1,3,6-trihydroxy-2,5-bis(3-methylbut-2-enyl)xanthen-9-one

C23H24O5 — CID 70692085

IUPAC1,3,6-trihydroxy-2,5-bis(3-methylbut-2-enyl)xanthen-9-one
SMILESCC(C)=CCc1c(O)cc2oc3c(CC=C(C)C)c(O)ccc3c(=O)c2c1O
InChIInChI=1S/C23H24O5/c1-12(2)5-7-14-18(25)11-19-20(21(14)26)22(27)16-9-10-17(24)15(23(16)28-19)8-6-13(3)4/h5-6,9-11,24-26H,7-8H2,1-4H3
InChIKeyRVOQPECMPLUENG-UHFFFAOYSA-N
MW380.44 g/mol
LogP5.08
Rot. Bonds4

About 1,3,6-trihydroxy-2,5-bis(3-methylbut-2-enyl)xanthen-9-one

1,3,6-trihydroxy-2,5-bis(3-methylbut-2-enyl)xanthen-9-one (PubChem CID 70692085) has the molecular formula C23H24O5 and a molecular weight of 380.44 g/mol. Its IUPAC name is 1,3,6-trihydroxy-2,5-bis(3-methylbut-2-enyl)xanthen-9-one.

Molecular Properties

Compound Name1,3,6-trihydroxy-2,5-bis(3-methylbut-2-enyl)xanthen-9-one
PubChem CID70692085
Molecular FormulaC23H24O5
Molecular Weight380.44 g/mol
Exact Mass380.16
IUPAC Name1,3,6-trihydroxy-2,5-bis(3-methylbut-2-enyl)xanthen-9-one
SMILESCC(C)=CCc1c(O)cc2oc3c(CC=C(C)C)c(O)ccc3c(=O)c2c1O
InChIInChI=1S/C23H24O5/c1-12(2)5-7-14-18(25)11-19-20(21(14)26)22(27)16-9-10-17(24)15(23(16)28-19)8-6-13(3)4/h5-6,9-11,24-26H,7-8H2,1-4H3
InChIKeyRVOQPECMPLUENG-UHFFFAOYSA-N
XLogP5.08
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.44
LogP ≤ 55.08
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-2,5-bis(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-2,5-bis(3-methylbut-2-enyl)xanthen-9-one?
The IUPAC name of 1,3,6-trihydroxy-2,5-bis(3-methylbut-2-enyl)xanthen-9-one (CID 70692085) is 1,3,6-trihydroxy-2,5-bis(3-methylbut-2-enyl)xanthen-9-one.
What is the SMILES notation for 1,3,6-trihydroxy-2,5-bis(3-methylbut-2-enyl)xanthen-9-one?
The canonical SMILES for 1,3,6-trihydroxy-2,5-bis(3-methylbut-2-enyl)xanthen-9-one is CC(C)=CCc1c(O)cc2oc3c(CC=C(C)C)c(O)ccc3c(=O)c2c1O.
What is the InChIKey of 1,3,6-trihydroxy-2,5-bis(3-methylbut-2-enyl)xanthen-9-one?
The InChIKey is RVOQPECMPLUENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O5/c1-12(2)5-7-14-18(25)11-19-20(21(14)26)22(27)16-9-10-17(24)15(23(16)28-19)8-6-13(3)4/h5-6,9-11,24-26H,7-8H2,1-4H3.
What are the key properties of 1,3,6-trihydroxy-2,5-bis(3-methylbut-2-enyl)xanthen-9-one?
1,3,6-trihydroxy-2,5-bis(3-methylbut-2-enyl)xanthen-9-one has a molecular weight of 380.44 g/mol, XLogP of 5.08, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,6-trihydroxy-2,5-bis(3-methylbut-2-enyl)xanthen-9-one is sourced from PubChem (CID 70692085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).