5,8-dihydroxy-2,2-dimethyl-7-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one

C23H22O5 — CID 509270

IUPAC5,8-dihydroxy-2,2-dimethyl-7-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one
SMILESCC(C)=CCc1c(O)ccc2oc3cc4c(c(O)c3c(=O)c12)C=CC(C)(C)O4
InChIInChI=1S/C23H22O5/c1-12(2)5-6-13-15(24)7-8-16-19(13)22(26)20-18(27-16)11-17-14(21(20)25)9-10-23(3,4)28-17/h5,7-11,24-25H,6H2,1-4H3
InChIKeySDKLJUCURHMDBQ-UHFFFAOYSA-N
MW378.42 g/mol
LogP5.05
Rot. Bonds2

About 5,8-dihydroxy-2,2-dimethyl-7-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one

5,8-dihydroxy-2,2-dimethyl-7-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one (PubChem CID 509270) has the molecular formula C23H22O5 and a molecular weight of 378.42 g/mol. Its IUPAC name is 5,8-dihydroxy-2,2-dimethyl-7-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one.

Molecular Properties

Compound Name5,8-dihydroxy-2,2-dimethyl-7-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one
PubChem CID509270
Molecular FormulaC23H22O5
Molecular Weight378.42 g/mol
Exact Mass378.15
IUPAC Name5,8-dihydroxy-2,2-dimethyl-7-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one
SMILESCC(C)=CCc1c(O)ccc2oc3cc4c(c(O)c3c(=O)c12)C=CC(C)(C)O4
InChIInChI=1S/C23H22O5/c1-12(2)5-6-13-15(24)7-8-16-19(13)22(26)20-18(27-16)11-17-14(21(20)25)9-10-23(3,4)28-17/h5,7-11,24-25H,6H2,1-4H3
InChIKeySDKLJUCURHMDBQ-UHFFFAOYSA-N
XLogP5.05
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.42
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 5,8-dihydroxy-2,2-dimethyl-7-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one?
The IUPAC name of 5,8-dihydroxy-2,2-dimethyl-7-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one (CID 509270) is 5,8-dihydroxy-2,2-dimethyl-7-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one.
What is the SMILES notation for 5,8-dihydroxy-2,2-dimethyl-7-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one?
The canonical SMILES for 5,8-dihydroxy-2,2-dimethyl-7-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one is CC(C)=CCc1c(O)ccc2oc3cc4c(c(O)c3c(=O)c12)C=CC(C)(C)O4.
What is the InChIKey of 5,8-dihydroxy-2,2-dimethyl-7-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one?
The InChIKey is SDKLJUCURHMDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O5/c1-12(2)5-6-13-15(24)7-8-16-19(13)22(26)20-18(27-16)11-17-14(21(20)25)9-10-23(3,4)28-17/h5,7-11,24-25H,6H2,1-4H3.
What are the key properties of 5,8-dihydroxy-2,2-dimethyl-7-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one?
5,8-dihydroxy-2,2-dimethyl-7-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one has a molecular weight of 378.42 g/mol, XLogP of 5.05, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dihydroxy-2,2-dimethyl-7-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one is sourced from PubChem (CID 509270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).