[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-hydroxy-4-(3-oxobutyl)phenoxy]oxan-3-yl] 4-hydroxybenzoate

C23H26O10 — CID 85235549

IUPAC[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-hydroxy-4-(3-oxobutyl)phenoxy]oxan-3-yl] 4-hydroxybenzoate
SMILESCC(=O)CCc1ccc(OC2OC(CO)C(O)C(O)C2OC(=O)c2ccc(O)cc2)c(O)c1
InChIInChI=1S/C23H26O10/c1-12(25)2-3-13-4-9-17(16(27)10-13)31-23-21(20(29)19(28)18(11-24)32-23)33-22(30)14-5-7-15(26)8-6-14/h4-10,18-21,23-24,26-29H,2-3,11H2,1H3
InChIKeyJZRKNIFBJUEAOD-UHFFFAOYSA-N
MW462.45 g/mol
LogP0.66
Rot. Bonds8

About [4,5-dihydroxy-6-(hydroxymethyl)-2-[2-hydroxy-4-(3-oxobutyl)phenoxy]oxan-3-yl] 4-hydroxybenzoate

[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-hydroxy-4-(3-oxobutyl)phenoxy]oxan-3-yl] 4-hydroxybenzoate (PubChem CID 85235549) has the molecular formula C23H26O10 and a molecular weight of 462.45 g/mol. Its IUPAC name is [4,5-dihydroxy-6-(hydroxymethyl)-2-[2-hydroxy-4-(3-oxobutyl)phenoxy]oxan-3-yl] 4-hydroxybenzoate.

Molecular Properties

Compound Name[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-hydroxy-4-(3-oxobutyl)phenoxy]oxan-3-yl] 4-hydroxybenzoate
PubChem CID85235549
Molecular FormulaC23H26O10
Molecular Weight462.45 g/mol
Exact Mass462.15
IUPAC Name[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-hydroxy-4-(3-oxobutyl)phenoxy]oxan-3-yl] 4-hydroxybenzoate
SMILESCC(=O)CCc1ccc(OC2OC(CO)C(O)C(O)C2OC(=O)c2ccc(O)cc2)c(O)c1
InChIInChI=1S/C23H26O10/c1-12(25)2-3-13-4-9-17(16(27)10-13)31-23-21(20(29)19(28)18(11-24)32-23)33-22(30)14-5-7-15(26)8-6-14/h4-10,18-21,23-24,26-29H,2-3,11H2,1H3
InChIKeyJZRKNIFBJUEAOD-UHFFFAOYSA-N
XLogP0.66
TPSA162.98 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 50.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

[2-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-hydroxybenzoate
CID 85355170
[(2R,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-2-oxoethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-hydroxybenzoate
CID 177496277
[2-[(2S,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxyphenyl]methyl benzoate
CID 122396073
methyl 3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]propanoate
CID 162977244
1-[2,6-dihydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one
CID 68519297
1-[4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one
CID 137440192
2-[3-hydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetic acid
CID 101411350
[(2R,3S,4S,5R,6S)-5-acetyloxy-6-[3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4-dihydroxyoxan-2-yl]methyl acetate
CID 171337357
1-[4-[(4S,6R)-3-[(2S,3R,4R,5R,6S)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one
CID 58005025
1-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(5-hydroxy-3,4,6-trimethyloxan-2-yl)oxyoxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one
CID 138506348
1-[4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one;hydrate
CID 140861861
1-[2,4-dihydroxy-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one
CID 7059602

Frequently Asked Questions

What is the IUPAC name of [4,5-dihydroxy-6-(hydroxymethyl)-2-[2-hydroxy-4-(3-oxobutyl)phenoxy]oxan-3-yl] 4-hydroxybenzoate?
The IUPAC name of [4,5-dihydroxy-6-(hydroxymethyl)-2-[2-hydroxy-4-(3-oxobutyl)phenoxy]oxan-3-yl] 4-hydroxybenzoate (CID 85235549) is [4,5-dihydroxy-6-(hydroxymethyl)-2-[2-hydroxy-4-(3-oxobutyl)phenoxy]oxan-3-yl] 4-hydroxybenzoate.
What is the SMILES notation for [4,5-dihydroxy-6-(hydroxymethyl)-2-[2-hydroxy-4-(3-oxobutyl)phenoxy]oxan-3-yl] 4-hydroxybenzoate?
The canonical SMILES for [4,5-dihydroxy-6-(hydroxymethyl)-2-[2-hydroxy-4-(3-oxobutyl)phenoxy]oxan-3-yl] 4-hydroxybenzoate is CC(=O)CCc1ccc(OC2OC(CO)C(O)C(O)C2OC(=O)c2ccc(O)cc2)c(O)c1.
What is the InChIKey of [4,5-dihydroxy-6-(hydroxymethyl)-2-[2-hydroxy-4-(3-oxobutyl)phenoxy]oxan-3-yl] 4-hydroxybenzoate?
The InChIKey is JZRKNIFBJUEAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O10/c1-12(25)2-3-13-4-9-17(16(27)10-13)31-23-21(20(29)19(28)18(11-24)32-23)33-22(30)14-5-7-15(26)8-6-14/h4-10,18-21,23-24,26-29H,2-3,11H2,1H3.
What are the key properties of [4,5-dihydroxy-6-(hydroxymethyl)-2-[2-hydroxy-4-(3-oxobutyl)phenoxy]oxan-3-yl] 4-hydroxybenzoate?
[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-hydroxy-4-(3-oxobutyl)phenoxy]oxan-3-yl] 4-hydroxybenzoate has a molecular weight of 462.45 g/mol, XLogP of 0.66, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-dihydroxy-6-(hydroxymethyl)-2-[2-hydroxy-4-(3-oxobutyl)phenoxy]oxan-3-yl] 4-hydroxybenzoate is sourced from PubChem (CID 85235549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).