1-(3,4-dihydroxy-5-methylphenyl)-2-methylpropan-1-one;bis(2-methylpropyl 3,4,5-trihydroxybenzoate);bis(2-methyl-1-(3,4,5-trihydroxyphenyl)propan-1-one)

C53H66O21 — CID 165086770

IUPAC1-(3,4-dihydroxy-5-methylphenyl)-2-methylpropan-1-one;bis(2-methylpropyl 3,4,5-trihydroxybenzoate);bis(2-methyl-1-(3,4,5-trihydroxyphenyl)propan-1-one)
SMILESCC(C)C(=O)c1cc(O)c(O)c(O)c1.CC(C)C(=O)c1cc(O)c(O)c(O)c1.CC(C)COC(=O)c1cc(O)c(O)c(O)c1.CC(C)COC(=O)c1cc(O)c(O)c(O)c1.Cc1cc(C(=O)C(C)C)cc(O)c1O
InChIInChI=1S/2C11H14O5.C11H14O3.2C10H12O4/c2*1-6(2)5-16-11(15)7-3-8(12)10(14)9(13)4-7;1-6(2)10(13)8-4-7(3)11(14)9(12)5-8;2*1-5(2)9(13)6-3-7(11)10(14)8(12)4-6/h2*3-4,6,12-14H,5H2,1-2H3;4-6,12,14H,1-3H3;2*3-5,11-12,14H,1-2H3
InChIKeyWANGFPPMHHHSMF-UHFFFAOYSA-N
MW1039.09 g/mol
LogP8.76
Rot. Bonds12

About 1-(3,4-dihydroxy-5-methylphenyl)-2-methylpropan-1-one;bis(2-methylpropyl 3,4,5-trihydroxybenzoate);bis(2-methyl-1-(3,4,5-trihydroxyphenyl)propan-1-one)

1-(3,4-dihydroxy-5-methylphenyl)-2-methylpropan-1-one;bis(2-methylpropyl 3,4,5-trihydroxybenzoate);bis(2-methyl-1-(3,4,5-trihydroxyphenyl)propan-1-one) (PubChem CID 165086770) has the molecular formula C53H66O21 and a molecular weight of 1039.09 g/mol. Its IUPAC name is 1-(3,4-dihydroxy-5-methylphenyl)-2-methylpropan-1-one;bis(2-methylpropyl 3,4,5-trihydroxybenzoate);bis(2-methyl-1-(3,4,5-trihydroxyphenyl)propan-1-one).

Molecular Properties

Compound Name1-(3,4-dihydroxy-5-methylphenyl)-2-methylpropan-1-one;bis(2-methylpropyl 3,4,5-trihydroxybenzoate);bis(2-methyl-1-(3,4,5-trihydroxyphenyl)propan-1-one)
PubChem CID165086770
Molecular FormulaC53H66O21
Molecular Weight1039.09 g/mol
Exact Mass1038.41
IUPAC Name1-(3,4-dihydroxy-5-methylphenyl)-2-methylpropan-1-one;bis(2-methylpropyl 3,4,5-trihydroxybenzoate);bis(2-methyl-1-(3,4,5-trihydroxyphenyl)propan-1-one)
SMILESCC(C)C(=O)c1cc(O)c(O)c(O)c1.CC(C)C(=O)c1cc(O)c(O)c(O)c1.CC(C)COC(=O)c1cc(O)c(O)c(O)c1.CC(C)COC(=O)c1cc(O)c(O)c(O)c1.Cc1cc(C(=O)C(C)C)cc(O)c1O
InChIInChI=1S/2C11H14O5.C11H14O3.2C10H12O4/c2*1-6(2)5-16-11(15)7-3-8(12)10(14)9(13)4-7;1-6(2)10(13)8-4-7(3)11(14)9(12)5-8;2*1-5(2)9(13)6-3-7(11)10(14)8(12)4-6/h2*3-4,6,12-14H,5H2,1-2H3;4-6,12,14H,1-3H3;2*3-5,11-12,14H,1-2H3
InChIKeyWANGFPPMHHHSMF-UHFFFAOYSA-N
XLogP8.76
TPSA387.03 Ų
H-Bond Donors14
H-Bond Acceptors21
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001039.09
LogP ≤ 58.76
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxy-5-methylphenyl)-2-methylpropan-1-one;bis(2-methylpropyl 3,4,5-trihydroxybenzoate);bis(2-methyl-1-(3,4,5-trihydroxyphenyl)propan-1-one)?
The IUPAC name of 1-(3,4-dihydroxy-5-methylphenyl)-2-methylpropan-1-one;bis(2-methylpropyl 3,4,5-trihydroxybenzoate);bis(2-methyl-1-(3,4,5-trihydroxyphenyl)propan-1-one) (CID 165086770) is 1-(3,4-dihydroxy-5-methylphenyl)-2-methylpropan-1-one;bis(2-methylpropyl 3,4,5-trihydroxybenzoate);bis(2-methyl-1-(3,4,5-trihydroxyphenyl)propan-1-one).
What is the SMILES notation for 1-(3,4-dihydroxy-5-methylphenyl)-2-methylpropan-1-one;bis(2-methylpropyl 3,4,5-trihydroxybenzoate);bis(2-methyl-1-(3,4,5-trihydroxyphenyl)propan-1-one)?
The canonical SMILES for 1-(3,4-dihydroxy-5-methylphenyl)-2-methylpropan-1-one;bis(2-methylpropyl 3,4,5-trihydroxybenzoate);bis(2-methyl-1-(3,4,5-trihydroxyphenyl)propan-1-one) is CC(C)C(=O)c1cc(O)c(O)c(O)c1.CC(C)C(=O)c1cc(O)c(O)c(O)c1.CC(C)COC(=O)c1cc(O)c(O)c(O)c1.CC(C)COC(=O)c1cc(O)c(O)c(O)c1.Cc1cc(C(=O)C(C)C)cc(O)c1O.
What is the InChIKey of 1-(3,4-dihydroxy-5-methylphenyl)-2-methylpropan-1-one;bis(2-methylpropyl 3,4,5-trihydroxybenzoate);bis(2-methyl-1-(3,4,5-trihydroxyphenyl)propan-1-one)?
The InChIKey is WANGFPPMHHHSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H14O5.C11H14O3.2C10H12O4/c2*1-6(2)5-16-11(15)7-3-8(12)10(14)9(13)4-7;1-6(2)10(13)8-4-7(3)11(14)9(12)5-8;2*1-5(2)9(13)6-3-7(11)10(14)8(12)4-6/h2*3-4,6,12-14H,5H2,1-2H3;4-6,12,14H,1-3H3;2*3-5,11-12,14H,1-2H3.
What are the key properties of 1-(3,4-dihydroxy-5-methylphenyl)-2-methylpropan-1-one;bis(2-methylpropyl 3,4,5-trihydroxybenzoate);bis(2-methyl-1-(3,4,5-trihydroxyphenyl)propan-1-one)?
1-(3,4-dihydroxy-5-methylphenyl)-2-methylpropan-1-one;bis(2-methylpropyl 3,4,5-trihydroxybenzoate);bis(2-methyl-1-(3,4,5-trihydroxyphenyl)propan-1-one) has a molecular weight of 1039.09 g/mol, XLogP of 8.76, 12 rotatable bonds, 14 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxy-5-methylphenyl)-2-methylpropan-1-one;bis(2-methylpropyl 3,4,5-trihydroxybenzoate);bis(2-methyl-1-(3,4,5-trihydroxyphenyl)propan-1-one) is sourced from PubChem (CID 165086770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).