, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5R,6R)-4-acetyloxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 56635056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).