(3R,4R,5R)-5-[(4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,7-trihydroxyheptan-2-one;ethane

C15H30O9 — CID 145109494

IUPAC(3R,4R,5R)-5-[(4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,7-trihydroxyheptan-2-one;ethane
SMILESCC.CC(=O)[C@H](O)[C@@H](O)[C@@H](CCO)OC1C[C@@H](O)[C@@H](O)[C@@H](CO)O1
InChIInChI=1S/C13H24O9.C2H6/c1-6(16)11(18)13(20)8(2-3-14)21-10-4-7(17)12(19)9(5-15)22-10;1-2/h7-15,17-20H,2-5H2,1H3;1-2H3/t7-,8-,9-,10?,11+,12-,13+;/m1./s1
InChIKeyFQJQUZBDDXMDTA-KWIAXODRSA-N
MW354.40 g/mol
LogP-2.08
Rot. Bonds8

About (3R,4R,5R)-5-[(4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,7-trihydroxyheptan-2-one;ethane

(3R,4R,5R)-5-[(4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,7-trihydroxyheptan-2-one;ethane (PubChem CID 145109494) has the molecular formula C15H30O9 and a molecular weight of 354.40 g/mol. Its IUPAC name is (3R,4R,5R)-5-[(4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,7-trihydroxyheptan-2-one;ethane.

Molecular Properties

Compound Name(3R,4R,5R)-5-[(4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,7-trihydroxyheptan-2-one;ethane
PubChem CID145109494
Molecular FormulaC15H30O9
Molecular Weight354.40 g/mol
Exact Mass354.19
IUPAC Name(3R,4R,5R)-5-[(4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,7-trihydroxyheptan-2-one;ethane
SMILESCC.CC(=O)[C@H](O)[C@@H](O)[C@@H](CCO)OC1C[C@@H](O)[C@@H](O)[C@@H](CO)O1
InChIInChI=1S/C13H24O9.C2H6/c1-6(16)11(18)13(20)8(2-3-14)21-10-4-7(17)12(19)9(5-15)22-10;1-2/h7-15,17-20H,2-5H2,1H3;1-2H3/t7-,8-,9-,10?,11+,12-,13+;/m1./s1
InChIKeyFQJQUZBDDXMDTA-KWIAXODRSA-N
XLogP-2.08
TPSA156.91 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.40
LogP ≤ 5-2.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (3R,4R,5R)-5-[(4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,7-trihydroxyheptan-2-one;ethane with MolForge

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Related Compounds

(2R,3S,4R,6S)-6-butan-2-yloxy-2-(hydroxymethyl)oxane-3,4-diol
CID 102217415
[(4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate
CID 44608559
3-[(2R,6S)-4,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxybutanamide
CID 142588216
(3S,4S,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
CID 58863017
(2R,3S,4R)-6-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 146216338
(2R,3S,4R,6S)-6-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 123765086
6-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one
CID 178052000
4-[2-[(2R,4R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]pentanamide
CID 126510691
2-(hydroxymethyl)-6-propoxyoxane-3,4-diol
CID 154980808
ethane;2-(hydroxymethyl)-6-pentoxyoxane-3,4-diol
CID 145127293
(2R,4R)-6-aminooxy-2-(hydroxymethyl)oxane-3,4-diol
CID 176683102
(3S,6R)-6-(2,3-dihydroxypropoxy)-2-(hydroxymethyl)oxane-3,4-diol
CID 71098378

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-5-[(4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,7-trihydroxyheptan-2-one;ethane?
The IUPAC name of (3R,4R,5R)-5-[(4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,7-trihydroxyheptan-2-one;ethane (CID 145109494) is (3R,4R,5R)-5-[(4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,7-trihydroxyheptan-2-one;ethane.
What is the SMILES notation for (3R,4R,5R)-5-[(4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,7-trihydroxyheptan-2-one;ethane?
The canonical SMILES for (3R,4R,5R)-5-[(4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,7-trihydroxyheptan-2-one;ethane is CC.CC(=O)[C@H](O)[C@@H](O)[C@@H](CCO)OC1C[C@@H](O)[C@@H](O)[C@@H](CO)O1.
What is the InChIKey of (3R,4R,5R)-5-[(4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,7-trihydroxyheptan-2-one;ethane?
The InChIKey is FQJQUZBDDXMDTA-KWIAXODRSA-N. The full InChI is InChI=1S/C13H24O9.C2H6/c1-6(16)11(18)13(20)8(2-3-14)21-10-4-7(17)12(19)9(5-15)22-10;1-2/h7-15,17-20H,2-5H2,1H3;1-2H3/t7-,8-,9-,10?,11+,12-,13+;/m1./s1.
What are the key properties of (3R,4R,5R)-5-[(4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,7-trihydroxyheptan-2-one;ethane?
(3R,4R,5R)-5-[(4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,7-trihydroxyheptan-2-one;ethane has a molecular weight of 354.40 g/mol, XLogP of -2.08, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-5-[(4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,7-trihydroxyheptan-2-one;ethane is sourced from PubChem (CID 145109494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).