5,10-dihydroxy-7-(3-hydroxy-3-methylbutyl)-2,2-dimethylpyrano[3,2-b]xanthen-6-one

C23H24O6 — CID 11269474

IUPAC5,10-dihydroxy-7-(3-hydroxy-3-methylbutyl)-2,2-dimethylpyrano[3,2-b]xanthen-6-one
SMILESCC(C)(O)CCc1ccc(O)c2oc3cc4c(c(O)c3c(=O)c12)C=CC(C)(C)O4
InChIInChI=1S/C23H24O6/c1-22(2,27)9-7-12-5-6-14(24)21-17(12)20(26)18-16(28-21)11-15-13(19(18)25)8-10-23(3,4)29-15/h5-6,8,10-11,24-25,27H,7,9H2,1-4H3
InChIKeyVIMVNUNYFFLZDN-UHFFFAOYSA-N
MW396.44 g/mol
LogP4.25
Rot. Bonds3

About 5,10-dihydroxy-7-(3-hydroxy-3-methylbutyl)-2,2-dimethylpyrano[3,2-b]xanthen-6-one

5,10-dihydroxy-7-(3-hydroxy-3-methylbutyl)-2,2-dimethylpyrano[3,2-b]xanthen-6-one (PubChem CID 11269474) has the molecular formula C23H24O6 and a molecular weight of 396.44 g/mol. Its IUPAC name is 5,10-dihydroxy-7-(3-hydroxy-3-methylbutyl)-2,2-dimethylpyrano[3,2-b]xanthen-6-one.

Molecular Properties

Compound Name5,10-dihydroxy-7-(3-hydroxy-3-methylbutyl)-2,2-dimethylpyrano[3,2-b]xanthen-6-one
PubChem CID11269474
Molecular FormulaC23H24O6
Molecular Weight396.44 g/mol
Exact Mass396.16
IUPAC Name5,10-dihydroxy-7-(3-hydroxy-3-methylbutyl)-2,2-dimethylpyrano[3,2-b]xanthen-6-one
SMILESCC(C)(O)CCc1ccc(O)c2oc3cc4c(c(O)c3c(=O)c12)C=CC(C)(C)O4
InChIInChI=1S/C23H24O6/c1-22(2,27)9-7-12-5-6-14(24)21-17(12)20(26)18-16(28-21)11-15-13(19(18)25)8-10-23(3,4)29-15/h5-6,8,10-11,24-25,27H,7,9H2,1-4H3
InChIKeyVIMVNUNYFFLZDN-UHFFFAOYSA-N
XLogP4.25
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 54.25
H-Bond Donors ≤ 53
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 5,10-dihydroxy-7-(3-hydroxy-3-methylbutyl)-2,2-dimethylpyrano[3,2-b]xanthen-6-one?
The IUPAC name of 5,10-dihydroxy-7-(3-hydroxy-3-methylbutyl)-2,2-dimethylpyrano[3,2-b]xanthen-6-one (CID 11269474) is 5,10-dihydroxy-7-(3-hydroxy-3-methylbutyl)-2,2-dimethylpyrano[3,2-b]xanthen-6-one.
What is the SMILES notation for 5,10-dihydroxy-7-(3-hydroxy-3-methylbutyl)-2,2-dimethylpyrano[3,2-b]xanthen-6-one?
The canonical SMILES for 5,10-dihydroxy-7-(3-hydroxy-3-methylbutyl)-2,2-dimethylpyrano[3,2-b]xanthen-6-one is CC(C)(O)CCc1ccc(O)c2oc3cc4c(c(O)c3c(=O)c12)C=CC(C)(C)O4.
What is the InChIKey of 5,10-dihydroxy-7-(3-hydroxy-3-methylbutyl)-2,2-dimethylpyrano[3,2-b]xanthen-6-one?
The InChIKey is VIMVNUNYFFLZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O6/c1-22(2,27)9-7-12-5-6-14(24)21-17(12)20(26)18-16(28-21)11-15-13(19(18)25)8-10-23(3,4)29-15/h5-6,8,10-11,24-25,27H,7,9H2,1-4H3.
What are the key properties of 5,10-dihydroxy-7-(3-hydroxy-3-methylbutyl)-2,2-dimethylpyrano[3,2-b]xanthen-6-one?
5,10-dihydroxy-7-(3-hydroxy-3-methylbutyl)-2,2-dimethylpyrano[3,2-b]xanthen-6-one has a molecular weight of 396.44 g/mol, XLogP of 4.25, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10-dihydroxy-7-(3-hydroxy-3-methylbutyl)-2,2-dimethylpyrano[3,2-b]xanthen-6-one is sourced from PubChem (CID 11269474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).