1-[2-hydroxy-4,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]-2-methylpropan-1-one

C22H32O14 — CID 24990278

IUPAC1-[2-hydroxy-4,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]-2-methylpropan-1-one
SMILESCC(C)C(=O)c1c(O)cc(OC2OC(CO)C(O)C(O)C2O)cc1OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C22H32O14/c1-7(2)14(26)13-9(25)3-8(33-21-19(31)17(29)15(27)11(5-23)35-21)4-10(13)34-22-20(32)18(30)16(28)12(6-24)36-22/h3-4,7,11-12,15-25,27-32H,5-6H2,1-2H3
InChIKeyNUDAXLZRHWFRGH-UHFFFAOYSA-N
MW520.48 g/mol
LogP-3.41
Rot. Bonds8

About 1-[2-hydroxy-4,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]-2-methylpropan-1-one

1-[2-hydroxy-4,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]-2-methylpropan-1-one (PubChem CID 24990278) has the molecular formula C22H32O14 and a molecular weight of 520.48 g/mol. Its IUPAC name is 1-[2-hydroxy-4,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[2-hydroxy-4,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]-2-methylpropan-1-one
PubChem CID24990278
Molecular FormulaC22H32O14
Molecular Weight520.48 g/mol
Exact Mass520.18
IUPAC Name1-[2-hydroxy-4,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]-2-methylpropan-1-one
SMILESCC(C)C(=O)c1c(O)cc(OC2OC(CO)C(O)C(O)C2O)cc1OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C22H32O14/c1-7(2)14(26)13-9(25)3-8(33-21-19(31)17(29)15(27)11(5-23)35-21)4-10(13)34-22-20(32)18(30)16(28)12(6-24)36-22/h3-4,7,11-12,15-25,27-32H,5-6H2,1-2H3
InChIKeyNUDAXLZRHWFRGH-UHFFFAOYSA-N
XLogP-3.41
TPSA236.06 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500520.48
LogP ≤ 5-3.41
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

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Related Compounds

1-[2,6-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-methylpropan-1-one
CID 5326318
1-[2,4-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-methylbutan-1-one
CID 5323592
1-[2,4-dihydroxy-6-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 124869947
1-[2,4-dihydroxy-6-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-methylbutan-1-one
CID 11417410
[2-hydroxy-4-methoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-(4-hydroxyphenyl)methanone
CID 102522871
(Z)-1-[2-hydroxy-4,6-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 177423068
2-benzyl-6-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 163025484
2-hydroxy-6-methyl-4-[(4S)-3,4,5-trihydroxy-6-[[(4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybenzoic acid
CID 135023250
(E)-1-[2-hydroxy-6-methoxy-4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
CID 42607623
[2,4-dihydroxy-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-phenylmethanone
CID 162864270
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
2-(hydroxymethyl)-6-[4-methyl-3,5-di(propan-2-yl)phenoxy]oxane-3,4,5-triol
CID 23403378

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-4,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]-2-methylpropan-1-one?
The IUPAC name of 1-[2-hydroxy-4,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]-2-methylpropan-1-one (CID 24990278) is 1-[2-hydroxy-4,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[2-hydroxy-4,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]-2-methylpropan-1-one?
The canonical SMILES for 1-[2-hydroxy-4,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]-2-methylpropan-1-one is CC(C)C(=O)c1c(O)cc(OC2OC(CO)C(O)C(O)C2O)cc1OC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 1-[2-hydroxy-4,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]-2-methylpropan-1-one?
The InChIKey is NUDAXLZRHWFRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O14/c1-7(2)14(26)13-9(25)3-8(33-21-19(31)17(29)15(27)11(5-23)35-21)4-10(13)34-22-20(32)18(30)16(28)12(6-24)36-22/h3-4,7,11-12,15-25,27-32H,5-6H2,1-2H3.
What are the key properties of 1-[2-hydroxy-4,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]-2-methylpropan-1-one?
1-[2-hydroxy-4,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]-2-methylpropan-1-one has a molecular weight of 520.48 g/mol, XLogP of -3.41, 8 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-4,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]-2-methylpropan-1-one is sourced from PubChem (CID 24990278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).