[(2R,3R,4S,5R,6S)-6-(2-acetyl-3-hydroxy-5-methoxyphenoxy)-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

C23H28O13 — CID 10744326

IUPAC[(2R,3R,4S,5R,6S)-6-(2-acetyl-3-hydroxy-5-methoxyphenoxy)-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
SMILESCOc1cc(O)c(C(C)=O)c(O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c1
InChIInChI=1S/C23H28O13/c1-10(24)19-16(29)7-15(30-6)8-17(19)35-23-22(34-14(5)28)21(33-13(4)27)20(32-12(3)26)18(36-23)9-31-11(2)25/h7-8,18,20-23,29H,9H2,1-6H3/t18-,20-,21+,22-,23-/m1/s1
InChIKeyMIOJXZWOLJNJQT-DODNOZFWSA-N
MW512.46 g/mol
LogP1.07
Rot. Bonds9

About [(2R,3R,4S,5R,6S)-6-(2-acetyl-3-hydroxy-5-methoxyphenoxy)-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-6-(2-acetyl-3-hydroxy-5-methoxyphenoxy)-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (PubChem CID 10744326) has the molecular formula C23H28O13 and a molecular weight of 512.46 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-6-(2-acetyl-3-hydroxy-5-methoxyphenoxy)-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-6-(2-acetyl-3-hydroxy-5-methoxyphenoxy)-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
PubChem CID10744326
Molecular FormulaC23H28O13
Molecular Weight512.46 g/mol
Exact Mass512.15
IUPAC Name[(2R,3R,4S,5R,6S)-6-(2-acetyl-3-hydroxy-5-methoxyphenoxy)-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
SMILESCOc1cc(O)c(C(C)=O)c(O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c1
InChIInChI=1S/C23H28O13/c1-10(24)19-16(29)7-15(30-6)8-17(19)35-23-22(34-14(5)28)21(33-13(4)27)20(32-12(3)26)18(36-23)9-31-11(2)25/h7-8,18,20-23,29H,9H2,1-6H3/t18-,20-,21+,22-,23-/m1/s1
InChIKeyMIOJXZWOLJNJQT-DODNOZFWSA-N
XLogP1.07
TPSA170.19 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.46
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6S)-6-(2-acetyl-3-hydroxy-5-methoxyphenoxy)-3,4,5-triacetyloxyoxan-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-acetyl-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl] benzoate
CID 98172287
[(3S,6S)-3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 144836714
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 14350773
[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 124897625
[3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 3744903
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2,5-dibromo-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]oxan-2-yl]methyl acetate
CID 102296793
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(6-methoxy-3-methyl-1-oxoisochromen-8-yl)oxyoxan-2-yl]methyl acetate
CID 11295589
[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[3-(4-nitrophenyl)propanoyl]-5-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]oxan-2-yl]methyl acetate
CID 99737115
[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[3-(4-nitrophenyl)propanoyl]-5-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]oxan-2-yl]methyl acetate
CID 99737113
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl]methyl acetate
CID 11988996
[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[2-(4-methoxyphenoxy)acetyl]phenoxy]oxan-2-yl]methyl acetate
CID 124711662
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[5-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl acetate
CID 91524165

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-6-(2-acetyl-3-hydroxy-5-methoxyphenoxy)-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-6-(2-acetyl-3-hydroxy-5-methoxyphenoxy)-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (CID 10744326) is [(2R,3R,4S,5R,6S)-6-(2-acetyl-3-hydroxy-5-methoxyphenoxy)-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-6-(2-acetyl-3-hydroxy-5-methoxyphenoxy)-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-6-(2-acetyl-3-hydroxy-5-methoxyphenoxy)-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is COc1cc(O)c(C(C)=O)c(O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c1.
What is the InChIKey of [(2R,3R,4S,5R,6S)-6-(2-acetyl-3-hydroxy-5-methoxyphenoxy)-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
The InChIKey is MIOJXZWOLJNJQT-DODNOZFWSA-N. The full InChI is InChI=1S/C23H28O13/c1-10(24)19-16(29)7-15(30-6)8-17(19)35-23-22(34-14(5)28)21(33-13(4)27)20(32-12(3)26)18(36-23)9-31-11(2)25/h7-8,18,20-23,29H,9H2,1-6H3/t18-,20-,21+,22-,23-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-6-(2-acetyl-3-hydroxy-5-methoxyphenoxy)-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-6-(2-acetyl-3-hydroxy-5-methoxyphenoxy)-3,4,5-triacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 512.46 g/mol, XLogP of 1.07, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-6-(2-acetyl-3-hydroxy-5-methoxyphenoxy)-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 10744326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).