[(2S,3R,4S,5R,6R)-6-acetyloxy-4,5-dibenzyl-4,5-dihydroxy-2-(1-hydroxy-2-phenylethyl)oxan-3-yl]methyl acetate

C32H36O8 — CID 67854114

IUPAC[(2S,3R,4S,5R,6R)-6-acetyloxy-4,5-dibenzyl-4,5-dihydroxy-2-(1-hydroxy-2-phenylethyl)oxan-3-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1[C@@H](C(O)Cc2ccccc2)O[C@H](OC(C)=O)[C@@](O)(Cc2ccccc2)[C@]1(O)Cc1ccccc1
InChIInChI=1S/C32H36O8/c1-22(33)38-21-27-29(28(35)18-24-12-6-3-7-13-24)40-30(39-23(2)34)32(37,20-26-16-10-5-11-17-26)31(27,36)19-25-14-8-4-9-15-25/h3-17,27-30,35-37H,18-21H2,1-2H3/t27-,28?,29+,30+,31+,32+/m1/s1
InChIKeyIMBIVSTVBMEMQX-HHYBHIRXSA-N
MW548.63 g/mol
LogP3.00
Rot. Bonds10

About [(2S,3R,4S,5R,6R)-6-acetyloxy-4,5-dibenzyl-4,5-dihydroxy-2-(1-hydroxy-2-phenylethyl)oxan-3-yl]methyl acetate

[(2S,3R,4S,5R,6R)-6-acetyloxy-4,5-dibenzyl-4,5-dihydroxy-2-(1-hydroxy-2-phenylethyl)oxan-3-yl]methyl acetate (PubChem CID 67854114) has the molecular formula C32H36O8 and a molecular weight of 548.63 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-6-acetyloxy-4,5-dibenzyl-4,5-dihydroxy-2-(1-hydroxy-2-phenylethyl)oxan-3-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6R)-6-acetyloxy-4,5-dibenzyl-4,5-dihydroxy-2-(1-hydroxy-2-phenylethyl)oxan-3-yl]methyl acetate
PubChem CID67854114
Molecular FormulaC32H36O8
Molecular Weight548.63 g/mol
Exact Mass548.24
IUPAC Name[(2S,3R,4S,5R,6R)-6-acetyloxy-4,5-dibenzyl-4,5-dihydroxy-2-(1-hydroxy-2-phenylethyl)oxan-3-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1[C@@H](C(O)Cc2ccccc2)O[C@H](OC(C)=O)[C@@](O)(Cc2ccccc2)[C@]1(O)Cc1ccccc1
InChIInChI=1S/C32H36O8/c1-22(33)38-21-27-29(28(35)18-24-12-6-3-7-13-24)40-30(39-23(2)34)32(37,20-26-16-10-5-11-17-26)31(27,36)19-25-14-8-4-9-15-25/h3-17,27-30,35-37H,18-21H2,1-2H3/t27-,28?,29+,30+,31+,32+/m1/s1
InChIKeyIMBIVSTVBMEMQX-HHYBHIRXSA-N
XLogP3.00
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.63
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-6-acetyloxy-4,5-dibenzyl-4,5-dihydroxy-2-(1-hydroxy-2-phenylethyl)oxan-3-yl]methyl acetate?
The IUPAC name of [(2S,3R,4S,5R,6R)-6-acetyloxy-4,5-dibenzyl-4,5-dihydroxy-2-(1-hydroxy-2-phenylethyl)oxan-3-yl]methyl acetate (CID 67854114) is [(2S,3R,4S,5R,6R)-6-acetyloxy-4,5-dibenzyl-4,5-dihydroxy-2-(1-hydroxy-2-phenylethyl)oxan-3-yl]methyl acetate.
What is the SMILES notation for [(2S,3R,4S,5R,6R)-6-acetyloxy-4,5-dibenzyl-4,5-dihydroxy-2-(1-hydroxy-2-phenylethyl)oxan-3-yl]methyl acetate?
The canonical SMILES for [(2S,3R,4S,5R,6R)-6-acetyloxy-4,5-dibenzyl-4,5-dihydroxy-2-(1-hydroxy-2-phenylethyl)oxan-3-yl]methyl acetate is CC(=O)OC[C@@H]1[C@@H](C(O)Cc2ccccc2)O[C@H](OC(C)=O)[C@@](O)(Cc2ccccc2)[C@]1(O)Cc1ccccc1.
What is the InChIKey of [(2S,3R,4S,5R,6R)-6-acetyloxy-4,5-dibenzyl-4,5-dihydroxy-2-(1-hydroxy-2-phenylethyl)oxan-3-yl]methyl acetate?
The InChIKey is IMBIVSTVBMEMQX-HHYBHIRXSA-N. The full InChI is InChI=1S/C32H36O8/c1-22(33)38-21-27-29(28(35)18-24-12-6-3-7-13-24)40-30(39-23(2)34)32(37,20-26-16-10-5-11-17-26)31(27,36)19-25-14-8-4-9-15-25/h3-17,27-30,35-37H,18-21H2,1-2H3/t27-,28?,29+,30+,31+,32+/m1/s1.
What are the key properties of [(2S,3R,4S,5R,6R)-6-acetyloxy-4,5-dibenzyl-4,5-dihydroxy-2-(1-hydroxy-2-phenylethyl)oxan-3-yl]methyl acetate?
[(2S,3R,4S,5R,6R)-6-acetyloxy-4,5-dibenzyl-4,5-dihydroxy-2-(1-hydroxy-2-phenylethyl)oxan-3-yl]methyl acetate has a molecular weight of 548.63 g/mol, XLogP of 3.00, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6R)-6-acetyloxy-4,5-dibenzyl-4,5-dihydroxy-2-(1-hydroxy-2-phenylethyl)oxan-3-yl]methyl acetate is sourced from PubChem (CID 67854114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).