bis(2,4,6-trihydroxyphenyl)methanone;(2,3,5-trihydroxyphenyl)-(2,4,6-trihydroxyphenyl)methanone;bis((2,4,5-trihydroxyphenyl)-(2,4,6-trihydroxyphenyl)methanone)

C52H40O28 — CID 158519413

IUPACbis(2,4,6-trihydroxyphenyl)methanone;(2,3,5-trihydroxyphenyl)-(2,4,6-trihydroxyphenyl)methanone;bis((2,4,5-trihydroxyphenyl)-(2,4,6-trihydroxyphenyl)methanone)
SMILESO=C(c1c(O)cc(O)cc1O)c1c(O)cc(O)cc1O.O=C(c1cc(O)c(O)cc1O)c1c(O)cc(O)cc1O.O=C(c1cc(O)c(O)cc1O)c1c(O)cc(O)cc1O.O=C(c1cc(O)cc(O)c1O)c1c(O)cc(O)cc1O
InChIInChI=1S/4C13H10O7/c14-5-1-7(12(19)10(18)4-5)13(20)11-8(16)2-6(15)3-9(11)17;2*14-5-1-10(18)12(11(19)2-5)13(20)6-3-8(16)9(17)4-7(6)15;14-5-1-7(16)11(8(17)2-5)13(20)12-9(18)3-6(15)4-10(12)19/h4*1-4,14-19H
InChIKeyHMALWPSGDMIEEZ-UHFFFAOYSA-N
MW1112.86 g/mol
LogP4.60
Rot. Bonds8

About bis(2,4,6-trihydroxyphenyl)methanone;(2,3,5-trihydroxyphenyl)-(2,4,6-trihydroxyphenyl)methanone;bis((2,4,5-trihydroxyphenyl)-(2,4,6-trihydroxyphenyl)methanone)

bis(2,4,6-trihydroxyphenyl)methanone;(2,3,5-trihydroxyphenyl)-(2,4,6-trihydroxyphenyl)methanone;bis((2,4,5-trihydroxyphenyl)-(2,4,6-trihydroxyphenyl)methanone) (PubChem CID 158519413) has the molecular formula C52H40O28 and a molecular weight of 1112.86 g/mol. Its IUPAC name is bis(2,4,6-trihydroxyphenyl)methanone;(2,3,5-trihydroxyphenyl)-(2,4,6-trihydroxyphenyl)methanone;bis((2,4,5-trihydroxyphenyl)-(2,4,6-trihydroxyphenyl)methanone).

Molecular Properties

Compound Namebis(2,4,6-trihydroxyphenyl)methanone;(2,3,5-trihydroxyphenyl)-(2,4,6-trihydroxyphenyl)methanone;bis((2,4,5-trihydroxyphenyl)-(2,4,6-trihydroxyphenyl)methanone)
PubChem CID158519413
Molecular FormulaC52H40O28
Molecular Weight1112.86 g/mol
Exact Mass1112.17
IUPAC Namebis(2,4,6-trihydroxyphenyl)methanone;(2,3,5-trihydroxyphenyl)-(2,4,6-trihydroxyphenyl)methanone;bis((2,4,5-trihydroxyphenyl)-(2,4,6-trihydroxyphenyl)methanone)
SMILESO=C(c1c(O)cc(O)cc1O)c1c(O)cc(O)cc1O.O=C(c1cc(O)c(O)cc1O)c1c(O)cc(O)cc1O.O=C(c1cc(O)c(O)cc1O)c1c(O)cc(O)cc1O.O=C(c1cc(O)cc(O)c1O)c1c(O)cc(O)cc1O
InChIInChI=1S/4C13H10O7/c14-5-1-7(12(19)10(18)4-5)13(20)11-8(16)2-6(15)3-9(11)17;2*14-5-1-10(18)12(11(19)2-5)13(20)6-3-8(16)9(17)4-7(6)15;14-5-1-7(16)11(8(17)2-5)13(20)12-9(18)3-6(15)4-10(12)19/h4*1-4,14-19H
InChIKeyHMALWPSGDMIEEZ-UHFFFAOYSA-N
XLogP4.60
TPSA553.80 Ų
H-Bond Donors24
H-Bond Acceptors28
Rotatable Bonds8
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001112.86
LogP ≤ 54.60
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

(2,3,4,6-tetrahydroxyphenyl)-(2,4,6-trihydroxyphenyl)methanone
CID 146550128
(2,4,5-trihydroxyphenyl)-(3,4,5-trihydroxyphenyl)methanone
CID 21446297
(2,3-dihydroxy-4-methoxyphenyl)-(2,4,6-trihydroxyphenyl)methanone
CID 19910404
(2,4-dihydroxyphenyl)-(2,3,6-trihydroxyphenyl)methanone
CID 57131644
(2,3-dihydroxyphenyl)-(2,3,4,5,6-pentahydroxyphenyl)methanone;(2,6-dihydroxyphenyl)-(2,3,4,5,6-pentahydroxyphenyl)methanone;(2,3,4,6-tetrahydroxyphenyl)-(2,3,4-trihydroxyphenyl)methanone;(2,3,4,6-tetrahydroxyphenyl)-(2,3,6-trihydroxyphenyl)methanone;(2,3,5,6-tetrahydroxyphenyl)-(2,3,4-trihydroxyphenyl)methanone;(2,3,5,6-tetrahydroxyphenyl)-(2,3,6-trihydroxyphenyl)methanone
CID 161375708
bis(2,4-dihydroxy-6-methylphenyl)methanone
CID 23364960
(3,5-dihydroxyphenyl)-(2,3,4,5-tetrahydroxyphenyl)methanone
CID 19910358
(2,4-dihydroxyphenyl)-(2,4,5-trihydroxyphenyl)methanone;(3,4-dihydroxyphenyl)-(2,4,5-trihydroxyphenyl)methanone;(3,4-dihydroxyphenyl)-(3,4,5-trihydroxyphenyl)methanone;(4-hydroxyphenyl)-(2,4,5-trihydroxyphenyl)methanone;(4-hydroxyphenyl)-(3,4,5-trihydroxyphenyl)methanone;(2,3,4,5-tetrahydroxyphenyl)-(3,4,5-trihydroxyphenyl)methanone;(2,3,4-trihydroxyphenyl)-(2,4,5-trihydroxyphenyl)methanone;(2,3,4-trihydroxyphenyl)-(3,4,5-trihydroxyphenyl)methanone
CID 157438816
2-(3,4-dihydroxybenzoyl)-4,6-dihydroxybenzoic acid
CID 101344973
ethyl 2,3,5-trihydroxybenzoate
CID 139843169
3,5-dihydroxy-2-methanidylbenzoic acid;iron;bis(2,3,5-trihydroxybenzoic acid)
CID 159694959
sodium 2,4,5-trihydroxybenzoic acid
CID 54609951

Frequently Asked Questions

What is the IUPAC name of bis(2,4,6-trihydroxyphenyl)methanone;(2,3,5-trihydroxyphenyl)-(2,4,6-trihydroxyphenyl)methanone;bis((2,4,5-trihydroxyphenyl)-(2,4,6-trihydroxyphenyl)methanone)?
The IUPAC name of bis(2,4,6-trihydroxyphenyl)methanone;(2,3,5-trihydroxyphenyl)-(2,4,6-trihydroxyphenyl)methanone;bis((2,4,5-trihydroxyphenyl)-(2,4,6-trihydroxyphenyl)methanone) (CID 158519413) is bis(2,4,6-trihydroxyphenyl)methanone;(2,3,5-trihydroxyphenyl)-(2,4,6-trihydroxyphenyl)methanone;bis((2,4,5-trihydroxyphenyl)-(2,4,6-trihydroxyphenyl)methanone).
What is the SMILES notation for bis(2,4,6-trihydroxyphenyl)methanone;(2,3,5-trihydroxyphenyl)-(2,4,6-trihydroxyphenyl)methanone;bis((2,4,5-trihydroxyphenyl)-(2,4,6-trihydroxyphenyl)methanone)?
The canonical SMILES for bis(2,4,6-trihydroxyphenyl)methanone;(2,3,5-trihydroxyphenyl)-(2,4,6-trihydroxyphenyl)methanone;bis((2,4,5-trihydroxyphenyl)-(2,4,6-trihydroxyphenyl)methanone) is O=C(c1c(O)cc(O)cc1O)c1c(O)cc(O)cc1O.O=C(c1cc(O)c(O)cc1O)c1c(O)cc(O)cc1O.O=C(c1cc(O)c(O)cc1O)c1c(O)cc(O)cc1O.O=C(c1cc(O)cc(O)c1O)c1c(O)cc(O)cc1O.
What is the InChIKey of bis(2,4,6-trihydroxyphenyl)methanone;(2,3,5-trihydroxyphenyl)-(2,4,6-trihydroxyphenyl)methanone;bis((2,4,5-trihydroxyphenyl)-(2,4,6-trihydroxyphenyl)methanone)?
The InChIKey is HMALWPSGDMIEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/4C13H10O7/c14-5-1-7(12(19)10(18)4-5)13(20)11-8(16)2-6(15)3-9(11)17;2*14-5-1-10(18)12(11(19)2-5)13(20)6-3-8(16)9(17)4-7(6)15;14-5-1-7(16)11(8(17)2-5)13(20)12-9(18)3-6(15)4-10(12)19/h4*1-4,14-19H.
What are the key properties of bis(2,4,6-trihydroxyphenyl)methanone;(2,3,5-trihydroxyphenyl)-(2,4,6-trihydroxyphenyl)methanone;bis((2,4,5-trihydroxyphenyl)-(2,4,6-trihydroxyphenyl)methanone)?
bis(2,4,6-trihydroxyphenyl)methanone;(2,3,5-trihydroxyphenyl)-(2,4,6-trihydroxyphenyl)methanone;bis((2,4,5-trihydroxyphenyl)-(2,4,6-trihydroxyphenyl)methanone) has a molecular weight of 1112.86 g/mol, XLogP of 4.60, 8 rotatable bonds, 24 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,4,6-trihydroxyphenyl)methanone;(2,3,5-trihydroxyphenyl)-(2,4,6-trihydroxyphenyl)methanone;bis((2,4,5-trihydroxyphenyl)-(2,4,6-trihydroxyphenyl)methanone) is sourced from PubChem (CID 158519413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).