4-[[4-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxy]-3-benzyl-3-hydroxy-4-oxobutanoic acid

C26H30O12 — CID 162881801

IUPAC4-[[4-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxy]-3-benzyl-3-hydroxy-4-oxobutanoic acid
SMILESCC(=O)OCC1OC(Oc2ccc(COC(=O)C(O)(CC(=O)O)Cc3ccccc3)cc2)C(O)C(O)C1O
InChIInChI=1S/C26H30O12/c1-15(27)35-14-19-21(30)22(31)23(32)24(38-19)37-18-9-7-17(8-10-18)13-36-25(33)26(34,12-20(28)29)11-16-5-3-2-4-6-16/h2-10,19,21-24,30-32,34H,11-14H2,1H3,(H,28,29)
InChIKeyLTXGRPVFRQNDKG-UHFFFAOYSA-N
MW534.51 g/mol
LogP-0.07
Rot. Bonds11

About 4-[[4-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxy]-3-benzyl-3-hydroxy-4-oxobutanoic acid

4-[[4-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxy]-3-benzyl-3-hydroxy-4-oxobutanoic acid (PubChem CID 162881801) has the molecular formula C26H30O12 and a molecular weight of 534.51 g/mol. Its IUPAC name is 4-[[4-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxy]-3-benzyl-3-hydroxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[4-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxy]-3-benzyl-3-hydroxy-4-oxobutanoic acid
PubChem CID162881801
Molecular FormulaC26H30O12
Molecular Weight534.51 g/mol
Exact Mass534.17
IUPAC Name4-[[4-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxy]-3-benzyl-3-hydroxy-4-oxobutanoic acid
SMILESCC(=O)OCC1OC(Oc2ccc(COC(=O)C(O)(CC(=O)O)Cc3ccccc3)cc2)C(O)C(O)C1O
InChIInChI=1S/C26H30O12/c1-15(27)35-14-19-21(30)22(31)23(32)24(38-19)37-18-9-7-17(8-10-18)13-36-25(33)26(34,12-20(28)29)11-16-5-3-2-4-6-16/h2-10,19,21-24,30-32,34H,11-14H2,1H3,(H,28,29)
InChIKeyLTXGRPVFRQNDKG-UHFFFAOYSA-N
XLogP-0.07
TPSA189.28 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.51
LogP ≤ 5-0.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 4-[[4-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxy]-3-benzyl-3-hydroxy-4-oxobutanoic acid 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

3-hydroxy-3-[(4-hydroxyphenyl)methyl]-4-oxo-4-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]butanoic acid
CID 162863212
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl acetate
CID 5315513
1-O-[[4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 4-O-[[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-[(2R,3R,4R,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-3,5-dihydroxyoxan-2-yl]oxy-2-(2-methylpropyl)butanedioate
CID 162994167
[4-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (2R,3R)-2,3-dihydroxy-2-[(4-hydroxyphenyl)methyl]butanoate
CID 95790001
[4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (2S,3S)-2,3-dihydroxy-2-[(4-hydroxyphenyl)methyl]butanoate
CID 124905231
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl acetate
CID 11209634
1-O-[[4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 4-O-[[4-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,5-dihydroxy-4-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-2-(2-methylpropyl)butanedioate
CID 163054258
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-[[4-(2-phenylmethoxyethyl)phenyl]methyl]phenoxy]oxan-2-yl]methyl acetate
CID 68874234
[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[[4-(2-phenylmethoxyethyl)phenyl]methyl]phenoxy]oxan-2-yl]methyl acetate
CID 91493814
2,2-dimethyl-3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methoxy]propanoic acid
CID 163101282
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-phenylmethoxyphenoxy)oxan-2-yl]methyl acetate
CID 14837931
[(2R,3S,4R,5R,6S)-3,4-dihydroxy-6-methoxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 11089954

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxy]-3-benzyl-3-hydroxy-4-oxobutanoic acid?
The IUPAC name of 4-[[4-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxy]-3-benzyl-3-hydroxy-4-oxobutanoic acid (CID 162881801) is 4-[[4-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxy]-3-benzyl-3-hydroxy-4-oxobutanoic acid.
What is the SMILES notation for 4-[[4-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxy]-3-benzyl-3-hydroxy-4-oxobutanoic acid?
The canonical SMILES for 4-[[4-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxy]-3-benzyl-3-hydroxy-4-oxobutanoic acid is CC(=O)OCC1OC(Oc2ccc(COC(=O)C(O)(CC(=O)O)Cc3ccccc3)cc2)C(O)C(O)C1O.
What is the InChIKey of 4-[[4-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxy]-3-benzyl-3-hydroxy-4-oxobutanoic acid?
The InChIKey is LTXGRPVFRQNDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O12/c1-15(27)35-14-19-21(30)22(31)23(32)24(38-19)37-18-9-7-17(8-10-18)13-36-25(33)26(34,12-20(28)29)11-16-5-3-2-4-6-16/h2-10,19,21-24,30-32,34H,11-14H2,1H3,(H,28,29).
What are the key properties of 4-[[4-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxy]-3-benzyl-3-hydroxy-4-oxobutanoic acid?
4-[[4-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxy]-3-benzyl-3-hydroxy-4-oxobutanoic acid has a molecular weight of 534.51 g/mol, XLogP of -0.07, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxy]-3-benzyl-3-hydroxy-4-oxobutanoic acid is sourced from PubChem (CID 162881801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).