1,3,6-trihydroxy-2-(3-methylbut-2-enyl)xanthen-9-one

C18H16O5 — CID 26250237

IUPAC1,3,6-trihydroxy-2-(3-methylbut-2-enyl)xanthen-9-one
SMILESCC(C)=CCc1c(O)cc2oc3cc(O)ccc3c(=O)c2c1O
InChIInChI=1S/C18H16O5/c1-9(2)3-5-11-13(20)8-15-16(17(11)21)18(22)12-6-4-10(19)7-14(12)23-15/h3-4,6-8,19-21H,5H2,1-2H3
InChIKeyBUVGSDAKOBKGFK-UHFFFAOYSA-N
MW312.32 g/mol
LogP3.57
Rot. Bonds2

About 1,3,6-trihydroxy-2-(3-methylbut-2-enyl)xanthen-9-one

1,3,6-trihydroxy-2-(3-methylbut-2-enyl)xanthen-9-one (PubChem CID 26250237) has the molecular formula C18H16O5 and a molecular weight of 312.32 g/mol. Its IUPAC name is 1,3,6-trihydroxy-2-(3-methylbut-2-enyl)xanthen-9-one.

Molecular Properties

Compound Name1,3,6-trihydroxy-2-(3-methylbut-2-enyl)xanthen-9-one
PubChem CID26250237
Molecular FormulaC18H16O5
Molecular Weight312.32 g/mol
Exact Mass312.10
IUPAC Name1,3,6-trihydroxy-2-(3-methylbut-2-enyl)xanthen-9-one
SMILESCC(C)=CCc1c(O)cc2oc3cc(O)ccc3c(=O)c2c1O
InChIInChI=1S/C18H16O5/c1-9(2)3-5-11-13(20)8-15-16(17(11)21)18(22)12-6-4-10(19)7-14(12)23-15/h3-4,6-8,19-21H,5H2,1-2H3
InChIKeyBUVGSDAKOBKGFK-UHFFFAOYSA-N
XLogP3.57
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1,3,6-trihydroxy-2-(3-methylbut-2-enyl)xanthen-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3,6-trihydroxy-2-(3-methylbut-2-enyl)xanthen-9-one?
The IUPAC name of 1,3,6-trihydroxy-2-(3-methylbut-2-enyl)xanthen-9-one (CID 26250237) is 1,3,6-trihydroxy-2-(3-methylbut-2-enyl)xanthen-9-one.
What is the SMILES notation for 1,3,6-trihydroxy-2-(3-methylbut-2-enyl)xanthen-9-one?
The canonical SMILES for 1,3,6-trihydroxy-2-(3-methylbut-2-enyl)xanthen-9-one is CC(C)=CCc1c(O)cc2oc3cc(O)ccc3c(=O)c2c1O.
What is the InChIKey of 1,3,6-trihydroxy-2-(3-methylbut-2-enyl)xanthen-9-one?
The InChIKey is BUVGSDAKOBKGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O5/c1-9(2)3-5-11-13(20)8-15-16(17(11)21)18(22)12-6-4-10(19)7-14(12)23-15/h3-4,6-8,19-21H,5H2,1-2H3.
What are the key properties of 1,3,6-trihydroxy-2-(3-methylbut-2-enyl)xanthen-9-one?
1,3,6-trihydroxy-2-(3-methylbut-2-enyl)xanthen-9-one has a molecular weight of 312.32 g/mol, XLogP of 3.57, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,6-trihydroxy-2-(3-methylbut-2-enyl)xanthen-9-one is sourced from PubChem (CID 26250237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).