1b,2,5,5a,6,6a-hexahydro-1aH-indeno[1,2-b]oxirene

C9H12O — CID 71374396

IUPAC1b,2,5,5a,6,6a-hexahydro-1aH-indeno[1,2-b]oxirene
SMILESC1=CCC2C(C1)CC1OC12
InChIInChI=1S/C9H12O/c1-2-4-7-6(3-1)5-8-9(7)10-8/h1-2,6-9H,3-5H2
InChIKeySPKNXQOYYXRWJF-UHFFFAOYSA-N
MW136.19 g/mol
LogP1.74
Rot. Bonds

About 1b,2,5,5a,6,6a-hexahydro-1aH-indeno[1,2-b]oxirene

1b,2,5,5a,6,6a-hexahydro-1aH-indeno[1,2-b]oxirene (PubChem CID 71374396) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is 1b,2,5,5a,6,6a-hexahydro-1aH-indeno[1,2-b]oxirene.

Molecular Properties

Compound Name1b,2,5,5a,6,6a-hexahydro-1aH-indeno[1,2-b]oxirene
PubChem CID71374396
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Name1b,2,5,5a,6,6a-hexahydro-1aH-indeno[1,2-b]oxirene
SMILESC1=CCC2C(C1)CC1OC12
InChIInChI=1S/C9H12O/c1-2-4-7-6(3-1)5-8-9(7)10-8/h1-2,6-9H,3-5H2
InChIKeySPKNXQOYYXRWJF-UHFFFAOYSA-N
XLogP1.74
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.19
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1b,2,5,5a,6,6a-hexahydro-1aH-indeno[1,2-b]oxirene?
The IUPAC name of 1b,2,5,5a,6,6a-hexahydro-1aH-indeno[1,2-b]oxirene (CID 71374396) is 1b,2,5,5a,6,6a-hexahydro-1aH-indeno[1,2-b]oxirene.
What is the SMILES notation for 1b,2,5,5a,6,6a-hexahydro-1aH-indeno[1,2-b]oxirene?
The canonical SMILES for 1b,2,5,5a,6,6a-hexahydro-1aH-indeno[1,2-b]oxirene is C1=CCC2C(C1)CC1OC12.
What is the InChIKey of 1b,2,5,5a,6,6a-hexahydro-1aH-indeno[1,2-b]oxirene?
The InChIKey is SPKNXQOYYXRWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O/c1-2-4-7-6(3-1)5-8-9(7)10-8/h1-2,6-9H,3-5H2.
What are the key properties of 1b,2,5,5a,6,6a-hexahydro-1aH-indeno[1,2-b]oxirene?
1b,2,5,5a,6,6a-hexahydro-1aH-indeno[1,2-b]oxirene has a molecular weight of 136.19 g/mol, XLogP of 1.74, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1b,2,5,5a,6,6a-hexahydro-1aH-indeno[1,2-b]oxirene is sourced from PubChem (CID 71374396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).