(1R,2S,5R,6S,7R)-6-acetyl-2,7-dimethyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

C12H15NO3 — CID 71070389

IUPAC(1R,2S,5R,6S,7R)-6-acetyl-2,7-dimethyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
SMILESCC(=O)[C@H]1[C@H]2C(=O)N[C@@H](C)[C@@]23C=C[C@@]1(C)O3
InChIInChI=1S/C12H15NO3/c1-6(14)8-9-10(15)13-7(2)12(9)5-4-11(8,3)16-12/h4-5,7-9H,1-3H3,(H,13,15)/t7-,8-,9-,11+,12-/m0/s1
InChIKeyABZFGLVUBANEBH-VXIZUSDNSA-N
MW221.26 g/mol
LogP0.42
Rot. Bonds1

About (1R,2S,5R,6S,7R)-6-acetyl-2,7-dimethyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

(1R,2S,5R,6S,7R)-6-acetyl-2,7-dimethyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one (PubChem CID 71070389) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is (1R,2S,5R,6S,7R)-6-acetyl-2,7-dimethyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one.

Molecular Properties

Compound Name(1R,2S,5R,6S,7R)-6-acetyl-2,7-dimethyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
PubChem CID71070389
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name(1R,2S,5R,6S,7R)-6-acetyl-2,7-dimethyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
SMILESCC(=O)[C@H]1[C@H]2C(=O)N[C@@H](C)[C@@]23C=C[C@@]1(C)O3
InChIInChI=1S/C12H15NO3/c1-6(14)8-9-10(15)13-7(2)12(9)5-4-11(8,3)16-12/h4-5,7-9H,1-3H3,(H,13,15)/t7-,8-,9-,11+,12-/m0/s1
InChIKeyABZFGLVUBANEBH-VXIZUSDNSA-N
XLogP0.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (1R,2S,5R,6S,7R)-6-acetyl-2,7-dimethyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
The IUPAC name of (1R,2S,5R,6S,7R)-6-acetyl-2,7-dimethyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one (CID 71070389) is (1R,2S,5R,6S,7R)-6-acetyl-2,7-dimethyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one.
What is the SMILES notation for (1R,2S,5R,6S,7R)-6-acetyl-2,7-dimethyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
The canonical SMILES for (1R,2S,5R,6S,7R)-6-acetyl-2,7-dimethyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one is CC(=O)[C@H]1[C@H]2C(=O)N[C@@H](C)[C@@]23C=C[C@@]1(C)O3.
What is the InChIKey of (1R,2S,5R,6S,7R)-6-acetyl-2,7-dimethyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
The InChIKey is ABZFGLVUBANEBH-VXIZUSDNSA-N. The full InChI is InChI=1S/C12H15NO3/c1-6(14)8-9-10(15)13-7(2)12(9)5-4-11(8,3)16-12/h4-5,7-9H,1-3H3,(H,13,15)/t7-,8-,9-,11+,12-/m0/s1.
What are the key properties of (1R,2S,5R,6S,7R)-6-acetyl-2,7-dimethyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
(1R,2S,5R,6S,7R)-6-acetyl-2,7-dimethyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one has a molecular weight of 221.26 g/mol, XLogP of 0.42, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R,6S,7R)-6-acetyl-2,7-dimethyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one is sourced from PubChem (CID 71070389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).