(3R,4R,5R)-4,5,6-trihydroxy-3-methoxyhexan-2-one

C7H14O5 — CID 21307661

IUPAC(3R,4R,5R)-4,5,6-trihydroxy-3-methoxyhexan-2-one
SMILESCO[C@@H](C(C)=O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C7H14O5/c1-4(9)7(12-2)6(11)5(10)3-8/h5-8,10-11H,3H2,1-2H3/t5-,6-,7+/m1/s1
InChIKeyYZQXQCACBQGIBJ-QYNIQEEDSA-N
MW178.18 g/mol
LogP-1.70
Rot. Bonds5

About (3R,4R,5R)-4,5,6-trihydroxy-3-methoxyhexan-2-one

(3R,4R,5R)-4,5,6-trihydroxy-3-methoxyhexan-2-one (PubChem CID 21307661) has the molecular formula C7H14O5 and a molecular weight of 178.18 g/mol. Its IUPAC name is (3R,4R,5R)-4,5,6-trihydroxy-3-methoxyhexan-2-one.

Molecular Properties

Compound Name(3R,4R,5R)-4,5,6-trihydroxy-3-methoxyhexan-2-one
PubChem CID21307661
Molecular FormulaC7H14O5
Molecular Weight178.18 g/mol
Exact Mass178.08
IUPAC Name(3R,4R,5R)-4,5,6-trihydroxy-3-methoxyhexan-2-one
SMILESCO[C@@H](C(C)=O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C7H14O5/c1-4(9)7(12-2)6(11)5(10)3-8/h5-8,10-11H,3H2,1-2H3/t5-,6-,7+/m1/s1
InChIKeyYZQXQCACBQGIBJ-QYNIQEEDSA-N
XLogP-1.70
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.18
LogP ≤ 5-1.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R,5R)-3-aminooxy-4,5,6-trihydroxyhexan-2-one
CID 88612137
acetic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 155668282
(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
copper;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;diacetate
CID 159153251
(2R,3R,4R,5R)-4-methoxyhexane-1,2,3,5,6-pentol
CID 22214433
(2S,3S,4R)-5,5-dimethoxypentane-1,2,3,4-tetrol
CID 148549371
(2R,3R)-4-methoxypentane-1,2,3,5-tetrol
CID 89370053
(3R,4R,5S,6R)-3-amino-4,5,6,7-tetrahydroxyheptan-2-one
CID 22797763
ethyl (2R,3S,4R,5R)-2-acetyloxy-3,4,5,6-tetrahydroxyhexanoate
CID 118665846
(2R,3S,4R,5R)-2-acetyloxy-3,4,5,6-tetrahydroxyhexanoic acid
CID 25051954

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-4,5,6-trihydroxy-3-methoxyhexan-2-one?
The IUPAC name of (3R,4R,5R)-4,5,6-trihydroxy-3-methoxyhexan-2-one (CID 21307661) is (3R,4R,5R)-4,5,6-trihydroxy-3-methoxyhexan-2-one.
What is the SMILES notation for (3R,4R,5R)-4,5,6-trihydroxy-3-methoxyhexan-2-one?
The canonical SMILES for (3R,4R,5R)-4,5,6-trihydroxy-3-methoxyhexan-2-one is CO[C@@H](C(C)=O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (3R,4R,5R)-4,5,6-trihydroxy-3-methoxyhexan-2-one?
The InChIKey is YZQXQCACBQGIBJ-QYNIQEEDSA-N. The full InChI is InChI=1S/C7H14O5/c1-4(9)7(12-2)6(11)5(10)3-8/h5-8,10-11H,3H2,1-2H3/t5-,6-,7+/m1/s1.
What are the key properties of (3R,4R,5R)-4,5,6-trihydroxy-3-methoxyhexan-2-one?
(3R,4R,5R)-4,5,6-trihydroxy-3-methoxyhexan-2-one has a molecular weight of 178.18 g/mol, XLogP of -1.70, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-4,5,6-trihydroxy-3-methoxyhexan-2-one is sourced from PubChem (CID 21307661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).