5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbutyl)-3,4-dihydropyrano[3,2-b]xanthen-6-one

C24H28O6 — CID 91864551

IUPAC5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbutyl)-3,4-dihydropyrano[3,2-b]xanthen-6-one
SMILESCOc1c(O)cc2oc3cc4c(c(O)c3c(=O)c2c1CCC(C)C)CCC(C)(C)O4
InChIInChI=1S/C24H28O6/c1-12(2)6-7-14-19-17(10-15(25)23(14)28-5)29-18-11-16-13(8-9-24(3,4)30-16)21(26)20(18)22(19)27/h10-12,25-26H,6-9H2,1-5H3
InChIKeyWPAWDBQGXNHXJS-UHFFFAOYSA-N
MW412.48 g/mol
LogP5.06
Rot. Bonds4

About 5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbutyl)-3,4-dihydropyrano[3,2-b]xanthen-6-one

5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbutyl)-3,4-dihydropyrano[3,2-b]xanthen-6-one (PubChem CID 91864551) has the molecular formula C24H28O6 and a molecular weight of 412.48 g/mol. Its IUPAC name is 5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbutyl)-3,4-dihydropyrano[3,2-b]xanthen-6-one.

Molecular Properties

Compound Name5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbutyl)-3,4-dihydropyrano[3,2-b]xanthen-6-one
PubChem CID91864551
Molecular FormulaC24H28O6
Molecular Weight412.48 g/mol
Exact Mass412.19
IUPAC Name5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbutyl)-3,4-dihydropyrano[3,2-b]xanthen-6-one
SMILESCOc1c(O)cc2oc3cc4c(c(O)c3c(=O)c2c1CCC(C)C)CCC(C)(C)O4
InChIInChI=1S/C24H28O6/c1-12(2)6-7-14-19-17(10-15(25)23(14)28-5)29-18-11-16-13(8-9-24(3,4)30-16)21(26)20(18)22(19)27/h10-12,25-26H,6-9H2,1-5H3
InChIKeyWPAWDBQGXNHXJS-UHFFFAOYSA-N
XLogP5.06
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.48
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbutyl)-3,4-dihydropyrano[3,2-b]xanthen-6-one?
The IUPAC name of 5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbutyl)-3,4-dihydropyrano[3,2-b]xanthen-6-one (CID 91864551) is 5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbutyl)-3,4-dihydropyrano[3,2-b]xanthen-6-one.
What is the SMILES notation for 5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbutyl)-3,4-dihydropyrano[3,2-b]xanthen-6-one?
The canonical SMILES for 5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbutyl)-3,4-dihydropyrano[3,2-b]xanthen-6-one is COc1c(O)cc2oc3cc4c(c(O)c3c(=O)c2c1CCC(C)C)CCC(C)(C)O4.
What is the InChIKey of 5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbutyl)-3,4-dihydropyrano[3,2-b]xanthen-6-one?
The InChIKey is WPAWDBQGXNHXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O6/c1-12(2)6-7-14-19-17(10-15(25)23(14)28-5)29-18-11-16-13(8-9-24(3,4)30-16)21(26)20(18)22(19)27/h10-12,25-26H,6-9H2,1-5H3.
What are the key properties of 5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbutyl)-3,4-dihydropyrano[3,2-b]xanthen-6-one?
5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbutyl)-3,4-dihydropyrano[3,2-b]xanthen-6-one has a molecular weight of 412.48 g/mol, XLogP of 5.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbutyl)-3,4-dihydropyrano[3,2-b]xanthen-6-one is sourced from PubChem (CID 91864551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).