1,7-dihydroxy-3-methoxy-2-(3-methylbut-2-enyl)xanthen-9-one

C19H18O5 — CID 509269

IUPAC1,7-dihydroxy-3-methoxy-2-(3-methylbut-2-enyl)xanthen-9-one
SMILESCOc1cc2oc3ccc(O)cc3c(=O)c2c(O)c1CC=C(C)C
InChIInChI=1S/C19H18O5/c1-10(2)4-6-12-15(23-3)9-16-17(18(12)21)19(22)13-8-11(20)5-7-14(13)24-16/h4-5,7-9,20-21H,6H2,1-3H3
InChIKeyJKOMBLYQDHTFJC-UHFFFAOYSA-N
MW326.35 g/mol
LogP3.87
Rot. Bonds3

About 1,7-dihydroxy-3-methoxy-2-(3-methylbut-2-enyl)xanthen-9-one

1,7-dihydroxy-3-methoxy-2-(3-methylbut-2-enyl)xanthen-9-one (PubChem CID 509269) has the molecular formula C19H18O5 and a molecular weight of 326.35 g/mol. Its IUPAC name is 1,7-dihydroxy-3-methoxy-2-(3-methylbut-2-enyl)xanthen-9-one.

Molecular Properties

Compound Name1,7-dihydroxy-3-methoxy-2-(3-methylbut-2-enyl)xanthen-9-one
PubChem CID509269
Molecular FormulaC19H18O5
Molecular Weight326.35 g/mol
Exact Mass326.12
IUPAC Name1,7-dihydroxy-3-methoxy-2-(3-methylbut-2-enyl)xanthen-9-one
SMILESCOc1cc2oc3ccc(O)cc3c(=O)c2c(O)c1CC=C(C)C
InChIInChI=1S/C19H18O5/c1-10(2)4-6-12-15(23-3)9-16-17(18(12)21)19(22)13-8-11(20)5-7-14(13)24-16/h4-5,7-9,20-21H,6H2,1-3H3
InChIKeyJKOMBLYQDHTFJC-UHFFFAOYSA-N
XLogP3.87
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.87
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 1,7-dihydroxy-3-methoxy-2-(3-methylbut-2-enyl)xanthen-9-one?
The IUPAC name of 1,7-dihydroxy-3-methoxy-2-(3-methylbut-2-enyl)xanthen-9-one (CID 509269) is 1,7-dihydroxy-3-methoxy-2-(3-methylbut-2-enyl)xanthen-9-one.
What is the SMILES notation for 1,7-dihydroxy-3-methoxy-2-(3-methylbut-2-enyl)xanthen-9-one?
The canonical SMILES for 1,7-dihydroxy-3-methoxy-2-(3-methylbut-2-enyl)xanthen-9-one is COc1cc2oc3ccc(O)cc3c(=O)c2c(O)c1CC=C(C)C.
What is the InChIKey of 1,7-dihydroxy-3-methoxy-2-(3-methylbut-2-enyl)xanthen-9-one?
The InChIKey is JKOMBLYQDHTFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O5/c1-10(2)4-6-12-15(23-3)9-16-17(18(12)21)19(22)13-8-11(20)5-7-14(13)24-16/h4-5,7-9,20-21H,6H2,1-3H3.
What are the key properties of 1,7-dihydroxy-3-methoxy-2-(3-methylbut-2-enyl)xanthen-9-one?
1,7-dihydroxy-3-methoxy-2-(3-methylbut-2-enyl)xanthen-9-one has a molecular weight of 326.35 g/mol, XLogP of 3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dihydroxy-3-methoxy-2-(3-methylbut-2-enyl)xanthen-9-one is sourced from PubChem (CID 509269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).