2-hydroxy-7,8-dimethoxy-3-methyl-1-(2-methylbut-3-en-2-yloxymethyl)xanthen-9-one

C22H24O6 — CID 132543867

IUPAC2-hydroxy-7,8-dimethoxy-3-methyl-1-(2-methylbut-3-en-2-yloxymethyl)xanthen-9-one
SMILESC=CC(C)(C)OCc1c(O)c(C)cc2oc3ccc(OC)c(OC)c3c(=O)c12
InChIInChI=1S/C22H24O6/c1-7-22(3,4)27-11-13-17-16(10-12(2)19(13)23)28-14-8-9-15(25-5)21(26-6)18(14)20(17)24/h7-10,23H,1,11H2,2-6H3
InChIKeyREPXYLYPEUTIIE-UHFFFAOYSA-N
MW384.43 g/mol
LogP4.46
Rot. Bonds6

About 2-hydroxy-7,8-dimethoxy-3-methyl-1-(2-methylbut-3-en-2-yloxymethyl)xanthen-9-one

2-hydroxy-7,8-dimethoxy-3-methyl-1-(2-methylbut-3-en-2-yloxymethyl)xanthen-9-one (PubChem CID 132543867) has the molecular formula C22H24O6 and a molecular weight of 384.43 g/mol. Its IUPAC name is 2-hydroxy-7,8-dimethoxy-3-methyl-1-(2-methylbut-3-en-2-yloxymethyl)xanthen-9-one.

Molecular Properties

Compound Name2-hydroxy-7,8-dimethoxy-3-methyl-1-(2-methylbut-3-en-2-yloxymethyl)xanthen-9-one
PubChem CID132543867
Molecular FormulaC22H24O6
Molecular Weight384.43 g/mol
Exact Mass384.16
IUPAC Name2-hydroxy-7,8-dimethoxy-3-methyl-1-(2-methylbut-3-en-2-yloxymethyl)xanthen-9-one
SMILESC=CC(C)(C)OCc1c(O)c(C)cc2oc3ccc(OC)c(OC)c3c(=O)c12
InChIInChI=1S/C22H24O6/c1-7-22(3,4)27-11-13-17-16(10-12(2)19(13)23)28-14-8-9-15(25-5)21(26-6)18(14)20(17)24/h7-10,23H,1,11H2,2-6H3
InChIKeyREPXYLYPEUTIIE-UHFFFAOYSA-N
XLogP4.46
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 54.46
H-Bond Donors ≤ 51
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

7-hydroxy-1,2-dimethoxyxanthen-9-one
CID 86062550
7-hydroxy-1,2,3-trimethoxyxanthen-9-one
CID 5320290
1,7-bis[(E)-hept-2-enyl]-8-hydroxy-2,3,6-trimethoxyxanthen-9-one
CID 175065320
1,2,6-trihydroxy-8-methoxyxanthen-9-one
CID 123716536
2-chloro-1-hydroxy-5,8-dimethoxy-6-methylxanthen-9-one
CID 11809394
3,6-dihydroxy-1,7-dimethoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
CID 86302532
2-(3,3-dimethylpentyl)-1,7-dihydroxy-3-methoxyxanthen-9-one
CID 69439479
7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-6-methyl-3-prop-2-enylchromen-4-one
CID 123677692
1,2-dihydroxy-5,6-dimethoxyxanthen-9-one
CID 10016947
1,2,6-trimethoxy-8-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one
CID 171356992
3,6-bis(2-bromoethoxy)-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
CID 71515802
7-benzyl-1,2-dimethoxyxanthen-9-one
CID 10882520

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-7,8-dimethoxy-3-methyl-1-(2-methylbut-3-en-2-yloxymethyl)xanthen-9-one?
The IUPAC name of 2-hydroxy-7,8-dimethoxy-3-methyl-1-(2-methylbut-3-en-2-yloxymethyl)xanthen-9-one (CID 132543867) is 2-hydroxy-7,8-dimethoxy-3-methyl-1-(2-methylbut-3-en-2-yloxymethyl)xanthen-9-one.
What is the SMILES notation for 2-hydroxy-7,8-dimethoxy-3-methyl-1-(2-methylbut-3-en-2-yloxymethyl)xanthen-9-one?
The canonical SMILES for 2-hydroxy-7,8-dimethoxy-3-methyl-1-(2-methylbut-3-en-2-yloxymethyl)xanthen-9-one is C=CC(C)(C)OCc1c(O)c(C)cc2oc3ccc(OC)c(OC)c3c(=O)c12.
What is the InChIKey of 2-hydroxy-7,8-dimethoxy-3-methyl-1-(2-methylbut-3-en-2-yloxymethyl)xanthen-9-one?
The InChIKey is REPXYLYPEUTIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O6/c1-7-22(3,4)27-11-13-17-16(10-12(2)19(13)23)28-14-8-9-15(25-5)21(26-6)18(14)20(17)24/h7-10,23H,1,11H2,2-6H3.
What are the key properties of 2-hydroxy-7,8-dimethoxy-3-methyl-1-(2-methylbut-3-en-2-yloxymethyl)xanthen-9-one?
2-hydroxy-7,8-dimethoxy-3-methyl-1-(2-methylbut-3-en-2-yloxymethyl)xanthen-9-one has a molecular weight of 384.43 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-7,8-dimethoxy-3-methyl-1-(2-methylbut-3-en-2-yloxymethyl)xanthen-9-one is sourced from PubChem (CID 132543867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).