4,5,6,7,8-pentahydroxy-1-phenyloct-1-en-3-one

C14H18O6 — CID 174420832

IUPAC4,5,6,7,8-pentahydroxy-1-phenyloct-1-en-3-one
SMILESO=C(C=Cc1ccccc1)C(O)C(O)C(O)C(O)CO
InChIInChI=1S/C14H18O6/c15-8-11(17)13(19)14(20)12(18)10(16)7-6-9-4-2-1-3-5-9/h1-7,11-15,17-20H,8H2
InChIKeyTVDCNGYBJXPHMA-UHFFFAOYSA-N
MW282.29 g/mol
LogP-1.30
Rot. Bonds7

About 4,5,6,7,8-pentahydroxy-1-phenyloct-1-en-3-one

4,5,6,7,8-pentahydroxy-1-phenyloct-1-en-3-one (PubChem CID 174420832) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is 4,5,6,7,8-pentahydroxy-1-phenyloct-1-en-3-one.

Molecular Properties

Compound Name4,5,6,7,8-pentahydroxy-1-phenyloct-1-en-3-one
PubChem CID174420832
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Name4,5,6,7,8-pentahydroxy-1-phenyloct-1-en-3-one
SMILESO=C(C=Cc1ccccc1)C(O)C(O)C(O)C(O)CO
InChIInChI=1S/C14H18O6/c15-8-11(17)13(19)14(20)12(18)10(16)7-6-9-4-2-1-3-5-9/h1-7,11-15,17-20H,8H2
InChIKeyTVDCNGYBJXPHMA-UHFFFAOYSA-N
XLogP-1.30
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 5-1.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

pentane-1,2,3,4,5-pentol;3-phenylprop-2-enoic acid
CID 175238527
(E,2R,3R,4S)-6-phenylhex-5-ene-1,2,3,4-tetrol
CID 71511914
benzoic acid;2,3,4,5,6-pentahydroxyhexanoic acid
CID 175226370
(Z)-N-[(2R)-2,3-dihydroxypropyl]-3-phenylprop-2-enamide
CID 92526146
benzaldehyde;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 88742811
(2S,3R,4R,5R,6R)-2,3,4,5,6,7-hexahydroxy-N-phenylheptanamide
CID 7921985
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;styrene
CID 157337689
1-hydroxy-1-(4-methylphenyl)-4-phenylbut-3-en-2-one
CID 4661079
[(1E,3E)-4-phenylbuta-1,3-dienyl]benzene;propane-1,2,3-triol
CID 121455480
(E)-4-fluoro-1-phenylpent-1-en-3-one
CID 164677372
(E,4R)-4-hydroxy-5-(4-hydroxyphenyl)-1-phenylpent-1-en-3-one
CID 163942767
(E,4S)-4-hydroxy-1-phenyloct-1-en-3-one
CID 100976642

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7,8-pentahydroxy-1-phenyloct-1-en-3-one?
The IUPAC name of 4,5,6,7,8-pentahydroxy-1-phenyloct-1-en-3-one (CID 174420832) is 4,5,6,7,8-pentahydroxy-1-phenyloct-1-en-3-one.
What is the SMILES notation for 4,5,6,7,8-pentahydroxy-1-phenyloct-1-en-3-one?
The canonical SMILES for 4,5,6,7,8-pentahydroxy-1-phenyloct-1-en-3-one is O=C(C=Cc1ccccc1)C(O)C(O)C(O)C(O)CO.
What is the InChIKey of 4,5,6,7,8-pentahydroxy-1-phenyloct-1-en-3-one?
The InChIKey is TVDCNGYBJXPHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O6/c15-8-11(17)13(19)14(20)12(18)10(16)7-6-9-4-2-1-3-5-9/h1-7,11-15,17-20H,8H2.
What are the key properties of 4,5,6,7,8-pentahydroxy-1-phenyloct-1-en-3-one?
4,5,6,7,8-pentahydroxy-1-phenyloct-1-en-3-one has a molecular weight of 282.29 g/mol, XLogP of -1.30, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7,8-pentahydroxy-1-phenyloct-1-en-3-one is sourced from PubChem (CID 174420832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).