(1R,3S,4S,5S,8S,11R)-5-ethenyl-7,7,11-trimethyl-2-oxa-6-azatricyclo[6.4.0.03,6]dodecan-4-ol

C15H25NO2 — CID 11470739

IUPAC(1R,3S,4S,5S,8S,11R)-5-ethenyl-7,7,11-trimethyl-2-oxa-6-azatricyclo[6.4.0.03,6]dodecan-4-ol
SMILESC=C[C@H]1[C@H](O)[C@@H]2O[C@@H]3C[C@H](C)CC[C@H]3C(C)(C)N12
InChIInChI=1S/C15H25NO2/c1-5-11-13(17)14-16(11)15(3,4)10-7-6-9(2)8-12(10)18-14/h5,9-14,17H,1,6-8H2,2-4H3/t9-,10-,11+,12-,13+,14+/m1/s1
InChIKeyLBXLHLUYVQRFMH-PRFQISJJSA-N
MW251.37 g/mol
LogP2.16
Rot. Bonds1

About (1R,3S,4S,5S,8S,11R)-5-ethenyl-7,7,11-trimethyl-2-oxa-6-azatricyclo[6.4.0.03,6]dodecan-4-ol

(1R,3S,4S,5S,8S,11R)-5-ethenyl-7,7,11-trimethyl-2-oxa-6-azatricyclo[6.4.0.03,6]dodecan-4-ol (PubChem CID 11470739) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is (1R,3S,4S,5S,8S,11R)-5-ethenyl-7,7,11-trimethyl-2-oxa-6-azatricyclo[6.4.0.03,6]dodecan-4-ol.

Molecular Properties

Compound Name(1R,3S,4S,5S,8S,11R)-5-ethenyl-7,7,11-trimethyl-2-oxa-6-azatricyclo[6.4.0.03,6]dodecan-4-ol
PubChem CID11470739
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Name(1R,3S,4S,5S,8S,11R)-5-ethenyl-7,7,11-trimethyl-2-oxa-6-azatricyclo[6.4.0.03,6]dodecan-4-ol
SMILESC=C[C@H]1[C@H](O)[C@@H]2O[C@@H]3C[C@H](C)CC[C@H]3C(C)(C)N12
InChIInChI=1S/C15H25NO2/c1-5-11-13(17)14-16(11)15(3,4)10-7-6-9(2)8-12(10)18-14/h5,9-14,17H,1,6-8H2,2-4H3/t9-,10-,11+,12-,13+,14+/m1/s1
InChIKeyLBXLHLUYVQRFMH-PRFQISJJSA-N
XLogP2.16
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,3S,4S,5S,8S,11R)-5-ethenyl-7,7,11-trimethyl-2-oxa-6-azatricyclo[6.4.0.03,6]dodecan-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,5S,8S,11R)-5-ethenyl-7,7,11-trimethyl-2-oxa-6-azatricyclo[6.4.0.03,6]dodecan-4-ol?
The IUPAC name of (1R,3S,4S,5S,8S,11R)-5-ethenyl-7,7,11-trimethyl-2-oxa-6-azatricyclo[6.4.0.03,6]dodecan-4-ol (CID 11470739) is (1R,3S,4S,5S,8S,11R)-5-ethenyl-7,7,11-trimethyl-2-oxa-6-azatricyclo[6.4.0.03,6]dodecan-4-ol.
What is the SMILES notation for (1R,3S,4S,5S,8S,11R)-5-ethenyl-7,7,11-trimethyl-2-oxa-6-azatricyclo[6.4.0.03,6]dodecan-4-ol?
The canonical SMILES for (1R,3S,4S,5S,8S,11R)-5-ethenyl-7,7,11-trimethyl-2-oxa-6-azatricyclo[6.4.0.03,6]dodecan-4-ol is C=C[C@H]1[C@H](O)[C@@H]2O[C@@H]3C[C@H](C)CC[C@H]3C(C)(C)N12.
What is the InChIKey of (1R,3S,4S,5S,8S,11R)-5-ethenyl-7,7,11-trimethyl-2-oxa-6-azatricyclo[6.4.0.03,6]dodecan-4-ol?
The InChIKey is LBXLHLUYVQRFMH-PRFQISJJSA-N. The full InChI is InChI=1S/C15H25NO2/c1-5-11-13(17)14-16(11)15(3,4)10-7-6-9(2)8-12(10)18-14/h5,9-14,17H,1,6-8H2,2-4H3/t9-,10-,11+,12-,13+,14+/m1/s1.
What are the key properties of (1R,3S,4S,5S,8S,11R)-5-ethenyl-7,7,11-trimethyl-2-oxa-6-azatricyclo[6.4.0.03,6]dodecan-4-ol?
(1R,3S,4S,5S,8S,11R)-5-ethenyl-7,7,11-trimethyl-2-oxa-6-azatricyclo[6.4.0.03,6]dodecan-4-ol has a molecular weight of 251.37 g/mol, XLogP of 2.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S,5S,8S,11R)-5-ethenyl-7,7,11-trimethyl-2-oxa-6-azatricyclo[6.4.0.03,6]dodecan-4-ol is sourced from PubChem (CID 11470739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).