5,9,11-trihydroxy-3,3-dimethyl-6-(3-methylbut-2-enyl)pyrano[3,2-a]xanthen-12-one

C23H22O6 — CID 25232301

IUPAC5,9,11-trihydroxy-3,3-dimethyl-6-(3-methylbut-2-enyl)pyrano[3,2-a]xanthen-12-one
SMILESCC(C)=CCc1c(O)c2c(c3c(=O)c4c(O)cc(O)cc4oc13)C=CC(C)(C)O2
InChIInChI=1S/C23H22O6/c1-11(2)5-6-14-19(26)22-13(7-8-23(3,4)29-22)17-20(27)18-15(25)9-12(24)10-16(18)28-21(14)17/h5,7-10,24-26H,6H2,1-4H3
InChIKeyIVABZOXVCKKIPH-UHFFFAOYSA-N
MW394.42 g/mol
LogP4.76
Rot. Bonds2

About 5,9,11-trihydroxy-3,3-dimethyl-6-(3-methylbut-2-enyl)pyrano[3,2-a]xanthen-12-one

5,9,11-trihydroxy-3,3-dimethyl-6-(3-methylbut-2-enyl)pyrano[3,2-a]xanthen-12-one (PubChem CID 25232301) has the molecular formula C23H22O6 and a molecular weight of 394.42 g/mol. Its IUPAC name is 5,9,11-trihydroxy-3,3-dimethyl-6-(3-methylbut-2-enyl)pyrano[3,2-a]xanthen-12-one.

Molecular Properties

Compound Name5,9,11-trihydroxy-3,3-dimethyl-6-(3-methylbut-2-enyl)pyrano[3,2-a]xanthen-12-one
PubChem CID25232301
Molecular FormulaC23H22O6
Molecular Weight394.42 g/mol
Exact Mass394.14
IUPAC Name5,9,11-trihydroxy-3,3-dimethyl-6-(3-methylbut-2-enyl)pyrano[3,2-a]xanthen-12-one
SMILESCC(C)=CCc1c(O)c2c(c3c(=O)c4c(O)cc(O)cc4oc13)C=CC(C)(C)O2
InChIInChI=1S/C23H22O6/c1-11(2)5-6-14-19(26)22-13(7-8-23(3,4)29-22)17-20(27)18-15(25)9-12(24)10-16(18)28-21(14)17/h5,7-10,24-26H,6H2,1-4H3
InChIKeyIVABZOXVCKKIPH-UHFFFAOYSA-N
XLogP4.76
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 ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Related Compounds

5,9,11-trihydroxy-3,3-dimethyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)pyrano[3,2-a]xanthen-12-one
CID 163054904
10,22-dihydroxy-7,7,18,18-tetramethyl-15-(3-methylbut-2-enyl)-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),5,10,15,19,21-octaen-2-one
CID 162891523
5,9-dihydroxy-2,2-dimethyl-12-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one
CID 163084181
8-(3,7-dimethylocta-2,6-dienyl)-5,9,11-trihydroxy-3,3-dimethylpyrano[3,2-a]xanthen-12-one
CID 72792360
4-[5,8,9-trihydroxy-2,2-dimethyl-12-(3-methylbut-2-enyl)-6-oxochromeno[7,6-b]chromen-7-yl]but-2-en-2-yl acetate
CID 163028825
10,15,22-trihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),5,10,15,19,21-octaen-2-one
CID 101266861
3-(2,4-dihydroxyphenyl)-10-hydroxy-7,7-dimethyl-5-(3-methylbut-2-enyl)pyrano[2,3-g]chromen-4-one
CID 163030793
2,3,6,8-tetrahydroxy-1,4,7-tris(3-methylbut-2-enyl)xanthen-9-one
CID 10298511
5-hydroxy-2-(4-hydroxyphenyl)-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one
CID 15677604
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one
CID 91374192
12,21,23-trihydroxy-8,8,18,18-tetramethyl-11-(3-methylbut-2-enyl)-3,9,19-trioxahexacyclo[15.6.1.02,15.04,13.05,10.020,24]tetracosa-1(24),2(15),4,6,10,12,20,22-octaen-14-one
CID 14680593
8-(3,5-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one
CID 162912592

Frequently Asked Questions

What is the IUPAC name of 5,9,11-trihydroxy-3,3-dimethyl-6-(3-methylbut-2-enyl)pyrano[3,2-a]xanthen-12-one?
The IUPAC name of 5,9,11-trihydroxy-3,3-dimethyl-6-(3-methylbut-2-enyl)pyrano[3,2-a]xanthen-12-one (CID 25232301) is 5,9,11-trihydroxy-3,3-dimethyl-6-(3-methylbut-2-enyl)pyrano[3,2-a]xanthen-12-one.
What is the SMILES notation for 5,9,11-trihydroxy-3,3-dimethyl-6-(3-methylbut-2-enyl)pyrano[3,2-a]xanthen-12-one?
The canonical SMILES for 5,9,11-trihydroxy-3,3-dimethyl-6-(3-methylbut-2-enyl)pyrano[3,2-a]xanthen-12-one is CC(C)=CCc1c(O)c2c(c3c(=O)c4c(O)cc(O)cc4oc13)C=CC(C)(C)O2.
What is the InChIKey of 5,9,11-trihydroxy-3,3-dimethyl-6-(3-methylbut-2-enyl)pyrano[3,2-a]xanthen-12-one?
The InChIKey is IVABZOXVCKKIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O6/c1-11(2)5-6-14-19(26)22-13(7-8-23(3,4)29-22)17-20(27)18-15(25)9-12(24)10-16(18)28-21(14)17/h5,7-10,24-26H,6H2,1-4H3.
What are the key properties of 5,9,11-trihydroxy-3,3-dimethyl-6-(3-methylbut-2-enyl)pyrano[3,2-a]xanthen-12-one?
5,9,11-trihydroxy-3,3-dimethyl-6-(3-methylbut-2-enyl)pyrano[3,2-a]xanthen-12-one has a molecular weight of 394.42 g/mol, XLogP of 4.76, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9,11-trihydroxy-3,3-dimethyl-6-(3-methylbut-2-enyl)pyrano[3,2-a]xanthen-12-one is sourced from PubChem (CID 25232301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).