2-(3,3-dimethylbutyl)-1,3,6,7-tetrahydroxyxanthen-9-one

C19H20O6 — CID 10043107

IUPAC2-(3,3-dimethylbutyl)-1,3,6,7-tetrahydroxyxanthen-9-one
SMILESCC(C)(C)CCc1c(O)cc2oc3cc(O)c(O)cc3c(=O)c2c1O
InChIInChI=1S/C19H20O6/c1-19(2,3)5-4-9-11(20)7-15-16(17(9)23)18(24)10-6-12(21)13(22)8-14(10)25-15/h6-8,20-23H,4-5H2,1-3H3
InChIKeyAGRRNYOLFZLIMF-UHFFFAOYSA-N
MW344.36 g/mol
LogP3.75
Rot. Bonds2

About 2-(3,3-dimethylbutyl)-1,3,6,7-tetrahydroxyxanthen-9-one

2-(3,3-dimethylbutyl)-1,3,6,7-tetrahydroxyxanthen-9-one (PubChem CID 10043107) has the molecular formula C19H20O6 and a molecular weight of 344.36 g/mol. Its IUPAC name is 2-(3,3-dimethylbutyl)-1,3,6,7-tetrahydroxyxanthen-9-one.

Molecular Properties

Compound Name2-(3,3-dimethylbutyl)-1,3,6,7-tetrahydroxyxanthen-9-one
PubChem CID10043107
Molecular FormulaC19H20O6
Molecular Weight344.36 g/mol
Exact Mass344.13
IUPAC Name2-(3,3-dimethylbutyl)-1,3,6,7-tetrahydroxyxanthen-9-one
SMILESCC(C)(C)CCc1c(O)cc2oc3cc(O)c(O)cc3c(=O)c2c1O
InChIInChI=1S/C19H20O6/c1-19(2,3)5-4-9-11(20)7-15-16(17(9)23)18(24)10-6-12(21)13(22)8-14(10)25-15/h6-8,20-23H,4-5H2,1-3H3
InChIKeyAGRRNYOLFZLIMF-UHFFFAOYSA-N
XLogP3.75
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 53.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

3,6,7-trihydroxy-2-methyl-9-oxoxanthen-1-olate
CID 143807466
1,3,6-trihydroxy-2-(3-methylbut-2-enyl)xanthen-9-one
CID 26250237
2-(3,3-dimethylpentyl)-1,7-dihydroxy-3-methoxyxanthen-9-one
CID 69439479
1-(3,7-dimethylocta-2,6-dienyl)-3,6,8-trihydroxy-7-(3-hydroxy-3-methylbutyl)-2-methoxyxanthen-9-one
CID 73119405
1,3-dihydroxy-6-methyl-2-(pyrrolidin-1-ylmethyl)xanthen-9-one
CID 90469091
1,3,5-trihydroxy-2-[(E)-2-methylbut-2-enyl]xanthen-9-one
CID 102003041
2,3,7-trihydroxyxanthen-9-one
CID 14528805
6-ethoxy-1,3-dihydroxy-7-methoxy-2,8-bis(3-methylbutyl)xanthen-9-one
CID 71520854
1,3,6-trihydroxy-2,5-bis(3-methylbut-2-enyl)xanthen-9-one
CID 70692085
2,3,5,7-tetrahydroxyxanthen-9-one
CID 162847405
1,3-dihydroxy-6-(2-hydroxyethoxy)-7-methoxy-2,8-bis(3-methylbutyl)xanthen-9-one
CID 71598211
1,3,5-trihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(3-methylbut-2-enyl)xanthen-9-one
CID 5323589

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutyl)-1,3,6,7-tetrahydroxyxanthen-9-one?
The IUPAC name of 2-(3,3-dimethylbutyl)-1,3,6,7-tetrahydroxyxanthen-9-one (CID 10043107) is 2-(3,3-dimethylbutyl)-1,3,6,7-tetrahydroxyxanthen-9-one.
What is the SMILES notation for 2-(3,3-dimethylbutyl)-1,3,6,7-tetrahydroxyxanthen-9-one?
The canonical SMILES for 2-(3,3-dimethylbutyl)-1,3,6,7-tetrahydroxyxanthen-9-one is CC(C)(C)CCc1c(O)cc2oc3cc(O)c(O)cc3c(=O)c2c1O.
What is the InChIKey of 2-(3,3-dimethylbutyl)-1,3,6,7-tetrahydroxyxanthen-9-one?
The InChIKey is AGRRNYOLFZLIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O6/c1-19(2,3)5-4-9-11(20)7-15-16(17(9)23)18(24)10-6-12(21)13(22)8-14(10)25-15/h6-8,20-23H,4-5H2,1-3H3.
What are the key properties of 2-(3,3-dimethylbutyl)-1,3,6,7-tetrahydroxyxanthen-9-one?
2-(3,3-dimethylbutyl)-1,3,6,7-tetrahydroxyxanthen-9-one has a molecular weight of 344.36 g/mol, XLogP of 3.75, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutyl)-1,3,6,7-tetrahydroxyxanthen-9-one is sourced from PubChem (CID 10043107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).