7-methoxy-9a-prop-2-enyl-2,9-dihydro-1H-xanthen-3-one

C17H18O3 — CID 102114513

IUPAC7-methoxy-9a-prop-2-enyl-2,9-dihydro-1H-xanthen-3-one
SMILESC=CCC12CCC(=O)C=C1Oc1ccc(OC)cc1C2
InChIInChI=1S/C17H18O3/c1-3-7-17-8-6-13(18)10-16(17)20-15-5-4-14(19-2)9-12(15)11-17/h3-5,9-10H,1,6-8,11H2,2H3
InChIKeyQSNOMJDGLHUWBF-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.44
Rot. Bonds3

About 7-methoxy-9a-prop-2-enyl-2,9-dihydro-1H-xanthen-3-one

7-methoxy-9a-prop-2-enyl-2,9-dihydro-1H-xanthen-3-one (PubChem CID 102114513) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is 7-methoxy-9a-prop-2-enyl-2,9-dihydro-1H-xanthen-3-one.

Molecular Properties

Compound Name7-methoxy-9a-prop-2-enyl-2,9-dihydro-1H-xanthen-3-one
PubChem CID102114513
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Name7-methoxy-9a-prop-2-enyl-2,9-dihydro-1H-xanthen-3-one
SMILESC=CCC12CCC(=O)C=C1Oc1ccc(OC)cc1C2
InChIInChI=1S/C17H18O3/c1-3-7-17-8-6-13(18)10-16(17)20-15-5-4-14(19-2)9-12(15)11-17/h3-5,9-10H,1,6-8,11H2,2H3
InChIKeyQSNOMJDGLHUWBF-UHFFFAOYSA-N
XLogP3.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-9a-prop-2-enyl-2,9-dihydro-1H-xanthen-3-one?
The IUPAC name of 7-methoxy-9a-prop-2-enyl-2,9-dihydro-1H-xanthen-3-one (CID 102114513) is 7-methoxy-9a-prop-2-enyl-2,9-dihydro-1H-xanthen-3-one.
What is the SMILES notation for 7-methoxy-9a-prop-2-enyl-2,9-dihydro-1H-xanthen-3-one?
The canonical SMILES for 7-methoxy-9a-prop-2-enyl-2,9-dihydro-1H-xanthen-3-one is C=CCC12CCC(=O)C=C1Oc1ccc(OC)cc1C2.
What is the InChIKey of 7-methoxy-9a-prop-2-enyl-2,9-dihydro-1H-xanthen-3-one?
The InChIKey is QSNOMJDGLHUWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3/c1-3-7-17-8-6-13(18)10-16(17)20-15-5-4-14(19-2)9-12(15)11-17/h3-5,9-10H,1,6-8,11H2,2H3.
What are the key properties of 7-methoxy-9a-prop-2-enyl-2,9-dihydro-1H-xanthen-3-one?
7-methoxy-9a-prop-2-enyl-2,9-dihydro-1H-xanthen-3-one has a molecular weight of 270.33 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-9a-prop-2-enyl-2,9-dihydro-1H-xanthen-3-one is sourced from PubChem (CID 102114513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).