3a,6,7,8,9,9a-hexahydro-3H-cycloocta[d][1,3]oxazol-2-one

C9H13NO2 — CID 76563577

IUPAC3a,6,7,8,9,9a-hexahydro-3H-cycloocta[d][1,3]oxazol-2-one
SMILESO=C1NC2C=CCCCCC2O1
InChIInChI=1S/C9H13NO2/c11-9-10-7-5-3-1-2-4-6-8(7)12-9/h3,5,7-8H,1-2,4,6H2,(H,10,11)
InChIKeyKAPXNKAPIIKPRL-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.59
Rot. Bonds

About 3a,6,7,8,9,9a-hexahydro-3H-cycloocta[d][1,3]oxazol-2-one

3a,6,7,8,9,9a-hexahydro-3H-cycloocta[d][1,3]oxazol-2-one (PubChem CID 76563577) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 3a,6,7,8,9,9a-hexahydro-3H-cycloocta[d][1,3]oxazol-2-one.

Molecular Properties

Compound Name3a,6,7,8,9,9a-hexahydro-3H-cycloocta[d][1,3]oxazol-2-one
PubChem CID76563577
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name3a,6,7,8,9,9a-hexahydro-3H-cycloocta[d][1,3]oxazol-2-one
SMILESO=C1NC2C=CCCCCC2O1
InChIInChI=1S/C9H13NO2/c11-9-10-7-5-3-1-2-4-6-8(7)12-9/h3,5,7-8H,1-2,4,6H2,(H,10,11)
InChIKeyKAPXNKAPIIKPRL-UHFFFAOYSA-N
XLogP1.59
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.59
H-Bond Donors ≤ 51
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 3a,6,7,8,9,9a-hexahydro-3H-cycloocta[d][1,3]oxazol-2-one?
The IUPAC name of 3a,6,7,8,9,9a-hexahydro-3H-cycloocta[d][1,3]oxazol-2-one (CID 76563577) is 3a,6,7,8,9,9a-hexahydro-3H-cycloocta[d][1,3]oxazol-2-one.
What is the SMILES notation for 3a,6,7,8,9,9a-hexahydro-3H-cycloocta[d][1,3]oxazol-2-one?
The canonical SMILES for 3a,6,7,8,9,9a-hexahydro-3H-cycloocta[d][1,3]oxazol-2-one is O=C1NC2C=CCCCCC2O1.
What is the InChIKey of 3a,6,7,8,9,9a-hexahydro-3H-cycloocta[d][1,3]oxazol-2-one?
The InChIKey is KAPXNKAPIIKPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c11-9-10-7-5-3-1-2-4-6-8(7)12-9/h3,5,7-8H,1-2,4,6H2,(H,10,11).
What are the key properties of 3a,6,7,8,9,9a-hexahydro-3H-cycloocta[d][1,3]oxazol-2-one?
3a,6,7,8,9,9a-hexahydro-3H-cycloocta[d][1,3]oxazol-2-one has a molecular weight of 167.21 g/mol, XLogP of 1.59, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,6,7,8,9,9a-hexahydro-3H-cycloocta[d][1,3]oxazol-2-one is sourced from PubChem (CID 76563577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).