(3aR,9aR)-3-methyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,2]oxazole

C10H15NO — CID 92843715

IUPAC(3aR,9aR)-3-methyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,2]oxazole
SMILESCC1=NO[C@@H]2CCC=CCC[C@H]12
InChIInChI=1S/C10H15NO/c1-8-9-6-4-2-3-5-7-10(9)12-11-8/h2-3,9-10H,4-7H2,1H3/t9-,10-/m1/s1
InChIKeyWNDBIHKXFOBPPC-NXEZZACHSA-N
MW165.24 g/mol
LogP2.51
Rot. Bonds

About (3aR,9aR)-3-methyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,2]oxazole

(3aR,9aR)-3-methyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,2]oxazole (PubChem CID 92843715) has the molecular formula C10H15NO and a molecular weight of 165.24 g/mol. Its IUPAC name is (3aR,9aR)-3-methyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,2]oxazole.

Molecular Properties

Compound Name(3aR,9aR)-3-methyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,2]oxazole
PubChem CID92843715
Molecular FormulaC10H15NO
Molecular Weight165.24 g/mol
Exact Mass165.12
IUPAC Name(3aR,9aR)-3-methyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,2]oxazole
SMILESCC1=NO[C@@H]2CCC=CCC[C@H]12
InChIInChI=1S/C10H15NO/c1-8-9-6-4-2-3-5-7-10(9)12-11-8/h2-3,9-10H,4-7H2,1H3/t9-,10-/m1/s1
InChIKeyWNDBIHKXFOBPPC-NXEZZACHSA-N
XLogP2.51
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 52.51
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 (3aR,9aR)-3-methyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,2]oxazole?
The IUPAC name of (3aR,9aR)-3-methyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,2]oxazole (CID 92843715) is (3aR,9aR)-3-methyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,2]oxazole.
What is the SMILES notation for (3aR,9aR)-3-methyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,2]oxazole?
The canonical SMILES for (3aR,9aR)-3-methyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,2]oxazole is CC1=NO[C@@H]2CCC=CCC[C@H]12.
What is the InChIKey of (3aR,9aR)-3-methyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,2]oxazole?
The InChIKey is WNDBIHKXFOBPPC-NXEZZACHSA-N. The full InChI is InChI=1S/C10H15NO/c1-8-9-6-4-2-3-5-7-10(9)12-11-8/h2-3,9-10H,4-7H2,1H3/t9-,10-/m1/s1.
What are the key properties of (3aR,9aR)-3-methyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,2]oxazole?
(3aR,9aR)-3-methyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,2]oxazole has a molecular weight of 165.24 g/mol, XLogP of 2.51, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9aR)-3-methyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,2]oxazole is sourced from PubChem (CID 92843715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).