1a,2,4,4a,5,6,7,8-octahydrooxireno[2,3-d]isochromene

C9H14O2 — CID 86668656

IUPAC1a,2,4,4a,5,6,7,8-octahydrooxireno[2,3-d]isochromene
SMILESC1CCC23OC2COCC3C1
InChIInChI=1S/C9H14O2/c1-2-4-9-7(3-1)5-10-6-8(9)11-9/h7-8H,1-6H2
InChIKeyOUNSOZXNKKNCCG-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.34
Rot. Bonds

About 1a,2,4,4a,5,6,7,8-octahydrooxireno[2,3-d]isochromene

1a,2,4,4a,5,6,7,8-octahydrooxireno[2,3-d]isochromene (PubChem CID 86668656) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 1a,2,4,4a,5,6,7,8-octahydrooxireno[2,3-d]isochromene.

Molecular Properties

Compound Name1a,2,4,4a,5,6,7,8-octahydrooxireno[2,3-d]isochromene
PubChem CID86668656
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name1a,2,4,4a,5,6,7,8-octahydrooxireno[2,3-d]isochromene
SMILESC1CCC23OC2COCC3C1
InChIInChI=1S/C9H14O2/c1-2-4-9-7(3-1)5-10-6-8(9)11-9/h7-8H,1-6H2
InChIKeyOUNSOZXNKKNCCG-UHFFFAOYSA-N
XLogP1.34
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(8aR)-1a,2,4,4a,5,6,7,8-octahydrooxireno[2,3-d]isochromene
CID 87058026
1-cyclooctadec-8-en-1-yl-18-oxabicyclo[15.1.0]octadecane
CID 173352851
1-[4-(cyclohexylmethyl)cyclohexyl]-7-oxabicyclo[4.1.0]heptane
CID 175039493
1-(4-ethenylcyclohexyl)-7-oxabicyclo[4.1.0]heptane
CID 175283051
1,1-di(cyclooctyl)cyclooctane
CID 23107007
9,9-dimethyl-3-oxabicyclo[3.3.1]nonane
CID 159685606
3,3-dimethyl-2,3a,4,5,6,7-hexahydro-1aH-phosphindolo[3,3a-b]oxiren-3-ium
CID 6333537
(2aS,5aS,9aR)-3,4,5,5a,6,7,8,9-octahydro-2aH-naphtho[8a,1-b]oxet-2-one
CID 101413436
1a,3,4,4a,5,6,7,8-octahydronaphtho[1,8a-b]oxiren-2-one
CID 548904
2,4-dimethyl-1-oxaspiro[2.5]octane
CID 45120446
(1-cyclopropylcyclopropyl)cyclopentane
CID 57169070
1-(7-oxabicyclo[4.1.0]heptan-1-yl)-7-oxabicyclo[4.1.0]heptane
CID 4694469

Frequently Asked Questions

What is the IUPAC name of 1a,2,4,4a,5,6,7,8-octahydrooxireno[2,3-d]isochromene?
The IUPAC name of 1a,2,4,4a,5,6,7,8-octahydrooxireno[2,3-d]isochromene (CID 86668656) is 1a,2,4,4a,5,6,7,8-octahydrooxireno[2,3-d]isochromene.
What is the SMILES notation for 1a,2,4,4a,5,6,7,8-octahydrooxireno[2,3-d]isochromene?
The canonical SMILES for 1a,2,4,4a,5,6,7,8-octahydrooxireno[2,3-d]isochromene is C1CCC23OC2COCC3C1.
What is the InChIKey of 1a,2,4,4a,5,6,7,8-octahydrooxireno[2,3-d]isochromene?
The InChIKey is OUNSOZXNKKNCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-2-4-9-7(3-1)5-10-6-8(9)11-9/h7-8H,1-6H2.
What are the key properties of 1a,2,4,4a,5,6,7,8-octahydrooxireno[2,3-d]isochromene?
1a,2,4,4a,5,6,7,8-octahydrooxireno[2,3-d]isochromene has a molecular weight of 154.21 g/mol, XLogP of 1.34, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1a,2,4,4a,5,6,7,8-octahydrooxireno[2,3-d]isochromene is sourced from PubChem (CID 86668656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).