6,10,11-trihydroxy-3,3-dimethyl-5-(2-methylbut-3-en-2-yl)pyrano[2,3-c]xanthen-7-one

C23H22O6 — CID 162933276

IUPAC6,10,11-trihydroxy-3,3-dimethyl-5-(2-methylbut-3-en-2-yl)pyrano[2,3-c]xanthen-7-one
SMILESC=CC(C)(C)c1c2c(c3oc4c(O)c(O)ccc4c(=O)c3c1O)C=CC(C)(C)O2
InChIInChI=1S/C23H22O6/c1-6-22(2,3)15-18(27)14-16(25)11-7-8-13(24)17(26)21(11)28-19(14)12-9-10-23(4,5)29-20(12)15/h6-10,24,26-27H,1H2,2-5H3
InChIKeyBAQLZXBGJKTVNJ-UHFFFAOYSA-N
MW394.42 g/mol
LogP4.71
Rot. Bonds2

About 6,10,11-trihydroxy-3,3-dimethyl-5-(2-methylbut-3-en-2-yl)pyrano[2,3-c]xanthen-7-one

6,10,11-trihydroxy-3,3-dimethyl-5-(2-methylbut-3-en-2-yl)pyrano[2,3-c]xanthen-7-one (PubChem CID 162933276) has the molecular formula C23H22O6 and a molecular weight of 394.42 g/mol. Its IUPAC name is 6,10,11-trihydroxy-3,3-dimethyl-5-(2-methylbut-3-en-2-yl)pyrano[2,3-c]xanthen-7-one.

Molecular Properties

Compound Name6,10,11-trihydroxy-3,3-dimethyl-5-(2-methylbut-3-en-2-yl)pyrano[2,3-c]xanthen-7-one
PubChem CID162933276
Molecular FormulaC23H22O6
Molecular Weight394.42 g/mol
Exact Mass394.14
IUPAC Name6,10,11-trihydroxy-3,3-dimethyl-5-(2-methylbut-3-en-2-yl)pyrano[2,3-c]xanthen-7-one
SMILESC=CC(C)(C)c1c2c(c3oc4c(O)c(O)ccc4c(=O)c3c1O)C=CC(C)(C)O2
InChIInChI=1S/C23H22O6/c1-6-22(2,3)15-18(27)14-16(25)11-7-8-13(24)17(26)21(11)28-19(14)12-9-10-23(4,5)29-20(12)15/h6-10,24,26-27H,1H2,2-5H3
InChIKeyBAQLZXBGJKTVNJ-UHFFFAOYSA-N
XLogP4.71
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 54.71
H-Bond Donors ≤ 53
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,10,11-trihydroxy-3,3-dimethyl-5-(2-methylbut-3-en-2-yl)pyrano[2,3-c]xanthen-7-one?
The IUPAC name of 6,10,11-trihydroxy-3,3-dimethyl-5-(2-methylbut-3-en-2-yl)pyrano[2,3-c]xanthen-7-one (CID 162933276) is 6,10,11-trihydroxy-3,3-dimethyl-5-(2-methylbut-3-en-2-yl)pyrano[2,3-c]xanthen-7-one.
What is the SMILES notation for 6,10,11-trihydroxy-3,3-dimethyl-5-(2-methylbut-3-en-2-yl)pyrano[2,3-c]xanthen-7-one?
The canonical SMILES for 6,10,11-trihydroxy-3,3-dimethyl-5-(2-methylbut-3-en-2-yl)pyrano[2,3-c]xanthen-7-one is C=CC(C)(C)c1c2c(c3oc4c(O)c(O)ccc4c(=O)c3c1O)C=CC(C)(C)O2.
What is the InChIKey of 6,10,11-trihydroxy-3,3-dimethyl-5-(2-methylbut-3-en-2-yl)pyrano[2,3-c]xanthen-7-one?
The InChIKey is BAQLZXBGJKTVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O6/c1-6-22(2,3)15-18(27)14-16(25)11-7-8-13(24)17(26)21(11)28-19(14)12-9-10-23(4,5)29-20(12)15/h6-10,24,26-27H,1H2,2-5H3.
What are the key properties of 6,10,11-trihydroxy-3,3-dimethyl-5-(2-methylbut-3-en-2-yl)pyrano[2,3-c]xanthen-7-one?
6,10,11-trihydroxy-3,3-dimethyl-5-(2-methylbut-3-en-2-yl)pyrano[2,3-c]xanthen-7-one has a molecular weight of 394.42 g/mol, XLogP of 4.71, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,10,11-trihydroxy-3,3-dimethyl-5-(2-methylbut-3-en-2-yl)pyrano[2,3-c]xanthen-7-one is sourced from PubChem (CID 162933276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).