8-hydroxy-1-(hydroxymethyl)-3-methyl-2-(3-methylbut-2-enoxy)-5-(3-methylbut-2-enyl)xanthen-9-one

C25H28O5 — CID 5491812

IUPAC8-hydroxy-1-(hydroxymethyl)-3-methyl-2-(3-methylbut-2-enoxy)-5-(3-methylbut-2-enyl)xanthen-9-one
SMILESCC(C)=CCOc1c(C)cc2oc3c(CC=C(C)C)ccc(O)c3c(=O)c2c1CO
InChIInChI=1S/C25H28O5/c1-14(2)6-7-17-8-9-19(27)22-23(28)21-18(13-26)24(29-11-10-15(3)4)16(5)12-20(21)30-25(17)22/h6,8-10,12,26-27H,7,11,13H2,1-5H3
InChIKeyJZHBEPYIKRDWBE-UHFFFAOYSA-N
MW408.49 g/mol
LogP5.31
Rot. Bonds6

About 8-hydroxy-1-(hydroxymethyl)-3-methyl-2-(3-methylbut-2-enoxy)-5-(3-methylbut-2-enyl)xanthen-9-one

8-hydroxy-1-(hydroxymethyl)-3-methyl-2-(3-methylbut-2-enoxy)-5-(3-methylbut-2-enyl)xanthen-9-one (PubChem CID 5491812) has the molecular formula C25H28O5 and a molecular weight of 408.49 g/mol. Its IUPAC name is 8-hydroxy-1-(hydroxymethyl)-3-methyl-2-(3-methylbut-2-enoxy)-5-(3-methylbut-2-enyl)xanthen-9-one.

Molecular Properties

Compound Name8-hydroxy-1-(hydroxymethyl)-3-methyl-2-(3-methylbut-2-enoxy)-5-(3-methylbut-2-enyl)xanthen-9-one
PubChem CID5491812
Molecular FormulaC25H28O5
Molecular Weight408.49 g/mol
Exact Mass408.19
IUPAC Name8-hydroxy-1-(hydroxymethyl)-3-methyl-2-(3-methylbut-2-enoxy)-5-(3-methylbut-2-enyl)xanthen-9-one
SMILESCC(C)=CCOc1c(C)cc2oc3c(CC=C(C)C)ccc(O)c3c(=O)c2c1CO
InChIInChI=1S/C25H28O5/c1-14(2)6-7-17-8-9-19(27)22-23(28)21-18(13-26)24(29-11-10-15(3)4)16(5)12-20(21)30-25(17)22/h6,8-10,12,26-27H,7,11,13H2,1-5H3
InChIKeyJZHBEPYIKRDWBE-UHFFFAOYSA-N
XLogP5.31
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.49
LogP ≤ 55.31
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-1-(hydroxymethyl)-3-methyl-2-(3-methylbut-2-enoxy)-5-(3-methylbut-2-enyl)xanthen-9-one?
The IUPAC name of 8-hydroxy-1-(hydroxymethyl)-3-methyl-2-(3-methylbut-2-enoxy)-5-(3-methylbut-2-enyl)xanthen-9-one (CID 5491812) is 8-hydroxy-1-(hydroxymethyl)-3-methyl-2-(3-methylbut-2-enoxy)-5-(3-methylbut-2-enyl)xanthen-9-one.
What is the SMILES notation for 8-hydroxy-1-(hydroxymethyl)-3-methyl-2-(3-methylbut-2-enoxy)-5-(3-methylbut-2-enyl)xanthen-9-one?
The canonical SMILES for 8-hydroxy-1-(hydroxymethyl)-3-methyl-2-(3-methylbut-2-enoxy)-5-(3-methylbut-2-enyl)xanthen-9-one is CC(C)=CCOc1c(C)cc2oc3c(CC=C(C)C)ccc(O)c3c(=O)c2c1CO.
What is the InChIKey of 8-hydroxy-1-(hydroxymethyl)-3-methyl-2-(3-methylbut-2-enoxy)-5-(3-methylbut-2-enyl)xanthen-9-one?
The InChIKey is JZHBEPYIKRDWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O5/c1-14(2)6-7-17-8-9-19(27)22-23(28)21-18(13-26)24(29-11-10-15(3)4)16(5)12-20(21)30-25(17)22/h6,8-10,12,26-27H,7,11,13H2,1-5H3.
What are the key properties of 8-hydroxy-1-(hydroxymethyl)-3-methyl-2-(3-methylbut-2-enoxy)-5-(3-methylbut-2-enyl)xanthen-9-one?
8-hydroxy-1-(hydroxymethyl)-3-methyl-2-(3-methylbut-2-enoxy)-5-(3-methylbut-2-enyl)xanthen-9-one has a molecular weight of 408.49 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-1-(hydroxymethyl)-3-methyl-2-(3-methylbut-2-enoxy)-5-(3-methylbut-2-enyl)xanthen-9-one is sourced from PubChem (CID 5491812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).