1,3-bis(2,4,6-trihydroxyphenyl)propan-2-one

C15H14O7 — CID 156637989

IUPAC1,3-bis(2,4,6-trihydroxyphenyl)propan-2-one
SMILESO=C(Cc1c(O)cc(O)cc1O)Cc1c(O)cc(O)cc1O
InChIInChI=1S/C15H14O7/c16-7(1-10-12(19)3-8(17)4-13(10)20)2-11-14(21)5-9(18)6-15(11)22/h3-6,17-22H,1-2H2
InChIKeyKZRTVWBDTKXCQC-UHFFFAOYSA-N
MW306.27 g/mol
LogP1.27
Rot. Bonds4

About 1,3-bis(2,4,6-trihydroxyphenyl)propan-2-one

1,3-bis(2,4,6-trihydroxyphenyl)propan-2-one (PubChem CID 156637989) has the molecular formula C15H14O7 and a molecular weight of 306.27 g/mol. Its IUPAC name is 1,3-bis(2,4,6-trihydroxyphenyl)propan-2-one.

Molecular Properties

Compound Name1,3-bis(2,4,6-trihydroxyphenyl)propan-2-one
PubChem CID156637989
Molecular FormulaC15H14O7
Molecular Weight306.27 g/mol
Exact Mass306.07
IUPAC Name1,3-bis(2,4,6-trihydroxyphenyl)propan-2-one
SMILESO=C(Cc1c(O)cc(O)cc1O)Cc1c(O)cc(O)cc1O
InChIInChI=1S/C15H14O7/c16-7(1-10-12(19)3-8(17)4-13(10)20)2-11-14(21)5-9(18)6-15(11)22/h3-6,17-22H,1-2H2
InChIKeyKZRTVWBDTKXCQC-UHFFFAOYSA-N
XLogP1.27
TPSA138.45 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.27
LogP ≤ 51.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-(2,4,6-trihydroxyphenyl)acetate
CID 96710196
2-[2-(2,4,6-trihydroxyphenyl)ethyl]benzene-1,3,5-triol
CID 90416964
5-(bromomethyl)-4-[[2-(bromomethyl)-4,6-dihydroxyphenyl]methyl]benzene-1,3-diol
CID 118565985
2-propylbenzene-1,3,5-triol
CID 13411724
(2S)-2-amino-3-(2,4,6-trihydroxyphenyl)propanoic acid;hydrochloride
CID 91928391
2-(carboxymethyl)-4,6-dihydroxybenzoic acid
CID 24972403
4-[(2,4,6-trihydroxyphenyl)methyl]benzene-1,2,3-triol
CID 20820811
methyl 2-amino-3-(2,4,6-trihydroxyphenyl)propanoate
CID 170883280
5-ethyl-4-methylbenzene-1,3-diol
CID 12815574
1,3-bis(4-hydroxyphenyl)propan-2-one
CID 159297209
1-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]-3-(4-phenylmethoxyphenyl)propan-2-one
CID 68982420
2-[2-(4-hydroxyphenyl)ethyl]benzene-1,3,5-triol
CID 163472366

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2,4,6-trihydroxyphenyl)propan-2-one?
The IUPAC name of 1,3-bis(2,4,6-trihydroxyphenyl)propan-2-one (CID 156637989) is 1,3-bis(2,4,6-trihydroxyphenyl)propan-2-one.
What is the SMILES notation for 1,3-bis(2,4,6-trihydroxyphenyl)propan-2-one?
The canonical SMILES for 1,3-bis(2,4,6-trihydroxyphenyl)propan-2-one is O=C(Cc1c(O)cc(O)cc1O)Cc1c(O)cc(O)cc1O.
What is the InChIKey of 1,3-bis(2,4,6-trihydroxyphenyl)propan-2-one?
The InChIKey is KZRTVWBDTKXCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O7/c16-7(1-10-12(19)3-8(17)4-13(10)20)2-11-14(21)5-9(18)6-15(11)22/h3-6,17-22H,1-2H2.
What are the key properties of 1,3-bis(2,4,6-trihydroxyphenyl)propan-2-one?
1,3-bis(2,4,6-trihydroxyphenyl)propan-2-one has a molecular weight of 306.27 g/mol, XLogP of 1.27, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2,4,6-trihydroxyphenyl)propan-2-one is sourced from PubChem (CID 156637989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).