3,8-dihydroxy-2,4-dimethoxy-1-(3-methylbut-2-enyl)xanthen-9-one

C20H20O6 — CID 11537710

IUPAC3,8-dihydroxy-2,4-dimethoxy-1-(3-methylbut-2-enyl)xanthen-9-one
SMILESCOc1c(O)c(OC)c2oc3cccc(O)c3c(=O)c2c1CC=C(C)C
InChIInChI=1S/C20H20O6/c1-10(2)8-9-11-14-16(22)15-12(21)6-5-7-13(15)26-19(14)20(25-4)17(23)18(11)24-3/h5-8,21,23H,9H2,1-4H3
InChIKeyAIBPYVNEBSHOCZ-UHFFFAOYSA-N
MW356.37 g/mol
LogP3.88
Rot. Bonds4

About 3,8-dihydroxy-2,4-dimethoxy-1-(3-methylbut-2-enyl)xanthen-9-one

3,8-dihydroxy-2,4-dimethoxy-1-(3-methylbut-2-enyl)xanthen-9-one (PubChem CID 11537710) has the molecular formula C20H20O6 and a molecular weight of 356.37 g/mol. Its IUPAC name is 3,8-dihydroxy-2,4-dimethoxy-1-(3-methylbut-2-enyl)xanthen-9-one.

Molecular Properties

Compound Name3,8-dihydroxy-2,4-dimethoxy-1-(3-methylbut-2-enyl)xanthen-9-one
PubChem CID11537710
Molecular FormulaC20H20O6
Molecular Weight356.37 g/mol
Exact Mass356.13
IUPAC Name3,8-dihydroxy-2,4-dimethoxy-1-(3-methylbut-2-enyl)xanthen-9-one
SMILESCOc1c(O)c(OC)c2oc3cccc(O)c3c(=O)c2c1CC=C(C)C
InChIInChI=1S/C20H20O6/c1-10(2)8-9-11-14-16(22)15-12(21)6-5-7-13(15)26-19(14)20(25-4)17(23)18(11)24-3/h5-8,21,23H,9H2,1-4H3
InChIKeyAIBPYVNEBSHOCZ-UHFFFAOYSA-N
XLogP3.88
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 53.88
H-Bond Donors ≤ 52
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

1,3,6-trihydroxy-5-methoxy-2-(3-methylbut-2-enyl)xanthen-9-one
CID 14886043
2,3,6,8-tetrahydroxy-1,4,7-tris(3-methylbut-2-enyl)xanthen-9-one
CID 10298511
3,6-dihydroxy-1,7-dimethoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
CID 86302532
1,3-dihydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-6-nitrosoxanthen-9-one
CID 144550305
ethane;1,3,5,8-tetrahydroxy-2,4-bis(3-methylbut-2-enyl)xanthen-9-one
CID 144908630
1,3,6-trihydroxy-2,5-bis(3-methylbut-2-enyl)xanthen-9-one
CID 70692085
5,7,8-trimethoxy-6-(3-methylbut-2-enyl)naphthalen-1-ol
CID 73212224
4-[5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)-4-oxochromen-2-yl]benzamide
CID 57406233
2-(4-bromophenyl)-5,7-dihydroxy-3-methoxy-8-(3-methylbut-2-enyl)chromen-4-one
CID 71660987
5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)-2-pyridin-3-ylchromen-4-one
CID 57405049
2-(2,3-dimethylbut-3-enyl)-1,3,6-trihydroxy-7-methoxy-8-(3-methylbut-2-enyl)xanthen-9-one
CID 162852099
1,3,7-trihydroxy-4-(3-methylbut-2-enyl)xanthen-9-one
CID 123280234

Frequently Asked Questions

What is the IUPAC name of 3,8-dihydroxy-2,4-dimethoxy-1-(3-methylbut-2-enyl)xanthen-9-one?
The IUPAC name of 3,8-dihydroxy-2,4-dimethoxy-1-(3-methylbut-2-enyl)xanthen-9-one (CID 11537710) is 3,8-dihydroxy-2,4-dimethoxy-1-(3-methylbut-2-enyl)xanthen-9-one.
What is the SMILES notation for 3,8-dihydroxy-2,4-dimethoxy-1-(3-methylbut-2-enyl)xanthen-9-one?
The canonical SMILES for 3,8-dihydroxy-2,4-dimethoxy-1-(3-methylbut-2-enyl)xanthen-9-one is COc1c(O)c(OC)c2oc3cccc(O)c3c(=O)c2c1CC=C(C)C.
What is the InChIKey of 3,8-dihydroxy-2,4-dimethoxy-1-(3-methylbut-2-enyl)xanthen-9-one?
The InChIKey is AIBPYVNEBSHOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O6/c1-10(2)8-9-11-14-16(22)15-12(21)6-5-7-13(15)26-19(14)20(25-4)17(23)18(11)24-3/h5-8,21,23H,9H2,1-4H3.
What are the key properties of 3,8-dihydroxy-2,4-dimethoxy-1-(3-methylbut-2-enyl)xanthen-9-one?
3,8-dihydroxy-2,4-dimethoxy-1-(3-methylbut-2-enyl)xanthen-9-one has a molecular weight of 356.37 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dihydroxy-2,4-dimethoxy-1-(3-methylbut-2-enyl)xanthen-9-one is sourced from PubChem (CID 11537710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).