(3R,4R,5S)-1,3,4,5,6-pentahydroxy-5-methylhexan-2-one

C7H14O6 — CID 102589824

IUPAC(3R,4R,5S)-1,3,4,5,6-pentahydroxy-5-methylhexan-2-one
SMILESC[C@](O)(CO)[C@H](O)[C@@H](O)C(=O)CO
InChIInChI=1S/C7H14O6/c1-7(13,3-9)6(12)5(11)4(10)2-8/h5-6,8-9,11-13H,2-3H2,1H3/t5-,6+,7-/m0/s1
InChIKeyNCLYFSQEBHTEAF-XVMARJQXSA-N
MW194.18 g/mol
LogP-2.99
Rot. Bonds5

About (3R,4R,5S)-1,3,4,5,6-pentahydroxy-5-methylhexan-2-one

(3R,4R,5S)-1,3,4,5,6-pentahydroxy-5-methylhexan-2-one (PubChem CID 102589824) has the molecular formula C7H14O6 and a molecular weight of 194.18 g/mol. Its IUPAC name is (3R,4R,5S)-1,3,4,5,6-pentahydroxy-5-methylhexan-2-one.

Molecular Properties

Compound Name(3R,4R,5S)-1,3,4,5,6-pentahydroxy-5-methylhexan-2-one
PubChem CID102589824
Molecular FormulaC7H14O6
Molecular Weight194.18 g/mol
Exact Mass194.08
IUPAC Name(3R,4R,5S)-1,3,4,5,6-pentahydroxy-5-methylhexan-2-one
SMILESC[C@](O)(CO)[C@H](O)[C@@H](O)C(=O)CO
InChIInChI=1S/C7H14O6/c1-7(13,3-9)6(12)5(11)4(10)2-8/h5-6,8-9,11-13H,2-3H2,1H3/t5-,6+,7-/m0/s1
InChIKeyNCLYFSQEBHTEAF-XVMARJQXSA-N
XLogP-2.99
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.18
LogP ≤ 5-2.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4R)-1,3,4-trihydroxy-5,5-dimethylhexan-2-one
CID 101111956
1,3,4,5-tetrahydroxy-4-methylpentan-2-one
CID 130036294
(3R,4S)-1,3,4-trihydroxypentan-2-one
CID 101111958
[(2R,3R)-1,2,3,4-tetrahydroxy-3-methylbutyl]phosphonic acid
CID 175270722
(3R)-1,3,4,5-tetrahydroxy-4-(hydroxymethyl)pentan-2-one
CID 102063639
1,3,4-trihydroxyhexane-2,5-dione
CID 15506784
4-ethyl-1,3-dihydroxyhexan-2-one
CID 174421327
actinium;(3R,4R)-1,3,4-trihydroxyhexane-2,5-dione
CID 59039792
(3R,4R)-1,3,4-trihydroxyhexan-2-one
CID 101111963
(3R,4R)-1,3,4,5-tetrahydroxy(113C)pentan-2-one
CID 90469716
(3S,4R)-1,3,4,5-tetrahydroxy(113C)pentan-2-one
CID 118855885
(2S,3R)-4,4-dideuterio-2-methylpentane-1,2,3-triol
CID 11007962

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-1,3,4,5,6-pentahydroxy-5-methylhexan-2-one?
The IUPAC name of (3R,4R,5S)-1,3,4,5,6-pentahydroxy-5-methylhexan-2-one (CID 102589824) is (3R,4R,5S)-1,3,4,5,6-pentahydroxy-5-methylhexan-2-one.
What is the SMILES notation for (3R,4R,5S)-1,3,4,5,6-pentahydroxy-5-methylhexan-2-one?
The canonical SMILES for (3R,4R,5S)-1,3,4,5,6-pentahydroxy-5-methylhexan-2-one is C[C@](O)(CO)[C@H](O)[C@@H](O)C(=O)CO.
What is the InChIKey of (3R,4R,5S)-1,3,4,5,6-pentahydroxy-5-methylhexan-2-one?
The InChIKey is NCLYFSQEBHTEAF-XVMARJQXSA-N. The full InChI is InChI=1S/C7H14O6/c1-7(13,3-9)6(12)5(11)4(10)2-8/h5-6,8-9,11-13H,2-3H2,1H3/t5-,6+,7-/m0/s1.
What are the key properties of (3R,4R,5S)-1,3,4,5,6-pentahydroxy-5-methylhexan-2-one?
(3R,4R,5S)-1,3,4,5,6-pentahydroxy-5-methylhexan-2-one has a molecular weight of 194.18 g/mol, XLogP of -2.99, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-1,3,4,5,6-pentahydroxy-5-methylhexan-2-one is sourced from PubChem (CID 102589824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).