(3R,4S,5R,6R)-3,4,5,6-tetrahydroxy-8-methylnonan-2-one

C10H20O5 — CID 159890436

IUPAC(3R,4S,5R,6R)-3,4,5,6-tetrahydroxy-8-methylnonan-2-one
SMILESCC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CC(C)C
InChIInChI=1S/C10H20O5/c1-5(2)4-7(12)9(14)10(15)8(13)6(3)11/h5,7-10,12-15H,4H2,1-3H3/t7-,8+,9-,10-/m1/s1
InChIKeyWIXIQDHJHMYSCR-UTINFBMNSA-N
MW220.26 g/mol
LogP-0.93
Rot. Bonds6

About (3R,4S,5R,6R)-3,4,5,6-tetrahydroxy-8-methylnonan-2-one

(3R,4S,5R,6R)-3,4,5,6-tetrahydroxy-8-methylnonan-2-one (PubChem CID 159890436) has the molecular formula C10H20O5 and a molecular weight of 220.26 g/mol. Its IUPAC name is (3R,4S,5R,6R)-3,4,5,6-tetrahydroxy-8-methylnonan-2-one.

Molecular Properties

Compound Name(3R,4S,5R,6R)-3,4,5,6-tetrahydroxy-8-methylnonan-2-one
PubChem CID159890436
Molecular FormulaC10H20O5
Molecular Weight220.26 g/mol
Exact Mass220.13
IUPAC Name(3R,4S,5R,6R)-3,4,5,6-tetrahydroxy-8-methylnonan-2-one
SMILESCC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CC(C)C
InChIInChI=1S/C10H20O5/c1-5(2)4-7(12)9(14)10(15)8(13)6(3)11/h5,7-10,12-15H,4H2,1-3H3/t7-,8+,9-,10-/m1/s1
InChIKeyWIXIQDHJHMYSCR-UTINFBMNSA-N
XLogP-0.93
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.26
LogP ≤ 5-0.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3S,4S)-6-methylheptane-1,1,2,3,4-pentol
CID 59876270
(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
(3R,4R,5S,6R)-3,4,5,6-tetrahydroxyheptan-2-one
CID 21126247
(3S,4R,5R,6S)-3,4,5,6-tetrahydroxyheptan-2-one
CID 89239779
(3R,4S,5R,6R)-3,4,5,6,7-pentahydroxyheptan-2-one;tris(propane-1,2,3-triol)
CID 173183556
8-methylnonane-3,4,5,6-tetrol
CID 88909679
tris(16-methylheptadecanoic acid);bis((3R,4S,5R,6R)-3,4,5,6,7-pentahydroxyheptan-2-one)
CID 159719467
3,4,5,6,7-pentahydroxytricosan-2-one
CID 174361603
[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxoheptyl] dihydrogen phosphate
CID 15942876
2-chloro-5-methylhexan-3-ol
CID 116863615

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6R)-3,4,5,6-tetrahydroxy-8-methylnonan-2-one?
The IUPAC name of (3R,4S,5R,6R)-3,4,5,6-tetrahydroxy-8-methylnonan-2-one (CID 159890436) is (3R,4S,5R,6R)-3,4,5,6-tetrahydroxy-8-methylnonan-2-one.
What is the SMILES notation for (3R,4S,5R,6R)-3,4,5,6-tetrahydroxy-8-methylnonan-2-one?
The canonical SMILES for (3R,4S,5R,6R)-3,4,5,6-tetrahydroxy-8-methylnonan-2-one is CC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CC(C)C.
What is the InChIKey of (3R,4S,5R,6R)-3,4,5,6-tetrahydroxy-8-methylnonan-2-one?
The InChIKey is WIXIQDHJHMYSCR-UTINFBMNSA-N. The full InChI is InChI=1S/C10H20O5/c1-5(2)4-7(12)9(14)10(15)8(13)6(3)11/h5,7-10,12-15H,4H2,1-3H3/t7-,8+,9-,10-/m1/s1.
What are the key properties of (3R,4S,5R,6R)-3,4,5,6-tetrahydroxy-8-methylnonan-2-one?
(3R,4S,5R,6R)-3,4,5,6-tetrahydroxy-8-methylnonan-2-one has a molecular weight of 220.26 g/mol, XLogP of -0.93, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6R)-3,4,5,6-tetrahydroxy-8-methylnonan-2-one is sourced from PubChem (CID 159890436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).