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

C9H18O6 — CID 139765414

IUPAC(4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-2-methyloctan-3-one
SMILESCC(C)C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C9H18O6/c1-4(2)6(12)8(14)9(15)7(13)5(11)3-10/h4-5,7-11,13-15H,3H2,1-2H3/t5-,7+,8+,9+/m1/s1
InChIKeyQTJFTLJIUHROMP-WOPDXLMNSA-N
MW222.24 g/mol
LogP-2.35
Rot. Bonds6

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

(4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-2-methyloctan-3-one (PubChem CID 139765414) has the molecular formula C9H18O6 and a molecular weight of 222.24 g/mol. Its IUPAC name is (4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-2-methyloctan-3-one.

Molecular Properties

Compound Name(4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-2-methyloctan-3-one
PubChem CID139765414
Molecular FormulaC9H18O6
Molecular Weight222.24 g/mol
Exact Mass222.11
IUPAC Name(4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-2-methyloctan-3-one
SMILESCC(C)C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C9H18O6/c1-4(2)6(12)8(14)9(15)7(13)5(11)3-10/h4-5,7-11,13-15H,3H2,1-2H3/t5-,7+,8+,9+/m1/s1
InChIKeyQTJFTLJIUHROMP-WOPDXLMNSA-N
XLogP-2.35
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 5-2.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(4R,5S,6R,7R)-2,4,5,6,7,8-hexahydroxyoctan-3-one
CID 174187958
(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
(2S,3R,4S,6S,7S,8R,9R)-1,2,3,4,6,7,8,9-octahydroxydecan-5-one
CID 56619103
(2R,3R,4R,6R,7R,8S)-1,2,3,4,6,7,8,9-octahydroxynonan-5-one
CID 54572556
(3S,4R,5S,6S)-3,4,5,6,7-pentahydroxyheptan-2-one
CID 122415477
(2R,3R,4S,5R,8R,9S,10R,11R)-1,2,3,4,5,8,9,10,11-nonahydroxydodecane-6,7-dione
CID 21336140
3,4,5,6,7-pentahydroxyheptan-2-one;hydrate
CID 174796405
3,4,5,6,7,8-hexahydroxyoctan-2-one
CID 88547731
(3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 11479470
(3S,4R,5R)-1,1,3,4,5,6-hexahydroxyhexan-2-one
CID 150795410
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy(113C)hexanoic acid
CID 165412478
hexane-1,2,3,4,5,6-hexol;2,3,4,5,6-pentahydroxyhexanoic acid
CID 174726112

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-2-methyloctan-3-one?
The IUPAC name of (4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-2-methyloctan-3-one (CID 139765414) is (4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-2-methyloctan-3-one.
What is the SMILES notation for (4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-2-methyloctan-3-one?
The canonical SMILES for (4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-2-methyloctan-3-one is CC(C)C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO.
What is the InChIKey of (4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-2-methyloctan-3-one?
The InChIKey is QTJFTLJIUHROMP-WOPDXLMNSA-N. The full InChI is InChI=1S/C9H18O6/c1-4(2)6(12)8(14)9(15)7(13)5(11)3-10/h4-5,7-11,13-15H,3H2,1-2H3/t5-,7+,8+,9+/m1/s1.
What are the key properties of (4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-2-methyloctan-3-one?
(4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-2-methyloctan-3-one has a molecular weight of 222.24 g/mol, XLogP of -2.35, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-2-methyloctan-3-one is sourced from PubChem (CID 139765414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).