3,4,5,6-tetrahydroxy-1-prop-2-enoxyhexan-2-one

C9H16O6 — CID 13054444

IUPAC3,4,5,6-tetrahydroxy-1-prop-2-enoxyhexan-2-one
SMILESC=CCOCC(=O)C(O)C(O)C(O)CO
InChIInChI=1S/C9H16O6/c1-2-3-15-5-7(12)9(14)8(13)6(11)4-10/h2,6,8-11,13-14H,1,3-5H2
InChIKeyAGRKHBAFIROKJY-UHFFFAOYSA-N
MW220.22 g/mol
LogP-2.17
Rot. Bonds8

About 3,4,5,6-tetrahydroxy-1-prop-2-enoxyhexan-2-one

3,4,5,6-tetrahydroxy-1-prop-2-enoxyhexan-2-one (PubChem CID 13054444) has the molecular formula C9H16O6 and a molecular weight of 220.22 g/mol. Its IUPAC name is 3,4,5,6-tetrahydroxy-1-prop-2-enoxyhexan-2-one.

Molecular Properties

Compound Name3,4,5,6-tetrahydroxy-1-prop-2-enoxyhexan-2-one
PubChem CID13054444
Molecular FormulaC9H16O6
Molecular Weight220.22 g/mol
Exact Mass220.09
IUPAC Name3,4,5,6-tetrahydroxy-1-prop-2-enoxyhexan-2-one
SMILESC=CCOCC(=O)C(O)C(O)C(O)CO
InChIInChI=1S/C9H16O6/c1-2-3-15-5-7(12)9(14)8(13)6(11)4-10/h2,6,8-11,13-14H,1,3-5H2
InChIKeyAGRKHBAFIROKJY-UHFFFAOYSA-N
XLogP-2.17
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 5-2.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3S,4S)-3,4,5-trihydroxy-1-prop-2-enoxypentan-2-one
CID 54142770
(5S,6S,7R,8R)-5,6,7,8,9-pentahydroxynon-1-en-4-one
CID 140898265
(3S,4R,5R)-1,3,4,5,6-pentahydroxy(2,5-13C2)hexan-2-one
CID 131873541
1,3,4,5,6-pentahydroxyhexan-2-one
CID 174437869
(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;prop-2-enamide
CID 87643874
(3R,4S,5R)-3,4,5,6-tetrahydroxy-1-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]hexan-2-one
CID 89051911
disodium;(3,4,5,6-tetrahydroxy-2-oxohexyl) phosphate
CID 164512399
(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;propane-1,2,3-triol;prop-1-ene
CID 137407803
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
sodium [(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] sulfate
CID 87134639

Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetrahydroxy-1-prop-2-enoxyhexan-2-one?
The IUPAC name of 3,4,5,6-tetrahydroxy-1-prop-2-enoxyhexan-2-one (CID 13054444) is 3,4,5,6-tetrahydroxy-1-prop-2-enoxyhexan-2-one.
What is the SMILES notation for 3,4,5,6-tetrahydroxy-1-prop-2-enoxyhexan-2-one?
The canonical SMILES for 3,4,5,6-tetrahydroxy-1-prop-2-enoxyhexan-2-one is C=CCOCC(=O)C(O)C(O)C(O)CO.
What is the InChIKey of 3,4,5,6-tetrahydroxy-1-prop-2-enoxyhexan-2-one?
The InChIKey is AGRKHBAFIROKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O6/c1-2-3-15-5-7(12)9(14)8(13)6(11)4-10/h2,6,8-11,13-14H,1,3-5H2.
What are the key properties of 3,4,5,6-tetrahydroxy-1-prop-2-enoxyhexan-2-one?
3,4,5,6-tetrahydroxy-1-prop-2-enoxyhexan-2-one has a molecular weight of 220.22 g/mol, XLogP of -2.17, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetrahydroxy-1-prop-2-enoxyhexan-2-one is sourced from PubChem (CID 13054444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).