(4R,5S,6R,7R)-2,4,5,6,7,8-hexahydroxyoctan-3-one

C8H16O7 — CID 174187958

IUPAC(4R,5S,6R,7R)-2,4,5,6,7,8-hexahydroxyoctan-3-one
SMILESCC(O)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C8H16O7/c1-3(10)5(12)7(14)8(15)6(13)4(11)2-9/h3-4,6-11,13-15H,2H2,1H3/t3?,4-,6-,7+,8+/m1/s1
InChIKeySJVPSUIHQDCJIN-ZNTSRPOGSA-N
MW224.21 g/mol
LogP-3.63
Rot. Bonds6

About (4R,5S,6R,7R)-2,4,5,6,7,8-hexahydroxyoctan-3-one

(4R,5S,6R,7R)-2,4,5,6,7,8-hexahydroxyoctan-3-one (PubChem CID 174187958) has the molecular formula C8H16O7 and a molecular weight of 224.21 g/mol. Its IUPAC name is (4R,5S,6R,7R)-2,4,5,6,7,8-hexahydroxyoctan-3-one.

Molecular Properties

Compound Name(4R,5S,6R,7R)-2,4,5,6,7,8-hexahydroxyoctan-3-one
PubChem CID174187958
Molecular FormulaC8H16O7
Molecular Weight224.21 g/mol
Exact Mass224.09
IUPAC Name(4R,5S,6R,7R)-2,4,5,6,7,8-hexahydroxyoctan-3-one
SMILESCC(O)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C8H16O7/c1-3(10)5(12)7(14)8(15)6(13)4(11)2-9/h3-4,6-11,13-15H,2H2,1H3/t3?,4-,6-,7+,8+/m1/s1
InChIKeySJVPSUIHQDCJIN-ZNTSRPOGSA-N
XLogP-3.63
TPSA138.45 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500224.21
LogP ≤ 5-3.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (4R,5S,6R,7R)-2,4,5,6,7,8-hexahydroxyoctan-3-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,3R,4R,5S,6R,8S,9R,10R,11S,12R,13R)-1,2,3,4,5,6,8,9,10,11,12,13-dodecahydroxytetradecan-7-one
CID 54524447
(4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-2-methyloctan-3-one
CID 139765414
(2S,3R,4S,6S,7S,8R,9R)-1,2,3,4,6,7,8,9-octahydroxydecan-5-one
CID 56619103
(2R,3R,4S,5R,8R,9S,10R,11R)-1,2,3,4,5,8,9,10,11-nonahydroxydodecane-6,7-dione
CID 21336140
(2R,3R,4R,6R,7R,8S)-1,2,3,4,6,7,8,9-octahydroxynonan-5-one
CID 54572556
calcium;2-hydroxypropanoate;2,3,4,5,6-pentahydroxyhexanoate
CID 11244225
(3S,4R,5S,6S)-3,4,5,6,7-pentahydroxyheptan-2-one
CID 122415477
3,4,5,6,7,8-hexahydroxyoctan-2-one
CID 88547731
3,4,5,6,7-pentahydroxyheptan-2-one;hydrate
CID 174796405
(3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 11479470
hexane-1,2,3,4,5,6-hexol;2,3,4,5,6-pentahydroxyhexanoic acid
CID 174726112
(3S,4R,5R)-1,1,3,4,5,6-hexahydroxyhexan-2-one
CID 150795410

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R,7R)-2,4,5,6,7,8-hexahydroxyoctan-3-one?
The IUPAC name of (4R,5S,6R,7R)-2,4,5,6,7,8-hexahydroxyoctan-3-one (CID 174187958) is (4R,5S,6R,7R)-2,4,5,6,7,8-hexahydroxyoctan-3-one.
What is the SMILES notation for (4R,5S,6R,7R)-2,4,5,6,7,8-hexahydroxyoctan-3-one?
The canonical SMILES for (4R,5S,6R,7R)-2,4,5,6,7,8-hexahydroxyoctan-3-one is CC(O)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (4R,5S,6R,7R)-2,4,5,6,7,8-hexahydroxyoctan-3-one?
The InChIKey is SJVPSUIHQDCJIN-ZNTSRPOGSA-N. The full InChI is InChI=1S/C8H16O7/c1-3(10)5(12)7(14)8(15)6(13)4(11)2-9/h3-4,6-11,13-15H,2H2,1H3/t3?,4-,6-,7+,8+/m1/s1.
What are the key properties of (4R,5S,6R,7R)-2,4,5,6,7,8-hexahydroxyoctan-3-one?
(4R,5S,6R,7R)-2,4,5,6,7,8-hexahydroxyoctan-3-one has a molecular weight of 224.21 g/mol, XLogP of -3.63, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6R,7R)-2,4,5,6,7,8-hexahydroxyoctan-3-one is sourced from PubChem (CID 174187958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).