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

C7H14O6 — CID 54092437

IUPAC(2S,3S,5R)-1,2,3,5,6-pentahydroxyheptan-4-one
SMILESCC(O)[C@@H](O)C(=O)[C@@H](O)[C@@H](O)CO
InChIInChI=1S/C7H14O6/c1-3(9)5(11)7(13)6(12)4(10)2-8/h3-6,8-12H,2H2,1H3/t3?,4-,5+,6-/m0/s1
InChIKeyMUULAOHCJDZSBH-RMILHFBTSA-N
MW194.18 g/mol
LogP-2.99
Rot. Bonds5

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

(2S,3S,5R)-1,2,3,5,6-pentahydroxyheptan-4-one (PubChem CID 54092437) has the molecular formula C7H14O6 and a molecular weight of 194.18 g/mol. Its IUPAC name is (2S,3S,5R)-1,2,3,5,6-pentahydroxyheptan-4-one.

Molecular Properties

Compound Name(2S,3S,5R)-1,2,3,5,6-pentahydroxyheptan-4-one
PubChem CID54092437
Molecular FormulaC7H14O6
Molecular Weight194.18 g/mol
Exact Mass194.08
IUPAC Name(2S,3S,5R)-1,2,3,5,6-pentahydroxyheptan-4-one
SMILESCC(O)[C@@H](O)C(=O)[C@@H](O)[C@@H](O)CO
InChIInChI=1S/C7H14O6/c1-3(9)5(11)7(13)6(12)4(10)2-8/h3-6,8-12H,2H2,1H3/t3?,4-,5+,6-/m0/s1
InChIKeyMUULAOHCJDZSBH-RMILHFBTSA-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

(2R,3R)-1,2,3,5-tetrahydroxy-6-methoxyheptan-4-one
CID 54201894
(2S,4R,5S)-1-fluoro-1,2,4,5,6-pentahydroxyhexan-3-one
CID 54303435
(4R,5R)-1-fluoro-1,2,4,5,6-pentahydroxyhexan-3-one
CID 54303436
(2S,3R,4S,6S,7S,8R,9R)-1,2,3,4,6,7,8,9-octahydroxydecan-5-one
CID 56619103
(2S,3R,4R,5S,6R,8S,9R,10R,11S,12R,13R)-1,2,3,4,5,6,8,9,10,11,12,13-dodecahydroxytetradecan-7-one
CID 54524447
(4R,5S,6R,7R)-2,4,5,6,7,8-hexahydroxyoctan-3-one
CID 174187958
(2R,3R,4R,6R,7R,8S)-1,2,3,4,6,7,8,9-octahydroxynonan-5-one
CID 54572556
2,4,5,6-tetrahydroxy-3-oxohexanoic acid
CID 95
(2R,3R)-1,2,3,5,7-pentahydroxyheptan-4-one
CID 56630304
(2R,3R)-butane-1,2,3-triol
CID 6398419
(4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-2-methyloctan-3-one
CID 139765414
(2S,3R,5R)-1-amino-2,3,5,6,7-pentahydroxyoctan-4-one
CID 54132443

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R)-1,2,3,5,6-pentahydroxyheptan-4-one?
The IUPAC name of (2S,3S,5R)-1,2,3,5,6-pentahydroxyheptan-4-one (CID 54092437) is (2S,3S,5R)-1,2,3,5,6-pentahydroxyheptan-4-one.
What is the SMILES notation for (2S,3S,5R)-1,2,3,5,6-pentahydroxyheptan-4-one?
The canonical SMILES for (2S,3S,5R)-1,2,3,5,6-pentahydroxyheptan-4-one is CC(O)[C@@H](O)C(=O)[C@@H](O)[C@@H](O)CO.
What is the InChIKey of (2S,3S,5R)-1,2,3,5,6-pentahydroxyheptan-4-one?
The InChIKey is MUULAOHCJDZSBH-RMILHFBTSA-N. The full InChI is InChI=1S/C7H14O6/c1-3(9)5(11)7(13)6(12)4(10)2-8/h3-6,8-12H,2H2,1H3/t3?,4-,5+,6-/m0/s1.
What are the key properties of (2S,3S,5R)-1,2,3,5,6-pentahydroxyheptan-4-one?
(2S,3S,5R)-1,2,3,5,6-pentahydroxyheptan-4-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 (2S,3S,5R)-1,2,3,5,6-pentahydroxyheptan-4-one is sourced from PubChem (CID 54092437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).