8a-hydroxy-6-methyl-3a,4,4a,5,6,7,8,9-octahydrobenzo[f][2,1]benzoxazol-3-one

C12H17NO3 — CID 121227302

IUPAC8a-hydroxy-6-methyl-3a,4,4a,5,6,7,8,9-octahydrobenzo[f][2,1]benzoxazol-3-one
SMILESCC1CCC2(O)CC3=NOC(=O)C3CC2C1
InChIInChI=1S/C12H17NO3/c1-7-2-3-12(15)6-10-9(5-8(12)4-7)11(14)16-13-10/h7-9,15H,2-6H2,1H3
InChIKeyLZKCHVKGAQOWQL-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.48
Rot. Bonds

About 8a-hydroxy-6-methyl-3a,4,4a,5,6,7,8,9-octahydrobenzo[f][2,1]benzoxazol-3-one

8a-hydroxy-6-methyl-3a,4,4a,5,6,7,8,9-octahydrobenzo[f][2,1]benzoxazol-3-one (PubChem CID 121227302) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 8a-hydroxy-6-methyl-3a,4,4a,5,6,7,8,9-octahydrobenzo[f][2,1]benzoxazol-3-one.

Molecular Properties

Compound Name8a-hydroxy-6-methyl-3a,4,4a,5,6,7,8,9-octahydrobenzo[f][2,1]benzoxazol-3-one
PubChem CID121227302
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name8a-hydroxy-6-methyl-3a,4,4a,5,6,7,8,9-octahydrobenzo[f][2,1]benzoxazol-3-one
SMILESCC1CCC2(O)CC3=NOC(=O)C3CC2C1
InChIInChI=1S/C12H17NO3/c1-7-2-3-12(15)6-10-9(5-8(12)4-7)11(14)16-13-10/h7-9,15H,2-6H2,1H3
InChIKeyLZKCHVKGAQOWQL-UHFFFAOYSA-N
XLogP1.48
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8a-hydroxy-6-methyl-3a,4,4a,5,6,7,8,9-octahydrobenzo[f][2,1]benzoxazol-3-one?
The IUPAC name of 8a-hydroxy-6-methyl-3a,4,4a,5,6,7,8,9-octahydrobenzo[f][2,1]benzoxazol-3-one (CID 121227302) is 8a-hydroxy-6-methyl-3a,4,4a,5,6,7,8,9-octahydrobenzo[f][2,1]benzoxazol-3-one.
What is the SMILES notation for 8a-hydroxy-6-methyl-3a,4,4a,5,6,7,8,9-octahydrobenzo[f][2,1]benzoxazol-3-one?
The canonical SMILES for 8a-hydroxy-6-methyl-3a,4,4a,5,6,7,8,9-octahydrobenzo[f][2,1]benzoxazol-3-one is CC1CCC2(O)CC3=NOC(=O)C3CC2C1.
What is the InChIKey of 8a-hydroxy-6-methyl-3a,4,4a,5,6,7,8,9-octahydrobenzo[f][2,1]benzoxazol-3-one?
The InChIKey is LZKCHVKGAQOWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-7-2-3-12(15)6-10-9(5-8(12)4-7)11(14)16-13-10/h7-9,15H,2-6H2,1H3.
What are the key properties of 8a-hydroxy-6-methyl-3a,4,4a,5,6,7,8,9-octahydrobenzo[f][2,1]benzoxazol-3-one?
8a-hydroxy-6-methyl-3a,4,4a,5,6,7,8,9-octahydrobenzo[f][2,1]benzoxazol-3-one has a molecular weight of 223.27 g/mol, XLogP of 1.48, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8a-hydroxy-6-methyl-3a,4,4a,5,6,7,8,9-octahydrobenzo[f][2,1]benzoxazol-3-one is sourced from PubChem (CID 121227302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).