[(2R,3S,4R,5S)-3-acetyloxy-4,5-dihydroxy-6-(3-hydroxyphenyl)oxan-2-yl]methyl acetate;4-chloropyridine;(2R,3S,4R,5S)-2-(hydroxymethyl)-6-(3-pyridin-4-yloxyphenyl)oxane-3,4,5-triol

C38H43ClN2O14 — CID 160854370

IUPAC[(2R,3S,4R,5S)-3-acetyloxy-4,5-dihydroxy-6-(3-hydroxyphenyl)oxan-2-yl]methyl acetate;4-chloropyridine;(2R,3S,4R,5S)-2-(hydroxymethyl)-6-(3-pyridin-4-yloxyphenyl)oxane-3,4,5-triol
SMILESCC(=O)OC[C@H]1OC(c2cccc(O)c2)[C@@H](O)[C@@H](O)[C@@H]1OC(C)=O.Clc1ccncc1.OC[C@H]1OC(c2cccc(Oc3ccncc3)c2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C17H19NO6.C16H20O8.C5H4ClN/c19-9-13-14(20)15(21)16(22)17(24-13)10-2-1-3-12(8-10)23-11-4-6-18-7-5-11;1-8(17)22-7-12-16(23-9(2)18)14(21)13(20)15(24-12)10-4-3-5-11(19)6-10;6-5-1-3-7-4-2-5/h1-8,13-17,19-22H,9H2;3-6,12-16,19-21H,7H2,1-2H3;1-4H/t13-,14-,15+,16+,17?;12-,13+,14-,15?,16-;/m11./s1
InChIKeySJRGQZKOEZTHTN-NNBBLKSZSA-N
MW787.22 g/mol
LogP2.17
Rot. Bonds8

About [(2R,3S,4R,5S)-3-acetyloxy-4,5-dihydroxy-6-(3-hydroxyphenyl)oxan-2-yl]methyl acetate;4-chloropyridine;(2R,3S,4R,5S)-2-(hydroxymethyl)-6-(3-pyridin-4-yloxyphenyl)oxane-3,4,5-triol

[(2R,3S,4R,5S)-3-acetyloxy-4,5-dihydroxy-6-(3-hydroxyphenyl)oxan-2-yl]methyl acetate;4-chloropyridine;(2R,3S,4R,5S)-2-(hydroxymethyl)-6-(3-pyridin-4-yloxyphenyl)oxane-3,4,5-triol (PubChem CID 160854370) has the molecular formula C38H43ClN2O14 and a molecular weight of 787.22 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-3-acetyloxy-4,5-dihydroxy-6-(3-hydroxyphenyl)oxan-2-yl]methyl acetate;4-chloropyridine;(2R,3S,4R,5S)-2-(hydroxymethyl)-6-(3-pyridin-4-yloxyphenyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name[(2R,3S,4R,5S)-3-acetyloxy-4,5-dihydroxy-6-(3-hydroxyphenyl)oxan-2-yl]methyl acetate;4-chloropyridine;(2R,3S,4R,5S)-2-(hydroxymethyl)-6-(3-pyridin-4-yloxyphenyl)oxane-3,4,5-triol
PubChem CID160854370
Molecular FormulaC38H43ClN2O14
Molecular Weight787.22 g/mol
Exact Mass786.24
IUPAC Name[(2R,3S,4R,5S)-3-acetyloxy-4,5-dihydroxy-6-(3-hydroxyphenyl)oxan-2-yl]methyl acetate;4-chloropyridine;(2R,3S,4R,5S)-2-(hydroxymethyl)-6-(3-pyridin-4-yloxyphenyl)oxane-3,4,5-triol
SMILESCC(=O)OC[C@H]1OC(c2cccc(O)c2)[C@@H](O)[C@@H](O)[C@@H]1OC(C)=O.Clc1ccncc1.OC[C@H]1OC(c2cccc(Oc3ccncc3)c2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C17H19NO6.C16H20O8.C5H4ClN/c19-9-13-14(20)15(21)16(22)17(24-13)10-2-1-3-12(8-10)23-11-4-6-18-7-5-11;1-8(17)22-7-12-16(23-9(2)18)14(21)13(20)15(24-12)10-4-3-5-11(19)6-10;6-5-1-3-7-4-2-5/h1-8,13-17,19-22H,9H2;3-6,12-16,19-21H,7H2,1-2H3;1-4H/t13-,14-,15+,16+,17?;12-,13+,14-,15?,16-;/m11./s1
InChIKeySJRGQZKOEZTHTN-NNBBLKSZSA-N
XLogP2.17
TPSA247.68 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500787.22
LogP ≤ 52.17
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Analyze [(2R,3S,4R,5S)-3-acetyloxy-4,5-dihydroxy-6-(3-hydroxyphenyl)oxan-2-yl]methyl acetate;4-chloropyridine;(2R,3S,4R,5S)-2-(hydroxymethyl)-6-(3-pyridin-4-yloxyphenyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-3-acetyloxy-4,5-dihydroxy-6-(3-hydroxyphenyl)oxan-2-yl]methyl acetate;4-chloropyridine;(2R,3S,4R,5S)-2-(hydroxymethyl)-6-(3-pyridin-4-yloxyphenyl)oxane-3,4,5-triol?
The IUPAC name of [(2R,3S,4R,5S)-3-acetyloxy-4,5-dihydroxy-6-(3-hydroxyphenyl)oxan-2-yl]methyl acetate;4-chloropyridine;(2R,3S,4R,5S)-2-(hydroxymethyl)-6-(3-pyridin-4-yloxyphenyl)oxane-3,4,5-triol (CID 160854370) is [(2R,3S,4R,5S)-3-acetyloxy-4,5-dihydroxy-6-(3-hydroxyphenyl)oxan-2-yl]methyl acetate;4-chloropyridine;(2R,3S,4R,5S)-2-(hydroxymethyl)-6-(3-pyridin-4-yloxyphenyl)oxane-3,4,5-triol.
What is the SMILES notation for [(2R,3S,4R,5S)-3-acetyloxy-4,5-dihydroxy-6-(3-hydroxyphenyl)oxan-2-yl]methyl acetate;4-chloropyridine;(2R,3S,4R,5S)-2-(hydroxymethyl)-6-(3-pyridin-4-yloxyphenyl)oxane-3,4,5-triol?
The canonical SMILES for [(2R,3S,4R,5S)-3-acetyloxy-4,5-dihydroxy-6-(3-hydroxyphenyl)oxan-2-yl]methyl acetate;4-chloropyridine;(2R,3S,4R,5S)-2-(hydroxymethyl)-6-(3-pyridin-4-yloxyphenyl)oxane-3,4,5-triol is CC(=O)OC[C@H]1OC(c2cccc(O)c2)[C@@H](O)[C@@H](O)[C@@H]1OC(C)=O.Clc1ccncc1.OC[C@H]1OC(c2cccc(Oc3ccncc3)c2)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5S)-3-acetyloxy-4,5-dihydroxy-6-(3-hydroxyphenyl)oxan-2-yl]methyl acetate;4-chloropyridine;(2R,3S,4R,5S)-2-(hydroxymethyl)-6-(3-pyridin-4-yloxyphenyl)oxane-3,4,5-triol?
The InChIKey is SJRGQZKOEZTHTN-NNBBLKSZSA-N. The full InChI is InChI=1S/C17H19NO6.C16H20O8.C5H4ClN/c19-9-13-14(20)15(21)16(22)17(24-13)10-2-1-3-12(8-10)23-11-4-6-18-7-5-11;1-8(17)22-7-12-16(23-9(2)18)14(21)13(20)15(24-12)10-4-3-5-11(19)6-10;6-5-1-3-7-4-2-5/h1-8,13-17,19-22H,9H2;3-6,12-16,19-21H,7H2,1-2H3;1-4H/t13-,14-,15+,16+,17?;12-,13+,14-,15?,16-;/m11./s1.
What are the key properties of [(2R,3S,4R,5S)-3-acetyloxy-4,5-dihydroxy-6-(3-hydroxyphenyl)oxan-2-yl]methyl acetate;4-chloropyridine;(2R,3S,4R,5S)-2-(hydroxymethyl)-6-(3-pyridin-4-yloxyphenyl)oxane-3,4,5-triol?
[(2R,3S,4R,5S)-3-acetyloxy-4,5-dihydroxy-6-(3-hydroxyphenyl)oxan-2-yl]methyl acetate;4-chloropyridine;(2R,3S,4R,5S)-2-(hydroxymethyl)-6-(3-pyridin-4-yloxyphenyl)oxane-3,4,5-triol has a molecular weight of 787.22 g/mol, XLogP of 2.17, 8 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S)-3-acetyloxy-4,5-dihydroxy-6-(3-hydroxyphenyl)oxan-2-yl]methyl acetate;4-chloropyridine;(2R,3S,4R,5S)-2-(hydroxymethyl)-6-(3-pyridin-4-yloxyphenyl)oxane-3,4,5-triol is sourced from PubChem (CID 160854370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).