2,2-dimethyl-1-(3,4,5-trihydroxyphenyl)propan-1-one;2,2-dimethyl-1-[3,4,5-tris(phenylmethoxy)phenyl]propan-1-one

C43H46O8 — CID 158298213

IUPAC2,2-dimethyl-1-(3,4,5-trihydroxyphenyl)propan-1-one;2,2-dimethyl-1-[3,4,5-tris(phenylmethoxy)phenyl]propan-1-one
SMILESCC(C)(C)C(=O)c1cc(O)c(O)c(O)c1.CC(C)(C)C(=O)c1cc(OCc2ccccc2)c(OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C32H32O4.C11H14O4/c1-32(2,3)31(33)27-19-28(34-21-24-13-7-4-8-14-24)30(36-23-26-17-11-6-12-18-26)29(20-27)35-22-25-15-9-5-10-16-25;1-11(2,3)10(15)6-4-7(12)9(14)8(13)5-6/h4-20H,21-23H2,1-3H3;4-5,12-14H,1-3H3
InChIKeyGMEFBDNMPJMLTD-UHFFFAOYSA-N
MW690.83 g/mol
LogP9.68
Rot. Bonds11

About 2,2-dimethyl-1-(3,4,5-trihydroxyphenyl)propan-1-one;2,2-dimethyl-1-[3,4,5-tris(phenylmethoxy)phenyl]propan-1-one

2,2-dimethyl-1-(3,4,5-trihydroxyphenyl)propan-1-one;2,2-dimethyl-1-[3,4,5-tris(phenylmethoxy)phenyl]propan-1-one (PubChem CID 158298213) has the molecular formula C43H46O8 and a molecular weight of 690.83 g/mol. Its IUPAC name is 2,2-dimethyl-1-(3,4,5-trihydroxyphenyl)propan-1-one;2,2-dimethyl-1-[3,4,5-tris(phenylmethoxy)phenyl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-(3,4,5-trihydroxyphenyl)propan-1-one;2,2-dimethyl-1-[3,4,5-tris(phenylmethoxy)phenyl]propan-1-one
PubChem CID158298213
Molecular FormulaC43H46O8
Molecular Weight690.83 g/mol
Exact Mass690.32
IUPAC Name2,2-dimethyl-1-(3,4,5-trihydroxyphenyl)propan-1-one;2,2-dimethyl-1-[3,4,5-tris(phenylmethoxy)phenyl]propan-1-one
SMILESCC(C)(C)C(=O)c1cc(O)c(O)c(O)c1.CC(C)(C)C(=O)c1cc(OCc2ccccc2)c(OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C32H32O4.C11H14O4/c1-32(2,3)31(33)27-19-28(34-21-24-13-7-4-8-14-24)30(36-23-26-17-11-6-12-18-26)29(20-27)35-22-25-15-9-5-10-16-25;1-11(2,3)10(15)6-4-7(12)9(14)8(13)5-6/h4-20H,21-23H2,1-3H3;4-5,12-14H,1-3H3
InChIKeyGMEFBDNMPJMLTD-UHFFFAOYSA-N
XLogP9.68
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.83
LogP ≤ 59.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-1-(3,4,5-trihydroxyphenyl)propan-1-one
CID 59932058
2,2-dimethyl-1-(4-phenylmethoxyphenyl)propan-1-one
CID 14125672
3,5-bis(methoxymethoxy)-4-phenylmethoxybenzoic acid
CID 24899884
benzyl 3,4,5-trihydroxybenzoate
CID 16656514
3-methoxy-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxybenzamide
CID 126484008
3-hydroxy-2-methyl-4,5-bis(phenylmethoxy)benzoic acid
CID 175815077
8-methyl-4-phenylmethoxynaphthalene-2-carboxylic acid
CID 118562139
3,5-dimethoxy-4-phenylmethoxybenzoic acid;3,5-dimethoxy-4-phenylmethoxybenzoyl chloride
CID 159259540
4-tert-butyl-2-phenylmethoxyphenol
CID 18795860
3,5-dihydroxy-2-phenylmethoxybenzoic acid
CID 118873136
3-fluoro-4-methyl-5-phenylmethoxybenzoic acid
CID 67217575
1-(2-hydroxyphenyl)-3-[3,4,5-tris(phenylmethoxy)phenyl]prop-2-en-1-one
CID 175537344

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-(3,4,5-trihydroxyphenyl)propan-1-one;2,2-dimethyl-1-[3,4,5-tris(phenylmethoxy)phenyl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-(3,4,5-trihydroxyphenyl)propan-1-one;2,2-dimethyl-1-[3,4,5-tris(phenylmethoxy)phenyl]propan-1-one (CID 158298213) is 2,2-dimethyl-1-(3,4,5-trihydroxyphenyl)propan-1-one;2,2-dimethyl-1-[3,4,5-tris(phenylmethoxy)phenyl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-(3,4,5-trihydroxyphenyl)propan-1-one;2,2-dimethyl-1-[3,4,5-tris(phenylmethoxy)phenyl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-(3,4,5-trihydroxyphenyl)propan-1-one;2,2-dimethyl-1-[3,4,5-tris(phenylmethoxy)phenyl]propan-1-one is CC(C)(C)C(=O)c1cc(O)c(O)c(O)c1.CC(C)(C)C(=O)c1cc(OCc2ccccc2)c(OCc2ccccc2)c(OCc2ccccc2)c1.
What is the InChIKey of 2,2-dimethyl-1-(3,4,5-trihydroxyphenyl)propan-1-one;2,2-dimethyl-1-[3,4,5-tris(phenylmethoxy)phenyl]propan-1-one?
The InChIKey is GMEFBDNMPJMLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32O4.C11H14O4/c1-32(2,3)31(33)27-19-28(34-21-24-13-7-4-8-14-24)30(36-23-26-17-11-6-12-18-26)29(20-27)35-22-25-15-9-5-10-16-25;1-11(2,3)10(15)6-4-7(12)9(14)8(13)5-6/h4-20H,21-23H2,1-3H3;4-5,12-14H,1-3H3.
What are the key properties of 2,2-dimethyl-1-(3,4,5-trihydroxyphenyl)propan-1-one;2,2-dimethyl-1-[3,4,5-tris(phenylmethoxy)phenyl]propan-1-one?
2,2-dimethyl-1-(3,4,5-trihydroxyphenyl)propan-1-one;2,2-dimethyl-1-[3,4,5-tris(phenylmethoxy)phenyl]propan-1-one has a molecular weight of 690.83 g/mol, XLogP of 9.68, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-(3,4,5-trihydroxyphenyl)propan-1-one;2,2-dimethyl-1-[3,4,5-tris(phenylmethoxy)phenyl]propan-1-one is sourced from PubChem (CID 158298213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).