5-(3,4-dihydroxy-2-methoxyphenyl)-2,2-dimethyl-5-phenyl-1,3-dioxane-4,6-dione

C19H18O7 — CID 102301008

IUPAC5-(3,4-dihydroxy-2-methoxyphenyl)-2,2-dimethyl-5-phenyl-1,3-dioxane-4,6-dione
SMILESCOc1c(C2(c3ccccc3)C(=O)OC(C)(C)OC2=O)ccc(O)c1O
InChIInChI=1S/C19H18O7/c1-18(2)25-16(22)19(17(23)26-18,11-7-5-4-6-8-11)12-9-10-13(20)14(21)15(12)24-3/h4-10,20-21H,1-3H3
InChIKeyGIMVDTQOVNTWGH-UHFFFAOYSA-N
MW358.35 g/mol
LogP2.23
Rot. Bonds3

About 5-(3,4-dihydroxy-2-methoxyphenyl)-2,2-dimethyl-5-phenyl-1,3-dioxane-4,6-dione

5-(3,4-dihydroxy-2-methoxyphenyl)-2,2-dimethyl-5-phenyl-1,3-dioxane-4,6-dione (PubChem CID 102301008) has the molecular formula C19H18O7 and a molecular weight of 358.35 g/mol. Its IUPAC name is 5-(3,4-dihydroxy-2-methoxyphenyl)-2,2-dimethyl-5-phenyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-(3,4-dihydroxy-2-methoxyphenyl)-2,2-dimethyl-5-phenyl-1,3-dioxane-4,6-dione
PubChem CID102301008
Molecular FormulaC19H18O7
Molecular Weight358.35 g/mol
Exact Mass358.11
IUPAC Name5-(3,4-dihydroxy-2-methoxyphenyl)-2,2-dimethyl-5-phenyl-1,3-dioxane-4,6-dione
SMILESCOc1c(C2(c3ccccc3)C(=O)OC(C)(C)OC2=O)ccc(O)c1O
InChIInChI=1S/C19H18O7/c1-18(2)25-16(22)19(17(23)26-18,11-7-5-4-6-8-11)12-9-10-13(20)14(21)15(12)24-3/h4-10,20-21H,1-3H3
InChIKeyGIMVDTQOVNTWGH-UHFFFAOYSA-N
XLogP2.23
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-acetyl-3-(3,4-dihydroxy-2-methoxyphenyl)-4H-chromen-2-one
CID 135071035
6-hydroxy-3-(2-methoxyphenyl)-3-phenyl-1-benzofuran-2-one
CID 57414824
(5S)-2,2,5-trimethyl-5-phenyl-1,3-dioxolan-4-one
CID 129405830
(5R)-4-hydroxy-5-methyl-5-phenylfuran-2-one
CID 69070002
3-hydroxy-2-methoxycyclohepta-2,4,6-trien-1-one
CID 2755139
methyl 3-hydroxy-4,4-dimethyl-5-oxo-2,2-diphenyloxolane-3-carboxylate
CID 14077313
3-(3,4-dihydroxy-2-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 137379047
2,2-dimethyl-5-phenyl-5-propyl-1,3-dioxolan-4-one
CID 175481481
5,5-diethyl-3,3-diphenyloxolane-2,4-dione
CID 17399151
1-methoxy-3,3-diphenylindol-2-one
CID 156782915
2,2-dimethyl-6-trimethylsilyloxy-1,3-dioxin-4-one
CID 69047443
3,6-dihydroxy-2-methoxybenzoic acid
CID 15647609

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydroxy-2-methoxyphenyl)-2,2-dimethyl-5-phenyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-(3,4-dihydroxy-2-methoxyphenyl)-2,2-dimethyl-5-phenyl-1,3-dioxane-4,6-dione (CID 102301008) is 5-(3,4-dihydroxy-2-methoxyphenyl)-2,2-dimethyl-5-phenyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-(3,4-dihydroxy-2-methoxyphenyl)-2,2-dimethyl-5-phenyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-(3,4-dihydroxy-2-methoxyphenyl)-2,2-dimethyl-5-phenyl-1,3-dioxane-4,6-dione is COc1c(C2(c3ccccc3)C(=O)OC(C)(C)OC2=O)ccc(O)c1O.
What is the InChIKey of 5-(3,4-dihydroxy-2-methoxyphenyl)-2,2-dimethyl-5-phenyl-1,3-dioxane-4,6-dione?
The InChIKey is GIMVDTQOVNTWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O7/c1-18(2)25-16(22)19(17(23)26-18,11-7-5-4-6-8-11)12-9-10-13(20)14(21)15(12)24-3/h4-10,20-21H,1-3H3.
What are the key properties of 5-(3,4-dihydroxy-2-methoxyphenyl)-2,2-dimethyl-5-phenyl-1,3-dioxane-4,6-dione?
5-(3,4-dihydroxy-2-methoxyphenyl)-2,2-dimethyl-5-phenyl-1,3-dioxane-4,6-dione has a molecular weight of 358.35 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dihydroxy-2-methoxyphenyl)-2,2-dimethyl-5-phenyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 102301008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).