1-[5-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-yl]ethanone

C12H18O9 — CID 156581126

IUPAC1-[5-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-yl]ethanone
SMILESCC(=O)C1(O)C=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CO1
InChIInChI=1S/C12H18O9/c1-5(14)12(18)2-6(4-19-12)20-11-10(17)9(16)8(15)7(3-13)21-11/h2,7-11,13,15-18H,3-4H2,1H3/t7-,8-,9+,10-,11-,12?/m1/s1
InChIKeyBWBYOMWIDCKMAI-LNMZYWNMSA-N
MW306.27 g/mol
LogP-3.01
Rot. Bonds4

About 1-[5-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-yl]ethanone

1-[5-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-yl]ethanone (PubChem CID 156581126) has the molecular formula C12H18O9 and a molecular weight of 306.27 g/mol. Its IUPAC name is 1-[5-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-yl]ethanone.

Molecular Properties

Compound Name1-[5-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-yl]ethanone
PubChem CID156581126
Molecular FormulaC12H18O9
Molecular Weight306.27 g/mol
Exact Mass306.10
IUPAC Name1-[5-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-yl]ethanone
SMILESCC(=O)C1(O)C=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CO1
InChIInChI=1S/C12H18O9/c1-5(14)12(18)2-6(4-19-12)20-11-10(17)9(16)8(15)7(3-13)21-11/h2,7-11,13,15-18H,3-4H2,1H3/t7-,8-,9+,10-,11-,12?/m1/s1
InChIKeyBWBYOMWIDCKMAI-LNMZYWNMSA-N
XLogP-3.01
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 5-3.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] acetate
CID 162885041
1-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 91496230
1-[2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 93286315
(2S)-2-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one
CID 3050415
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 91598575
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate
CID 14859665
acetic acid;(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-iodophenoxy)oxane-3,4,5-triol
CID 175384711
[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] formate
CID 174303311
(3S,6R)-2-(hydroxymethyl)-6-[4-[4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenoxy]oxane-3,4,5-triol
CID 134423364
1-[3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 71593490
2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane
CID 159395031
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 51579139

Frequently Asked Questions

What is the IUPAC name of 1-[5-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-yl]ethanone?
The IUPAC name of 1-[5-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-yl]ethanone (CID 156581126) is 1-[5-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-yl]ethanone.
What is the SMILES notation for 1-[5-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-yl]ethanone?
The canonical SMILES for 1-[5-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-yl]ethanone is CC(=O)C1(O)C=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CO1.
What is the InChIKey of 1-[5-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-yl]ethanone?
The InChIKey is BWBYOMWIDCKMAI-LNMZYWNMSA-N. The full InChI is InChI=1S/C12H18O9/c1-5(14)12(18)2-6(4-19-12)20-11-10(17)9(16)8(15)7(3-13)21-11/h2,7-11,13,15-18H,3-4H2,1H3/t7-,8-,9+,10-,11-,12?/m1/s1.
What are the key properties of 1-[5-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-yl]ethanone?
1-[5-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-yl]ethanone has a molecular weight of 306.27 g/mol, XLogP of -3.01, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-yl]ethanone is sourced from PubChem (CID 156581126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).