hexane-1,2,3,4,5,6-hexol;phenylcarbamic acid

C13H21NO8 — CID 54607151

IUPAChexane-1,2,3,4,5,6-hexol;phenylcarbamic acid
SMILESO=C(O)Nc1ccccc1.OCC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C7H7NO2.C6H14O6/c9-7(10)8-6-4-2-1-3-5-6;7-1-3(9)5(11)6(12)4(10)2-8/h1-5,8H,(H,9,10);3-12H,1-2H2
InChIKeyZRQSTAJUMZGINO-UHFFFAOYSA-N
MW319.31 g/mol
LogP-1.81
Rot. Bonds6

About hexane-1,2,3,4,5,6-hexol;phenylcarbamic acid

hexane-1,2,3,4,5,6-hexol;phenylcarbamic acid (PubChem CID 54607151) has the molecular formula C13H21NO8 and a molecular weight of 319.31 g/mol. Its IUPAC name is hexane-1,2,3,4,5,6-hexol;phenylcarbamic acid.

Molecular Properties

Compound Namehexane-1,2,3,4,5,6-hexol;phenylcarbamic acid
PubChem CID54607151
Molecular FormulaC13H21NO8
Molecular Weight319.31 g/mol
Exact Mass319.13
IUPAC Namehexane-1,2,3,4,5,6-hexol;phenylcarbamic acid
SMILESO=C(O)Nc1ccccc1.OCC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C7H7NO2.C6H14O6/c9-7(10)8-6-4-2-1-3-5-6;7-1-3(9)5(11)6(12)4(10)2-8/h1-5,8H,(H,9,10);3-12H,1-2H2
InChIKeyZRQSTAJUMZGINO-UHFFFAOYSA-N
XLogP-1.81
TPSA170.71 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.31
LogP ≤ 5-1.81
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,3R,4R,5R,6R)-2,3,4,5,6,7-hexahydroxy-N-phenylheptanamide
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(2R,3R,4R)-2,3,4,5-tetrahydroxy-N-phenylpentanamide
CID 54295332
aniline;phenylcarbamic acid
CID 173402321
2,3-dihydroxy-N-phenylpropanamide;hydrate
CID 141005572
tris((3,5-dimethylphenyl)carbamic acid);(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 172701024
carbamic acid;methane;phenylcarbamic acid
CID 70508846
(2R,4R,5R,6R)-2,4,5,6,7-pentahydroxy-3-oxo-N'-phenylheptanehydrazide
CID 92532681
(2R,4S,5R,6R)-2,4,5,6,7-pentahydroxy-3-oxo-N'-phenylheptanehydrazide
CID 98572843
(2R,3R,4S,5R)-2-(benzylamino)-3,4,5,6-tetrahydroxyhexanoic acid
CID 144649374
(2S,3S,4S,5S)-7-phenylheptane-1,2,3,4,5,6-hexol
CID 159388961
[4-[(1R)-2-amino-1-hydroxyethyl]phenyl]carbamic acid
CID 146189274
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-(4-methoxyphenyl)hexanamide
CID 72548867

Frequently Asked Questions

What is the IUPAC name of hexane-1,2,3,4,5,6-hexol;phenylcarbamic acid?
The IUPAC name of hexane-1,2,3,4,5,6-hexol;phenylcarbamic acid (CID 54607151) is hexane-1,2,3,4,5,6-hexol;phenylcarbamic acid.
What is the SMILES notation for hexane-1,2,3,4,5,6-hexol;phenylcarbamic acid?
The canonical SMILES for hexane-1,2,3,4,5,6-hexol;phenylcarbamic acid is O=C(O)Nc1ccccc1.OCC(O)C(O)C(O)C(O)CO.
What is the InChIKey of hexane-1,2,3,4,5,6-hexol;phenylcarbamic acid?
The InChIKey is ZRQSTAJUMZGINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2.C6H14O6/c9-7(10)8-6-4-2-1-3-5-6;7-1-3(9)5(11)6(12)4(10)2-8/h1-5,8H,(H,9,10);3-12H,1-2H2.
What are the key properties of hexane-1,2,3,4,5,6-hexol;phenylcarbamic acid?
hexane-1,2,3,4,5,6-hexol;phenylcarbamic acid has a molecular weight of 319.31 g/mol, XLogP of -1.81, 6 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for hexane-1,2,3,4,5,6-hexol;phenylcarbamic acid is sourced from PubChem (CID 54607151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).