carbamic acid;1,3,4,5,6-pentahydroxyhexan-2-one

C7H15NO8 — CID 174808782

IUPACcarbamic acid;1,3,4,5,6-pentahydroxyhexan-2-one
SMILESNC(=O)O.O=C(CO)C(O)C(O)C(O)CO
InChIInChI=1S/C6H12O6.CH3NO2/c7-1-3(9)5(11)6(12)4(10)2-8;2-1(3)4/h3,5-9,11-12H,1-2H2;2H2,(H,3,4)
InChIKeyYEPQSKCESAOSIA-UHFFFAOYSA-N
MW241.20 g/mol
LogP-3.75
Rot. Bonds5

About carbamic acid;1,3,4,5,6-pentahydroxyhexan-2-one

carbamic acid;1,3,4,5,6-pentahydroxyhexan-2-one (PubChem CID 174808782) has the molecular formula C7H15NO8 and a molecular weight of 241.20 g/mol. Its IUPAC name is carbamic acid;1,3,4,5,6-pentahydroxyhexan-2-one.

Molecular Properties

Compound Namecarbamic acid;1,3,4,5,6-pentahydroxyhexan-2-one
PubChem CID174808782
Molecular FormulaC7H15NO8
Molecular Weight241.20 g/mol
Exact Mass241.08
IUPAC Namecarbamic acid;1,3,4,5,6-pentahydroxyhexan-2-one
SMILESNC(=O)O.O=C(CO)C(O)C(O)C(O)CO
InChIInChI=1S/C6H12O6.CH3NO2/c7-1-3(9)5(11)6(12)4(10)2-8;2-1(3)4/h3,5-9,11-12H,1-2H2;2H2,(H,3,4)
InChIKeyYEPQSKCESAOSIA-UHFFFAOYSA-N
XLogP-3.75
TPSA181.54 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500241.20
LogP ≤ 5-3.75
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

guanidine;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 87184988
1,3,4,5,6-pentahydroxyhexan-2-one
CID 174437869
(3S,4R,5R)-1,3,4,5,6-pentahydroxy(2,5-13C2)hexan-2-one
CID 131873541
iron(3+);bis((3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one)
CID 157392156
azane;1,3,4,5,6-pentahydroxyhexan-2-one
CID 22315777
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 87261503
(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;prop-2-enamide
CID 87643874
(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;zirconium(4+);tetraacetate
CID 22810842
3-methylbutanoic acid;1,3,4,5,6-pentahydroxyhexan-2-one
CID 174721607
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 87376223
bis(2,3,4,5,6-pentahydroxyhexanal);1,3,4,5,6-pentahydroxyhexan-2-one
CID 174367583
hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium;1,3,4,5,6-pentahydroxyhexan-2-one
CID 174485633

Frequently Asked Questions

What is the IUPAC name of carbamic acid;1,3,4,5,6-pentahydroxyhexan-2-one?
The IUPAC name of carbamic acid;1,3,4,5,6-pentahydroxyhexan-2-one (CID 174808782) is carbamic acid;1,3,4,5,6-pentahydroxyhexan-2-one.
What is the SMILES notation for carbamic acid;1,3,4,5,6-pentahydroxyhexan-2-one?
The canonical SMILES for carbamic acid;1,3,4,5,6-pentahydroxyhexan-2-one is NC(=O)O.O=C(CO)C(O)C(O)C(O)CO.
What is the InChIKey of carbamic acid;1,3,4,5,6-pentahydroxyhexan-2-one?
The InChIKey is YEPQSKCESAOSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O6.CH3NO2/c7-1-3(9)5(11)6(12)4(10)2-8;2-1(3)4/h3,5-9,11-12H,1-2H2;2H2,(H,3,4).
What are the key properties of carbamic acid;1,3,4,5,6-pentahydroxyhexan-2-one?
carbamic acid;1,3,4,5,6-pentahydroxyhexan-2-one has a molecular weight of 241.20 g/mol, XLogP of -3.75, 5 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbamic acid;1,3,4,5,6-pentahydroxyhexan-2-one is sourced from PubChem (CID 174808782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).