4a,10,10a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one

C12H12O3 — CID 121267581

IUPAC4a,10,10a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
SMILESO=C1OC2C=CCOC2C2CC=CC=C12
InChIInChI=1S/C12H12O3/c13-12-9-5-2-1-4-8(9)11-10(15-12)6-3-7-14-11/h1-3,5-6,8,10-11H,4,7H2
InChIKeyJBQOSWIXDMDLPR-UHFFFAOYSA-N
MW204.22 g/mol
LogP1.37
Rot. Bonds

About 4a,10,10a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one

4a,10,10a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one (PubChem CID 121267581) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is 4a,10,10a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one.

Molecular Properties

Compound Name4a,10,10a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
PubChem CID121267581
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name4a,10,10a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
SMILESO=C1OC2C=CCOC2C2CC=CC=C12
InChIInChI=1S/C12H12O3/c13-12-9-5-2-1-4-8(9)11-10(15-12)6-3-7-14-11/h1-3,5-6,8,10-11H,4,7H2
InChIKeyJBQOSWIXDMDLPR-UHFFFAOYSA-N
XLogP1.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 51.37
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 4a,10,10a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one?
The IUPAC name of 4a,10,10a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one (CID 121267581) is 4a,10,10a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one.
What is the SMILES notation for 4a,10,10a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one?
The canonical SMILES for 4a,10,10a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one is O=C1OC2C=CCOC2C2CC=CC=C12.
What is the InChIKey of 4a,10,10a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one?
The InChIKey is JBQOSWIXDMDLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c13-12-9-5-2-1-4-8(9)11-10(15-12)6-3-7-14-11/h1-3,5-6,8,10-11H,4,7H2.
What are the key properties of 4a,10,10a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one?
4a,10,10a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one has a molecular weight of 204.22 g/mol, XLogP of 1.37, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4a,10,10a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one is sourced from PubChem (CID 121267581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).