9-acetyl-2,3,3a,4,5,6-hexahydro-1H-phenaleno[1,2-b]pyran-10-one

C18H18O3 — CID 146636721

IUPAC9-acetyl-2,3,3a,4,5,6-hexahydro-1H-phenaleno[1,2-b]pyran-10-one
SMILESCC(=O)c1cc2cc3c4c(c2oc1=O)CCCC4CCC3
InChIInChI=1S/C18H18O3/c1-10(19)15-9-13-8-12-6-2-4-11-5-3-7-14(16(11)12)17(13)21-18(15)20/h8-9,11H,2-7H2,1H3
InChIKeyXJDSAIQMIGJWQG-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.75
Rot. Bonds1

About 9-acetyl-2,3,3a,4,5,6-hexahydro-1H-phenaleno[1,2-b]pyran-10-one

9-acetyl-2,3,3a,4,5,6-hexahydro-1H-phenaleno[1,2-b]pyran-10-one (PubChem CID 146636721) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 9-acetyl-2,3,3a,4,5,6-hexahydro-1H-phenaleno[1,2-b]pyran-10-one.

Molecular Properties

Compound Name9-acetyl-2,3,3a,4,5,6-hexahydro-1H-phenaleno[1,2-b]pyran-10-one
PubChem CID146636721
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name9-acetyl-2,3,3a,4,5,6-hexahydro-1H-phenaleno[1,2-b]pyran-10-one
SMILESCC(=O)c1cc2cc3c4c(c2oc1=O)CCCC4CCC3
InChIInChI=1S/C18H18O3/c1-10(19)15-9-13-8-12-6-2-4-11-5-3-7-14(16(11)12)17(13)21-18(15)20/h8-9,11H,2-7H2,1H3
InChIKeyXJDSAIQMIGJWQG-UHFFFAOYSA-N
XLogP3.75
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-acetyl-2,3,3a,4,5,6-hexahydro-1H-phenaleno[1,2-b]pyran-10-one?
The IUPAC name of 9-acetyl-2,3,3a,4,5,6-hexahydro-1H-phenaleno[1,2-b]pyran-10-one (CID 146636721) is 9-acetyl-2,3,3a,4,5,6-hexahydro-1H-phenaleno[1,2-b]pyran-10-one.
What is the SMILES notation for 9-acetyl-2,3,3a,4,5,6-hexahydro-1H-phenaleno[1,2-b]pyran-10-one?
The canonical SMILES for 9-acetyl-2,3,3a,4,5,6-hexahydro-1H-phenaleno[1,2-b]pyran-10-one is CC(=O)c1cc2cc3c4c(c2oc1=O)CCCC4CCC3.
What is the InChIKey of 9-acetyl-2,3,3a,4,5,6-hexahydro-1H-phenaleno[1,2-b]pyran-10-one?
The InChIKey is XJDSAIQMIGJWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c1-10(19)15-9-13-8-12-6-2-4-11-5-3-7-14(16(11)12)17(13)21-18(15)20/h8-9,11H,2-7H2,1H3.
What are the key properties of 9-acetyl-2,3,3a,4,5,6-hexahydro-1H-phenaleno[1,2-b]pyran-10-one?
9-acetyl-2,3,3a,4,5,6-hexahydro-1H-phenaleno[1,2-b]pyran-10-one has a molecular weight of 282.34 g/mol, XLogP of 3.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-acetyl-2,3,3a,4,5,6-hexahydro-1H-phenaleno[1,2-b]pyran-10-one is sourced from PubChem (CID 146636721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).