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

C8H16O6 — CID 141162248

IUPAC(5R,6S,7R)-3,5,6,7,8-pentahydroxyoctan-4-one
SMILESCCC(O)C(=O)[C@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C8H16O6/c1-2-4(10)6(12)8(14)7(13)5(11)3-9/h4-5,7-11,13-14H,2-3H2,1H3/t4?,5-,7+,8+/m1/s1
InChIKeyZDGLJWKFSUNQQE-QIOPAJBRSA-N
MW208.21 g/mol
LogP-2.60
Rot. Bonds6

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

(5R,6S,7R)-3,5,6,7,8-pentahydroxyoctan-4-one (PubChem CID 141162248) has the molecular formula C8H16O6 and a molecular weight of 208.21 g/mol. Its IUPAC name is (5R,6S,7R)-3,5,6,7,8-pentahydroxyoctan-4-one.

Molecular Properties

Compound Name(5R,6S,7R)-3,5,6,7,8-pentahydroxyoctan-4-one
PubChem CID141162248
Molecular FormulaC8H16O6
Molecular Weight208.21 g/mol
Exact Mass208.09
IUPAC Name(5R,6S,7R)-3,5,6,7,8-pentahydroxyoctan-4-one
SMILESCCC(O)C(=O)[C@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C8H16O6/c1-2-4(10)6(12)8(14)7(13)5(11)3-9/h4-5,7-11,13-14H,2-3H2,1H3/t4?,5-,7+,8+/m1/s1
InChIKeyZDGLJWKFSUNQQE-QIOPAJBRSA-N
XLogP-2.60
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 5-2.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (5R,6S,7R)-3,5,6,7,8-pentahydroxyoctan-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

(2R,3S,4S)-1,2,3,4,6-pentahydroxynonan-5-one
CID 141070842
(2R,3R,4R,6R,7R,8S)-1,2,3,4,6,7,8,9-octahydroxynonan-5-one
CID 54572556
(3S,4R,5R)-1,1,3,4,5,6-hexahydroxyhexan-2-one
CID 150795410
(6S,7R,8R)-4,6,7,8,9-pentahydroxy-2-methyl-5-oxononanoic acid
CID 54138203
(2S,3R,4S,6S,7S,8R,9R)-1,2,3,4,6,7,8,9-octahydroxydecan-5-one
CID 56619103
(3R,4S,5R)-1-ethoxy-1,3,4,5,6-pentahydroxyhexan-2-one
CID 141107730
(3S,4R,5R)-1,3,4,5,6-pentahydroxy(2,5-13C2)hexan-2-one
CID 131873541
1,3,4,5,6-pentahydroxyhexan-2-one
CID 174437869
(4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-2-methyloctan-3-one
CID 139765414
(4R,5S,6R,7R)-2,4,5,6,7,8-hexahydroxyoctan-3-one
CID 174187958
(2R,3R,4S)-1,2,3,4,6-pentahydroxytetracos-15-en-5-one
CID 90745019
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 87261503

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7R)-3,5,6,7,8-pentahydroxyoctan-4-one?
The IUPAC name of (5R,6S,7R)-3,5,6,7,8-pentahydroxyoctan-4-one (CID 141162248) is (5R,6S,7R)-3,5,6,7,8-pentahydroxyoctan-4-one.
What is the SMILES notation for (5R,6S,7R)-3,5,6,7,8-pentahydroxyoctan-4-one?
The canonical SMILES for (5R,6S,7R)-3,5,6,7,8-pentahydroxyoctan-4-one is CCC(O)C(=O)[C@H](O)[C@@H](O)[C@H](O)CO.
What is the InChIKey of (5R,6S,7R)-3,5,6,7,8-pentahydroxyoctan-4-one?
The InChIKey is ZDGLJWKFSUNQQE-QIOPAJBRSA-N. The full InChI is InChI=1S/C8H16O6/c1-2-4(10)6(12)8(14)7(13)5(11)3-9/h4-5,7-11,13-14H,2-3H2,1H3/t4?,5-,7+,8+/m1/s1.
What are the key properties of (5R,6S,7R)-3,5,6,7,8-pentahydroxyoctan-4-one?
(5R,6S,7R)-3,5,6,7,8-pentahydroxyoctan-4-one has a molecular weight of 208.21 g/mol, XLogP of -2.60, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S,7R)-3,5,6,7,8-pentahydroxyoctan-4-one is sourced from PubChem (CID 141162248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).