(1S,3S,6S,8S)-2-oxa-7-azatricyclo[4.4.0.03,8]dec-4-ene

C8H11NO — CID 55303231

IUPAC(1S,3S,6S,8S)-2-oxa-7-azatricyclo[4.4.0.03,8]dec-4-ene
SMILESC1=C[C@@H]2O[C@H]3CC[C@@H]2N[C@@H]13
InChIInChI=1S/C8H11NO/c1-3-7-6-2-4-8(10-7)5(1)9-6/h1,3,5-9H,2,4H2/t5-,6-,7-,8-/m0/s1
InChIKeyJXMRSQXFTQCRBJ-XAMCCFCMSA-N
MW137.18 g/mol
LogP0.44
Rot. Bonds

About (1S,3S,6S,8S)-2-oxa-7-azatricyclo[4.4.0.03,8]dec-4-ene

(1S,3S,6S,8S)-2-oxa-7-azatricyclo[4.4.0.03,8]dec-4-ene (PubChem CID 55303231) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is (1S,3S,6S,8S)-2-oxa-7-azatricyclo[4.4.0.03,8]dec-4-ene.

Molecular Properties

Compound Name(1S,3S,6S,8S)-2-oxa-7-azatricyclo[4.4.0.03,8]dec-4-ene
PubChem CID55303231
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name(1S,3S,6S,8S)-2-oxa-7-azatricyclo[4.4.0.03,8]dec-4-ene
SMILESC1=C[C@@H]2O[C@H]3CC[C@@H]2N[C@@H]13
InChIInChI=1S/C8H11NO/c1-3-7-6-2-4-8(10-7)5(1)9-6/h1,3,5-9H,2,4H2/t5-,6-,7-,8-/m0/s1
InChIKeyJXMRSQXFTQCRBJ-XAMCCFCMSA-N
XLogP0.44
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 50.44
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 (1S,3S,6S,8S)-2-oxa-7-azatricyclo[4.4.0.03,8]dec-4-ene?
The IUPAC name of (1S,3S,6S,8S)-2-oxa-7-azatricyclo[4.4.0.03,8]dec-4-ene (CID 55303231) is (1S,3S,6S,8S)-2-oxa-7-azatricyclo[4.4.0.03,8]dec-4-ene.
What is the SMILES notation for (1S,3S,6S,8S)-2-oxa-7-azatricyclo[4.4.0.03,8]dec-4-ene?
The canonical SMILES for (1S,3S,6S,8S)-2-oxa-7-azatricyclo[4.4.0.03,8]dec-4-ene is C1=C[C@@H]2O[C@H]3CC[C@@H]2N[C@@H]13.
What is the InChIKey of (1S,3S,6S,8S)-2-oxa-7-azatricyclo[4.4.0.03,8]dec-4-ene?
The InChIKey is JXMRSQXFTQCRBJ-XAMCCFCMSA-N. The full InChI is InChI=1S/C8H11NO/c1-3-7-6-2-4-8(10-7)5(1)9-6/h1,3,5-9H,2,4H2/t5-,6-,7-,8-/m0/s1.
What are the key properties of (1S,3S,6S,8S)-2-oxa-7-azatricyclo[4.4.0.03,8]dec-4-ene?
(1S,3S,6S,8S)-2-oxa-7-azatricyclo[4.4.0.03,8]dec-4-ene has a molecular weight of 137.18 g/mol, XLogP of 0.44, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,6S,8S)-2-oxa-7-azatricyclo[4.4.0.03,8]dec-4-ene is sourced from PubChem (CID 55303231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).