3-(3,4-dihydroxyphenyl)-1-methyl-2,3-dihydro-1H-indene-4,5-diol

C16H16O4 — CID 67392181

IUPAC3-(3,4-dihydroxyphenyl)-1-methyl-2,3-dihydro-1H-indene-4,5-diol
SMILESCC1CC(c2ccc(O)c(O)c2)c2c1ccc(O)c2O
InChIInChI=1S/C16H16O4/c1-8-6-11(9-2-4-12(17)14(19)7-9)15-10(8)3-5-13(18)16(15)20/h2-5,7-8,11,17-20H,6H2,1H3
InChIKeyWOOMYYHYWLXERO-UHFFFAOYSA-N
MW272.30 g/mol
LogP3.15
Rot. Bonds1

About 3-(3,4-dihydroxyphenyl)-1-methyl-2,3-dihydro-1H-indene-4,5-diol

3-(3,4-dihydroxyphenyl)-1-methyl-2,3-dihydro-1H-indene-4,5-diol (PubChem CID 67392181) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is 3-(3,4-dihydroxyphenyl)-1-methyl-2,3-dihydro-1H-indene-4,5-diol.

Molecular Properties

Compound Name3-(3,4-dihydroxyphenyl)-1-methyl-2,3-dihydro-1H-indene-4,5-diol
PubChem CID67392181
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name3-(3,4-dihydroxyphenyl)-1-methyl-2,3-dihydro-1H-indene-4,5-diol
SMILESCC1CC(c2ccc(O)c(O)c2)c2c1ccc(O)c2O
InChIInChI=1S/C16H16O4/c1-8-6-11(9-2-4-12(17)14(19)7-9)15-10(8)3-5-13(18)16(15)20/h2-5,7-8,11,17-20H,6H2,1H3
InChIKeyWOOMYYHYWLXERO-UHFFFAOYSA-N
XLogP3.15
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 53.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 3-(3,4-dihydroxyphenyl)-1-methyl-2,3-dihydro-1H-indene-4,5-diol?
The IUPAC name of 3-(3,4-dihydroxyphenyl)-1-methyl-2,3-dihydro-1H-indene-4,5-diol (CID 67392181) is 3-(3,4-dihydroxyphenyl)-1-methyl-2,3-dihydro-1H-indene-4,5-diol.
What is the SMILES notation for 3-(3,4-dihydroxyphenyl)-1-methyl-2,3-dihydro-1H-indene-4,5-diol?
The canonical SMILES for 3-(3,4-dihydroxyphenyl)-1-methyl-2,3-dihydro-1H-indene-4,5-diol is CC1CC(c2ccc(O)c(O)c2)c2c1ccc(O)c2O.
What is the InChIKey of 3-(3,4-dihydroxyphenyl)-1-methyl-2,3-dihydro-1H-indene-4,5-diol?
The InChIKey is WOOMYYHYWLXERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4/c1-8-6-11(9-2-4-12(17)14(19)7-9)15-10(8)3-5-13(18)16(15)20/h2-5,7-8,11,17-20H,6H2,1H3.
What are the key properties of 3-(3,4-dihydroxyphenyl)-1-methyl-2,3-dihydro-1H-indene-4,5-diol?
3-(3,4-dihydroxyphenyl)-1-methyl-2,3-dihydro-1H-indene-4,5-diol has a molecular weight of 272.30 g/mol, XLogP of 3.15, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydroxyphenyl)-1-methyl-2,3-dihydro-1H-indene-4,5-diol is sourced from PubChem (CID 67392181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).