1,2,5,6-tetrahydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-4-one

C13H24O11 — CID 123778078

IUPAC1,2,5,6-tetrahydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-4-one
SMILESCC(O)C(O)C(=O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO
InChIInChI=1S/C13H24O11/c1-4(16)7(18)10(21)12(5(17)2-14)24-13-11(22)9(20)8(19)6(3-15)23-13/h4-9,11-20,22H,2-3H2,1H3
InChIKeyAYOJDARSDSSCSD-UHFFFAOYSA-N
MW356.32 g/mol
LogP-5.16
Rot. Bonds8

About 1,2,5,6-tetrahydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-4-one

1,2,5,6-tetrahydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-4-one (PubChem CID 123778078) has the molecular formula C13H24O11 and a molecular weight of 356.32 g/mol. Its IUPAC name is 1,2,5,6-tetrahydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-4-one.

Molecular Properties

Compound Name1,2,5,6-tetrahydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-4-one
PubChem CID123778078
Molecular FormulaC13H24O11
Molecular Weight356.32 g/mol
Exact Mass356.13
IUPAC Name1,2,5,6-tetrahydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-4-one
SMILESCC(O)C(O)C(=O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO
InChIInChI=1S/C13H24O11/c1-4(16)7(18)10(21)12(5(17)2-14)24-13-11(22)9(20)8(19)6(3-15)23-13/h4-9,11-20,22H,2-3H2,1H3
InChIKeyAYOJDARSDSSCSD-UHFFFAOYSA-N
XLogP-5.16
TPSA197.37 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500356.32
LogP ≤ 5-5.16
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Analyze 1,2,5,6-tetrahydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,4R,5R)-1,2,5,6-tetrahydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-3-one
CID 56615082
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-(1,2,4-trihydroxypentan-3-yloxy)oxane-3,4,5-triol
CID 18639325
(2R,3S,4R,5S)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,5-tetrol
CID 147102507
(2R,3S,4R,5R)-4,5,6-trihydroxy-2,3-bis[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanoic acid
CID 3081214
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S,3S)-1,3,4-trihydroxybutan-2-yl]oxyoxane-3,4,5-triol
CID 162854899
(2S,4R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentane-1,2,4,5-tetrol
CID 121434245
2,3,5,6-tetrahydroxy-4-[(2R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid
CID 45107579
(2S,3R,4S,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid
CID 134715556
(3S,4R,5R)-1,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one
CID 3037557
(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid
CID 90472389
1,6-dihydroxy-4-(hydroxyamino)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptane-2,5-dione
CID 123484235
(2S)-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
CID 102024646

Frequently Asked Questions

What is the IUPAC name of 1,2,5,6-tetrahydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-4-one?
The IUPAC name of 1,2,5,6-tetrahydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-4-one (CID 123778078) is 1,2,5,6-tetrahydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-4-one.
What is the SMILES notation for 1,2,5,6-tetrahydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-4-one?
The canonical SMILES for 1,2,5,6-tetrahydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-4-one is CC(O)C(O)C(=O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO.
What is the InChIKey of 1,2,5,6-tetrahydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-4-one?
The InChIKey is AYOJDARSDSSCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O11/c1-4(16)7(18)10(21)12(5(17)2-14)24-13-11(22)9(20)8(19)6(3-15)23-13/h4-9,11-20,22H,2-3H2,1H3.
What are the key properties of 1,2,5,6-tetrahydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-4-one?
1,2,5,6-tetrahydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-4-one has a molecular weight of 356.32 g/mol, XLogP of -5.16, 8 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,5,6-tetrahydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-4-one is sourced from PubChem (CID 123778078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).