benzyl 2-[(3R,4S,5S,6R)-3,4-diacetyl-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxyacetate

C23H28O12 — CID 20744739

IUPACbenzyl 2-[(3R,4S,5S,6R)-3,4-diacetyl-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxyacetate
SMILESCC(=O)OC[C@H]1OC(OCC(=O)OCc2ccccc2)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C23H28O12/c1-13(24)22(29)20(34-16(4)27)18(11-31-15(3)26)35-21(23(22,30)14(2)25)33-12-19(28)32-10-17-8-6-5-7-9-17/h5-9,18,20-21,29-30H,10-12H2,1-4H3/t18-,20+,21?,22+,23+/m1/s1
InChIKeyHBNFXMGCKVSPHQ-DXNDDPRCSA-N
MW496.47 g/mol
LogP-0.39
Rot. Bonds10

About benzyl 2-[(3R,4S,5S,6R)-3,4-diacetyl-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxyacetate

benzyl 2-[(3R,4S,5S,6R)-3,4-diacetyl-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxyacetate (PubChem CID 20744739) has the molecular formula C23H28O12 and a molecular weight of 496.47 g/mol. Its IUPAC name is benzyl 2-[(3R,4S,5S,6R)-3,4-diacetyl-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxyacetate.

Molecular Properties

Compound Namebenzyl 2-[(3R,4S,5S,6R)-3,4-diacetyl-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxyacetate
PubChem CID20744739
Molecular FormulaC23H28O12
Molecular Weight496.47 g/mol
Exact Mass496.16
IUPAC Namebenzyl 2-[(3R,4S,5S,6R)-3,4-diacetyl-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxyacetate
SMILESCC(=O)OC[C@H]1OC(OCC(=O)OCc2ccccc2)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C23H28O12/c1-13(24)22(29)20(34-16(4)27)18(11-31-15(3)26)35-21(23(22,30)14(2)25)33-12-19(28)32-10-17-8-6-5-7-9-17/h5-9,18,20-21,29-30H,10-12H2,1-4H3/t18-,20+,21?,22+,23+/m1/s1
InChIKeyHBNFXMGCKVSPHQ-DXNDDPRCSA-N
XLogP-0.39
TPSA171.96 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.47
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyacetate
CID 70377649
[(2R,3R,4R,5S)-5-acetyloxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl acetate
CID 134882849
[(2R,3S,4S,5R,6R)-6-acetyloxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 12900869
[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 163477744
[(3S,6R)-3-acetyloxy-6-phenylmethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 135030712
[(2R,3R,4R,5S)-3-acetyloxy-6-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 171137897
[(1R,3R,4R,5R,6R,7R)-7-acetyloxy-4,6-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,8-dioxabicyclo[3.2.1]octan-3-yl]methyl acetate
CID 102507208
[(2R,3R,4S,5S,6S)-4-acetyloxy-3,5-dihydroxy-6-phenylmethoxyoxan-2-yl]methyl acetate
CID 100933609
[(2R,3R,4S,5R,6S)-4,5-diacetyl-3-acetyloxy-6-[dodecyl(dimethyl)silyl]oxy-4,5-dihydroxyoxan-2-yl]methyl acetate
CID 67146971
ethyl 2-[(2S,3S,4R,5S,6R)-4-acetyloxy-6-(acetyloxymethyl)-3,5-bis(phenylmethoxy)oxan-2-yl]acetate
CID 102315981
[(2S,3R,4S,5S,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 91699912
[(3S,4S,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 153310904

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(3R,4S,5S,6R)-3,4-diacetyl-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxyacetate?
The IUPAC name of benzyl 2-[(3R,4S,5S,6R)-3,4-diacetyl-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxyacetate (CID 20744739) is benzyl 2-[(3R,4S,5S,6R)-3,4-diacetyl-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxyacetate.
What is the SMILES notation for benzyl 2-[(3R,4S,5S,6R)-3,4-diacetyl-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxyacetate?
The canonical SMILES for benzyl 2-[(3R,4S,5S,6R)-3,4-diacetyl-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxyacetate is CC(=O)OC[C@H]1OC(OCC(=O)OCc2ccccc2)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of benzyl 2-[(3R,4S,5S,6R)-3,4-diacetyl-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxyacetate?
The InChIKey is HBNFXMGCKVSPHQ-DXNDDPRCSA-N. The full InChI is InChI=1S/C23H28O12/c1-13(24)22(29)20(34-16(4)27)18(11-31-15(3)26)35-21(23(22,30)14(2)25)33-12-19(28)32-10-17-8-6-5-7-9-17/h5-9,18,20-21,29-30H,10-12H2,1-4H3/t18-,20+,21?,22+,23+/m1/s1.
What are the key properties of benzyl 2-[(3R,4S,5S,6R)-3,4-diacetyl-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxyacetate?
benzyl 2-[(3R,4S,5S,6R)-3,4-diacetyl-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxyacetate has a molecular weight of 496.47 g/mol, XLogP of -0.39, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(3R,4S,5S,6R)-3,4-diacetyl-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxyacetate is sourced from PubChem (CID 20744739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).