(3S,4R,5R,6S)-3,4,5,6-tetrahydroxyheptan-2-one

C7H14O5 — CID 89239779

IUPAC(3S,4R,5R,6S)-3,4,5,6-tetrahydroxyheptan-2-one
SMILESCC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](C)O
InChIInChI=1S/C7H14O5/c1-3(8)5(10)7(12)6(11)4(2)9/h3,5-8,10-12H,1-2H3/t3-,5+,6+,7+/m0/s1
InChIKeyVFDRGIJZSHUKEI-UISOVIGQSA-N
MW178.18 g/mol
LogP-1.96
Rot. Bonds4

About (3S,4R,5R,6S)-3,4,5,6-tetrahydroxyheptan-2-one

(3S,4R,5R,6S)-3,4,5,6-tetrahydroxyheptan-2-one (PubChem CID 89239779) has the molecular formula C7H14O5 and a molecular weight of 178.18 g/mol. Its IUPAC name is (3S,4R,5R,6S)-3,4,5,6-tetrahydroxyheptan-2-one.

Molecular Properties

Compound Name(3S,4R,5R,6S)-3,4,5,6-tetrahydroxyheptan-2-one
PubChem CID89239779
Molecular FormulaC7H14O5
Molecular Weight178.18 g/mol
Exact Mass178.08
IUPAC Name(3S,4R,5R,6S)-3,4,5,6-tetrahydroxyheptan-2-one
SMILESCC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](C)O
InChIInChI=1S/C7H14O5/c1-3(8)5(10)7(12)6(11)4(2)9/h3,5-8,10-12H,1-2H3/t3-,5+,6+,7+/m0/s1
InChIKeyVFDRGIJZSHUKEI-UISOVIGQSA-N
XLogP-1.96
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.18
LogP ≤ 5-1.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4R,5S,6R)-3,4,5,6-tetrahydroxyheptan-2-one
CID 21126247
(2R,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanoic acid
CID 5459874
(2R,3S,4S,5S)-2,3,4,5-tetrahydroxy-N-methyl-6-oxoheptanamide
CID 59866873
(2S,3S,4S,5R)-hexane-2,3,4,5-tetrol
CID 92527383
(3R,4S,5R,6R)-3,4,5,6-tetrahydroxy-8-methylnonan-2-one
CID 159890436
potassium (2S,3R,4R,5S)-2,3,4,5-tetrahydroxyhexanoate
CID 101160606
(3S,4R,5S,6S)-3,4,5,6,7-pentahydroxyheptan-2-one
CID 122415477
(5S)-octane-2,3,4,5,6,7-hexol
CID 173491903
heptane-2,3,4,5,6-pentol
CID 59809248
3,4,5,6,7-pentahydroxyheptan-2-one;hydrate
CID 174796405
3,4,5,6,7,8-hexahydroxyoctan-2-one
CID 88547731
(3S)-3-hydroxybutan-2-one;3-methylbutan-2-one
CID 161241021

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R,6S)-3,4,5,6-tetrahydroxyheptan-2-one?
The IUPAC name of (3S,4R,5R,6S)-3,4,5,6-tetrahydroxyheptan-2-one (CID 89239779) is (3S,4R,5R,6S)-3,4,5,6-tetrahydroxyheptan-2-one.
What is the SMILES notation for (3S,4R,5R,6S)-3,4,5,6-tetrahydroxyheptan-2-one?
The canonical SMILES for (3S,4R,5R,6S)-3,4,5,6-tetrahydroxyheptan-2-one is CC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](C)O.
What is the InChIKey of (3S,4R,5R,6S)-3,4,5,6-tetrahydroxyheptan-2-one?
The InChIKey is VFDRGIJZSHUKEI-UISOVIGQSA-N. The full InChI is InChI=1S/C7H14O5/c1-3(8)5(10)7(12)6(11)4(2)9/h3,5-8,10-12H,1-2H3/t3-,5+,6+,7+/m0/s1.
What are the key properties of (3S,4R,5R,6S)-3,4,5,6-tetrahydroxyheptan-2-one?
(3S,4R,5R,6S)-3,4,5,6-tetrahydroxyheptan-2-one has a molecular weight of 178.18 g/mol, XLogP of -1.96, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R,6S)-3,4,5,6-tetrahydroxyheptan-2-one is sourced from PubChem (CID 89239779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).