[6-(4-acetyl-2-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate

C22H24O10 — CID 72792230

IUPAC[6-(4-acetyl-2-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate
SMILESCOc1cc(C(C)=O)ccc1OC1OC(COC(=O)c2ccc(O)cc2)C(O)C(O)C1O
InChIInChI=1S/C22H24O10/c1-11(23)13-5-8-15(16(9-13)29-2)31-22-20(27)19(26)18(25)17(32-22)10-30-21(28)12-3-6-14(24)7-4-12/h3-9,17-20,22,24-27H,10H2,1-2H3
InChIKeyRAVXJUVWDPLEKN-UHFFFAOYSA-N
MW448.42 g/mol
LogP0.65
Rot. Bonds7

About [6-(4-acetyl-2-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate

[6-(4-acetyl-2-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate (PubChem CID 72792230) has the molecular formula C22H24O10 and a molecular weight of 448.42 g/mol. Its IUPAC name is [6-(4-acetyl-2-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate.

Molecular Properties

Compound Name[6-(4-acetyl-2-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate
PubChem CID72792230
Molecular FormulaC22H24O10
Molecular Weight448.42 g/mol
Exact Mass448.14
IUPAC Name[6-(4-acetyl-2-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate
SMILESCOc1cc(C(C)=O)ccc1OC1OC(COC(=O)c2ccc(O)cc2)C(O)C(O)C1O
InChIInChI=1S/C22H24O10/c1-11(23)13-5-8-15(16(9-13)29-2)31-22-20(27)19(26)18(25)17(32-22)10-30-21(28)12-3-6-14(24)7-4-12/h3-9,17-20,22,24-27H,10H2,1-2H3
InChIKeyRAVXJUVWDPLEKN-UHFFFAOYSA-N
XLogP0.65
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.42
LogP ≤ 50.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze [6-(4-acetyl-2-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate 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

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-2-methoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
CID 86337936
1-[3-methoxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 67742033
[3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl]methyl benzoate
CID 162932292
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]oxyoxan-2-yl]methyl 3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 162996724
2-hydroxy-6-[3,4,5-trihydroxy-6-[(4-hydroxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid
CID 162817420
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-3-methoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate
CID 71496293
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[4-[(2R,3R)-4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy]oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate
CID 163079231
[(2R,3S,4S,5R,6S)-6-[4-[(3S,3aR,6S,6aR)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate
CID 78319676
4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid
CID 15178252
[3,4,5-trihydroxy-6-(7-hydroxy-2-oxochromen-6-yl)oxyoxan-2-yl]methyl 3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 73307032
[(2R,3S,4S,5R,6S)-6-(2-formyl-4-hydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
CID 57409244
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(2S)-1-hydroxypropan-2-yl]-2-methoxyphenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 163011344

Frequently Asked Questions

What is the IUPAC name of [6-(4-acetyl-2-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate?
The IUPAC name of [6-(4-acetyl-2-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate (CID 72792230) is [6-(4-acetyl-2-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate.
What is the SMILES notation for [6-(4-acetyl-2-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate?
The canonical SMILES for [6-(4-acetyl-2-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate is COc1cc(C(C)=O)ccc1OC1OC(COC(=O)c2ccc(O)cc2)C(O)C(O)C1O.
What is the InChIKey of [6-(4-acetyl-2-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate?
The InChIKey is RAVXJUVWDPLEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O10/c1-11(23)13-5-8-15(16(9-13)29-2)31-22-20(27)19(26)18(25)17(32-22)10-30-21(28)12-3-6-14(24)7-4-12/h3-9,17-20,22,24-27H,10H2,1-2H3.
What are the key properties of [6-(4-acetyl-2-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate?
[6-(4-acetyl-2-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate has a molecular weight of 448.42 g/mol, XLogP of 0.65, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-acetyl-2-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate is sourced from PubChem (CID 72792230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).