1-[2-hydroxy-4-methoxy-6-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]ethanone

C16H22O8 — CID 70024043

IUPAC1-[2-hydroxy-4-methoxy-6-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]ethanone
SMILESCOc1cc(O)c(C(C)=O)c(C[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIInChI=1S/C16H22O8/c1-7(18)13-8(3-9(23-2)5-10(13)19)4-11-14(20)16(22)15(21)12(6-17)24-11/h3,5,11-12,14-17,19-22H,4,6H2,1-2H3/t11-,12+,14-,15+,16+/m0/s1
InChIKeyCKCNCIDOGXUSMP-FHXAZYNBSA-N
MW342.34 g/mol
LogP-1.01
Rot. Bonds5

About 1-[2-hydroxy-4-methoxy-6-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]ethanone

1-[2-hydroxy-4-methoxy-6-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]ethanone (PubChem CID 70024043) has the molecular formula C16H22O8 and a molecular weight of 342.34 g/mol. Its IUPAC name is 1-[2-hydroxy-4-methoxy-6-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-hydroxy-4-methoxy-6-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]ethanone
PubChem CID70024043
Molecular FormulaC16H22O8
Molecular Weight342.34 g/mol
Exact Mass342.13
IUPAC Name1-[2-hydroxy-4-methoxy-6-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]ethanone
SMILESCOc1cc(O)c(C(C)=O)c(C[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIInChI=1S/C16H22O8/c1-7(18)13-8(3-9(23-2)5-10(13)19)4-11-14(20)16(22)15(21)12(6-17)24-11/h3,5,11-12,14-17,19-22H,4,6H2,1-2H3/t11-,12+,14-,15+,16+/m0/s1
InChIKeyCKCNCIDOGXUSMP-FHXAZYNBSA-N
XLogP-1.01
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 5-1.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

1-[2,4-dihydroxy-6-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 124869947
[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
1-[2,6-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-methylpropan-1-one
CID 5326318
3-[(2-acetyl-3,5-dihydroxyphenyl)methyl]-8-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroisochromen-1-one
CID 146116026
(2R,3S,4R,5R)-2-(hydroxymethyl)-6-[(2-methoxyphenyl)methyl]oxane-3,4,5-triol
CID 25183839
1-[6-hydroxy-2-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12,13,14,15,16,17-hexahydro-11H-cyclopenta[a]phenanthren-7-yl]ethanone
CID 162832827
1-[2-hydroxy-4,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]-2-methylpropan-1-one
CID 24990278
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
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[(3,4,5-trimethoxyphenyl)methyl]oxane-3,4,5-triol
CID 141165728
1-(3,5-dimethoxyphenyl)-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone
CID 56983973
(E)-1-[2,6-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one
CID 10983454
1-[4-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-methoxyphenyl]ethanone
CID 46930233

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-4-methoxy-6-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]ethanone?
The IUPAC name of 1-[2-hydroxy-4-methoxy-6-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]ethanone (CID 70024043) is 1-[2-hydroxy-4-methoxy-6-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]ethanone.
What is the SMILES notation for 1-[2-hydroxy-4-methoxy-6-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]ethanone?
The canonical SMILES for 1-[2-hydroxy-4-methoxy-6-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]ethanone is COc1cc(O)c(C(C)=O)c(C[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1.
What is the InChIKey of 1-[2-hydroxy-4-methoxy-6-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]ethanone?
The InChIKey is CKCNCIDOGXUSMP-FHXAZYNBSA-N. The full InChI is InChI=1S/C16H22O8/c1-7(18)13-8(3-9(23-2)5-10(13)19)4-11-14(20)16(22)15(21)12(6-17)24-11/h3,5,11-12,14-17,19-22H,4,6H2,1-2H3/t11-,12+,14-,15+,16+/m0/s1.
What are the key properties of 1-[2-hydroxy-4-methoxy-6-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]ethanone?
1-[2-hydroxy-4-methoxy-6-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]ethanone has a molecular weight of 342.34 g/mol, XLogP of -1.01, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-4-methoxy-6-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]ethanone is sourced from PubChem (CID 70024043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).