5,6-dihydroxy-3,3,4,7-tetramethyl-2H-inden-1-one

C13H16O3 — CID 91518429

IUPAC5,6-dihydroxy-3,3,4,7-tetramethyl-2H-inden-1-one
SMILESCc1c(O)c(O)c(C)c2c1C(=O)CC2(C)C
InChIInChI=1S/C13H16O3/c1-6-9-8(14)5-13(3,4)10(9)7(2)12(16)11(6)15/h15-16H,5H2,1-4H3
InChIKeyFOKOCDWEEFAWLZ-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.58
Rot. Bonds

About 5,6-dihydroxy-3,3,4,7-tetramethyl-2H-inden-1-one

5,6-dihydroxy-3,3,4,7-tetramethyl-2H-inden-1-one (PubChem CID 91518429) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 5,6-dihydroxy-3,3,4,7-tetramethyl-2H-inden-1-one.

Molecular Properties

Compound Name5,6-dihydroxy-3,3,4,7-tetramethyl-2H-inden-1-one
PubChem CID91518429
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name5,6-dihydroxy-3,3,4,7-tetramethyl-2H-inden-1-one
SMILESCc1c(O)c(O)c(C)c2c1C(=O)CC2(C)C
InChIInChI=1S/C13H16O3/c1-6-9-8(14)5-13(3,4)10(9)7(2)12(16)11(6)15/h15-16H,5H2,1-4H3
InChIKeyFOKOCDWEEFAWLZ-UHFFFAOYSA-N
XLogP2.58
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

3,3,4,5,6,7-hexamethyl-2H-inden-1-one
CID 22946125
3,3,4-trimethyl-2H-inden-1-one
CID 22924740
4,7-diethyl-3,3-dimethyl-2H-inden-1-one
CID 79837642
2-hydroxy-3,5,5-trimethylcyclohex-2-ene-1,4-dione;methane
CID 143210953
7-chloro-4-fluoro-3,3,6-trimethyl-2H-inden-1-one
CID 130993822
2-amino-3-hydroxy-4,4-dimethylcyclopent-2-en-1-one
CID 20726508
6-fluoro-3,3,5,7-tetramethyl-2H-inden-1-one
CID 79838020
3-ethyl-7-hydroxy-3,4,6-trimethyl-2H-inden-1-one
CID 118203784
5-hydroxy-4-methyl-2,3,7,8-tetrahydro-1H-cyclopenta[a]naphthalene-6,9-dione
CID 13220238
7-chloro-3,3-dimethyl-2H-inden-1-one
CID 131111050
7-hydroxy-5-(2-hydroxyethyl)-2,2,4,6-tetramethyl-3H-inden-1-one
CID 20980694
3,3,4,6-tetramethyl-2H-inden-1-one
CID 599679

Frequently Asked Questions

What is the IUPAC name of 5,6-dihydroxy-3,3,4,7-tetramethyl-2H-inden-1-one?
The IUPAC name of 5,6-dihydroxy-3,3,4,7-tetramethyl-2H-inden-1-one (CID 91518429) is 5,6-dihydroxy-3,3,4,7-tetramethyl-2H-inden-1-one.
What is the SMILES notation for 5,6-dihydroxy-3,3,4,7-tetramethyl-2H-inden-1-one?
The canonical SMILES for 5,6-dihydroxy-3,3,4,7-tetramethyl-2H-inden-1-one is Cc1c(O)c(O)c(C)c2c1C(=O)CC2(C)C.
What is the InChIKey of 5,6-dihydroxy-3,3,4,7-tetramethyl-2H-inden-1-one?
The InChIKey is FOKOCDWEEFAWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-6-9-8(14)5-13(3,4)10(9)7(2)12(16)11(6)15/h15-16H,5H2,1-4H3.
What are the key properties of 5,6-dihydroxy-3,3,4,7-tetramethyl-2H-inden-1-one?
5,6-dihydroxy-3,3,4,7-tetramethyl-2H-inden-1-one has a molecular weight of 220.27 g/mol, XLogP of 2.58, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydroxy-3,3,4,7-tetramethyl-2H-inden-1-one is sourced from PubChem (CID 91518429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).