4,5,8,9a-tetrahydroindeno[2,1-b]pyran-3-one

C12H12O2 — CID 70064291

IUPAC4,5,8,9a-tetrahydroindeno[2,1-b]pyran-3-one
SMILESO=C1COC2C=C3CC=CCC3=C2C1
InChIInChI=1S/C12H12O2/c13-9-6-11-10-4-2-1-3-8(10)5-12(11)14-7-9/h1-2,5,12H,3-4,6-7H2
InChIKeyWFOUELQEGRVRMU-UHFFFAOYSA-N
MW188.23 g/mol
LogP1.93
Rot. Bonds

About 4,5,8,9a-tetrahydroindeno[2,1-b]pyran-3-one

4,5,8,9a-tetrahydroindeno[2,1-b]pyran-3-one (PubChem CID 70064291) has the molecular formula C12H12O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is 4,5,8,9a-tetrahydroindeno[2,1-b]pyran-3-one.

Molecular Properties

Compound Name4,5,8,9a-tetrahydroindeno[2,1-b]pyran-3-one
PubChem CID70064291
Molecular FormulaC12H12O2
Molecular Weight188.23 g/mol
Exact Mass188.08
IUPAC Name4,5,8,9a-tetrahydroindeno[2,1-b]pyran-3-one
SMILESO=C1COC2C=C3CC=CCC3=C2C1
InChIInChI=1S/C12H12O2/c13-9-6-11-10-4-2-1-3-8(10)5-12(11)14-7-9/h1-2,5,12H,3-4,6-7H2
InChIKeyWFOUELQEGRVRMU-UHFFFAOYSA-N
XLogP1.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4,5,8,9a-tetrahydroindeno[2,1-b]pyran-3-one?
The IUPAC name of 4,5,8,9a-tetrahydroindeno[2,1-b]pyran-3-one (CID 70064291) is 4,5,8,9a-tetrahydroindeno[2,1-b]pyran-3-one.
What is the SMILES notation for 4,5,8,9a-tetrahydroindeno[2,1-b]pyran-3-one?
The canonical SMILES for 4,5,8,9a-tetrahydroindeno[2,1-b]pyran-3-one is O=C1COC2C=C3CC=CCC3=C2C1.
What is the InChIKey of 4,5,8,9a-tetrahydroindeno[2,1-b]pyran-3-one?
The InChIKey is WFOUELQEGRVRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2/c13-9-6-11-10-4-2-1-3-8(10)5-12(11)14-7-9/h1-2,5,12H,3-4,6-7H2.
What are the key properties of 4,5,8,9a-tetrahydroindeno[2,1-b]pyran-3-one?
4,5,8,9a-tetrahydroindeno[2,1-b]pyran-3-one has a molecular weight of 188.23 g/mol, XLogP of 1.93, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,8,9a-tetrahydroindeno[2,1-b]pyran-3-one is sourced from PubChem (CID 70064291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).