2,3,4,5,6-pentahydroxyhexanoic acid;bis(propan-2-one)

C12H24O9 — CID 174325080

IUPAC2,3,4,5,6-pentahydroxyhexanoic acid;bis(propan-2-one)
SMILESCC(C)=O.CC(C)=O.O=C(O)C(O)C(O)C(O)C(O)CO
InChIInChI=1S/C6H12O7.2C3H6O/c7-1-2(8)3(9)4(10)5(11)6(12)13;2*1-3(2)4/h2-5,7-11H,1H2,(H,12,13);2*1-2H3
InChIKeyFHZFEYUZNZQFFU-UHFFFAOYSA-N
MW312.32 g/mol
LogP-2.30
Rot. Bonds5

About 2,3,4,5,6-pentahydroxyhexanoic acid;bis(propan-2-one)

2,3,4,5,6-pentahydroxyhexanoic acid;bis(propan-2-one) (PubChem CID 174325080) has the molecular formula C12H24O9 and a molecular weight of 312.32 g/mol. Its IUPAC name is 2,3,4,5,6-pentahydroxyhexanoic acid;bis(propan-2-one).

Molecular Properties

Compound Name2,3,4,5,6-pentahydroxyhexanoic acid;bis(propan-2-one)
PubChem CID174325080
Molecular FormulaC12H24O9
Molecular Weight312.32 g/mol
Exact Mass312.14
IUPAC Name2,3,4,5,6-pentahydroxyhexanoic acid;bis(propan-2-one)
SMILESCC(C)=O.CC(C)=O.O=C(O)C(O)C(O)C(O)C(O)CO
InChIInChI=1S/C6H12O7.2C3H6O/c7-1-2(8)3(9)4(10)5(11)6(12)13;2*1-3(2)4/h2-5,7-11H,1H2,(H,12,13);2*1-2H3
InChIKeyFHZFEYUZNZQFFU-UHFFFAOYSA-N
XLogP-2.30
TPSA172.59 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.32
LogP ≤ 5-2.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy(113C)hexanoic acid
CID 165412478
hexane-1,2,3,4,5,6-hexol;2,3,4,5,6-pentahydroxyhexanoic acid
CID 174726112
(4R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 134944021
(3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 11479470
azane;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
CID 175905684
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;(2S,4R)-pentane-1,2,3,4,5-pentol
CID 175899129
copper;bis((2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
CID 14475284
2,3,4,5,6-pentahydroxyhexanoic acid;samarium
CID 174356569
pentacosazinc;tridecakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
CID 173246066
(2S,3S,4S,5S,6S)-2,3,4,5,6,7-hexahydroxyheptanoic acid
CID 3084118
copper;pentakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
CID 173123824
bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid);titanium
CID 132993109

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentahydroxyhexanoic acid;bis(propan-2-one)?
The IUPAC name of 2,3,4,5,6-pentahydroxyhexanoic acid;bis(propan-2-one) (CID 174325080) is 2,3,4,5,6-pentahydroxyhexanoic acid;bis(propan-2-one).
What is the SMILES notation for 2,3,4,5,6-pentahydroxyhexanoic acid;bis(propan-2-one)?
The canonical SMILES for 2,3,4,5,6-pentahydroxyhexanoic acid;bis(propan-2-one) is CC(C)=O.CC(C)=O.O=C(O)C(O)C(O)C(O)C(O)CO.
What is the InChIKey of 2,3,4,5,6-pentahydroxyhexanoic acid;bis(propan-2-one)?
The InChIKey is FHZFEYUZNZQFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O7.2C3H6O/c7-1-2(8)3(9)4(10)5(11)6(12)13;2*1-3(2)4/h2-5,7-11H,1H2,(H,12,13);2*1-2H3.
What are the key properties of 2,3,4,5,6-pentahydroxyhexanoic acid;bis(propan-2-one)?
2,3,4,5,6-pentahydroxyhexanoic acid;bis(propan-2-one) has a molecular weight of 312.32 g/mol, XLogP of -2.30, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentahydroxyhexanoic acid;bis(propan-2-one) is sourced from PubChem (CID 174325080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).