3,4,5,6,7-pentahydroxyheptan-2-one;hydrate

C7H16O7 — CID 174796405

IUPAC3,4,5,6,7-pentahydroxyheptan-2-one;hydrate
SMILESCC(=O)C(O)C(O)C(O)C(O)CO.O
InChIInChI=1S/C7H14O6.H2O/c1-3(9)5(11)7(13)6(12)4(10)2-8;/h4-8,10-13H,2H2,1H3;1H2
InChIKeyOVMJVNFAPMWAPS-UHFFFAOYSA-N
MW212.20 g/mol
LogP-3.81
Rot. Bonds5

About 3,4,5,6,7-pentahydroxyheptan-2-one;hydrate

3,4,5,6,7-pentahydroxyheptan-2-one;hydrate (PubChem CID 174796405) has the molecular formula C7H16O7 and a molecular weight of 212.20 g/mol. Its IUPAC name is 3,4,5,6,7-pentahydroxyheptan-2-one;hydrate.

Molecular Properties

Compound Name3,4,5,6,7-pentahydroxyheptan-2-one;hydrate
PubChem CID174796405
Molecular FormulaC7H16O7
Molecular Weight212.20 g/mol
Exact Mass212.09
IUPAC Name3,4,5,6,7-pentahydroxyheptan-2-one;hydrate
SMILESCC(=O)C(O)C(O)C(O)C(O)CO.O
InChIInChI=1S/C7H14O6.H2O/c1-3(9)5(11)7(13)6(12)4(10)2-8;/h4-8,10-13H,2H2,1H3;1H2
InChIKeyOVMJVNFAPMWAPS-UHFFFAOYSA-N
XLogP-3.81
TPSA149.72 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 5-3.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(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
hexane-1,2,3,4,5,6-hexol;2,3,4,5,6-pentahydroxyhexanoic acid
CID 174726112
copper;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;diacetate
CID 159153251
(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 3,4,5,6,7-pentahydroxyheptan-2-one;hydrate?
The IUPAC name of 3,4,5,6,7-pentahydroxyheptan-2-one;hydrate (CID 174796405) is 3,4,5,6,7-pentahydroxyheptan-2-one;hydrate.
What is the SMILES notation for 3,4,5,6,7-pentahydroxyheptan-2-one;hydrate?
The canonical SMILES for 3,4,5,6,7-pentahydroxyheptan-2-one;hydrate is CC(=O)C(O)C(O)C(O)C(O)CO.O.
What is the InChIKey of 3,4,5,6,7-pentahydroxyheptan-2-one;hydrate?
The InChIKey is OVMJVNFAPMWAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O6.H2O/c1-3(9)5(11)7(13)6(12)4(10)2-8;/h4-8,10-13H,2H2,1H3;1H2.
What are the key properties of 3,4,5,6,7-pentahydroxyheptan-2-one;hydrate?
3,4,5,6,7-pentahydroxyheptan-2-one;hydrate has a molecular weight of 212.20 g/mol, XLogP of -3.81, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6,7-pentahydroxyheptan-2-one;hydrate is sourced from PubChem (CID 174796405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).