(3S,4R,5S,6S)-3,4,5,6,7-pentahydroxyheptan-2-one

C7H14O6 — CID 122415477

IUPAC(3S,4R,5S,6S)-3,4,5,6,7-pentahydroxyheptan-2-one
SMILESCC(=O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO
InChIInChI=1S/C7H14O6/c1-3(9)5(11)7(13)6(12)4(10)2-8/h4-8,10-13H,2H2,1H3/t4-,5+,6-,7-/m0/s1
InChIKeyOUSKVHOYPHDTIA-VZFHVOOUSA-N
MW194.18 g/mol
LogP-2.99
Rot. Bonds5

About (3S,4R,5S,6S)-3,4,5,6,7-pentahydroxyheptan-2-one

(3S,4R,5S,6S)-3,4,5,6,7-pentahydroxyheptan-2-one (PubChem CID 122415477) has the molecular formula C7H14O6 and a molecular weight of 194.18 g/mol. Its IUPAC name is (3S,4R,5S,6S)-3,4,5,6,7-pentahydroxyheptan-2-one.

Molecular Properties

Compound Name(3S,4R,5S,6S)-3,4,5,6,7-pentahydroxyheptan-2-one
PubChem CID122415477
Molecular FormulaC7H14O6
Molecular Weight194.18 g/mol
Exact Mass194.08
IUPAC Name(3S,4R,5S,6S)-3,4,5,6,7-pentahydroxyheptan-2-one
SMILESCC(=O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO
InChIInChI=1S/C7H14O6/c1-3(9)5(11)7(13)6(12)4(10)2-8/h4-8,10-13H,2H2,1H3/t4-,5+,6-,7-/m0/s1
InChIKeyOUSKVHOYPHDTIA-VZFHVOOUSA-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

3,4,5,6,7,8-hexahydroxyoctan-2-one
CID 88547731
3,4,5,6,7-pentahydroxyheptan-2-one;hydrate
CID 174796405
(3R,4S,5R,6R)-3,4,5,6,7-pentahydroxyheptan-2-one;tris(propane-1,2,3-triol)
CID 173183556
acetic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 155668282
2,3,4,5,6-pentahydroxyhexanoic acid;bis(propan-2-one)
CID 174325080
(4R,5S,6S,7R)-4,5,6,7,8-pentahydroxyoctane-2,3-dione
CID 87065543
tris(decanoic acid);bis((3R,4S,5R,6R)-3,4,5,6,7-pentahydroxyheptan-2-one)
CID 158056245
octadecanoic acid;3,4,5,6,7-pentahydroxyheptan-2-one
CID 174582302
copper;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;diacetate
CID 159153251
hexane-1,2,3,4,5,6-hexol;2,3,4,5,6-pentahydroxyhexanoic acid
CID 174726112
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy(113C)hexanoic acid
CID 165412478
(4R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 134944021

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S,6S)-3,4,5,6,7-pentahydroxyheptan-2-one?
The IUPAC name of (3S,4R,5S,6S)-3,4,5,6,7-pentahydroxyheptan-2-one (CID 122415477) is (3S,4R,5S,6S)-3,4,5,6,7-pentahydroxyheptan-2-one.
What is the SMILES notation for (3S,4R,5S,6S)-3,4,5,6,7-pentahydroxyheptan-2-one?
The canonical SMILES for (3S,4R,5S,6S)-3,4,5,6,7-pentahydroxyheptan-2-one is CC(=O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO.
What is the InChIKey of (3S,4R,5S,6S)-3,4,5,6,7-pentahydroxyheptan-2-one?
The InChIKey is OUSKVHOYPHDTIA-VZFHVOOUSA-N. The full InChI is InChI=1S/C7H14O6/c1-3(9)5(11)7(13)6(12)4(10)2-8/h4-8,10-13H,2H2,1H3/t4-,5+,6-,7-/m0/s1.
What are the key properties of (3S,4R,5S,6S)-3,4,5,6,7-pentahydroxyheptan-2-one?
(3S,4R,5S,6S)-3,4,5,6,7-pentahydroxyheptan-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 (3S,4R,5S,6S)-3,4,5,6,7-pentahydroxyheptan-2-one is sourced from PubChem (CID 122415477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).