(1S,8R,15R)-8-ethenyl-11,11,15-trimethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene

C21H29NO — CID 134997673

IUPAC(1S,8R,15R)-8-ethenyl-11,11,15-trimethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene
SMILESC=C[C@H]1CN2[C@@H](OC3C[C@H](C)CCC3C2(C)C)c2ccccc21
InChIInChI=1S/C21H29NO/c1-5-15-13-22-20(17-9-7-6-8-16(15)17)23-19-12-14(2)10-11-18(19)21(22,3)4/h5-9,14-15,18-20H,1,10-13H2,2-4H3/t14-,15+,18?,19?,20+/m1/s1
InChIKeyMEJXNWCMLVVZDV-HQTRJIGVSA-N
MW311.47 g/mol
LogP4.88
Rot. Bonds1

About (1S,8R,15R)-8-ethenyl-11,11,15-trimethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene

(1S,8R,15R)-8-ethenyl-11,11,15-trimethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene (PubChem CID 134997673) has the molecular formula C21H29NO and a molecular weight of 311.47 g/mol. Its IUPAC name is (1S,8R,15R)-8-ethenyl-11,11,15-trimethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene.

Molecular Properties

Compound Name(1S,8R,15R)-8-ethenyl-11,11,15-trimethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene
PubChem CID134997673
Molecular FormulaC21H29NO
Molecular Weight311.47 g/mol
Exact Mass311.22
IUPAC Name(1S,8R,15R)-8-ethenyl-11,11,15-trimethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene
SMILESC=C[C@H]1CN2[C@@H](OC3C[C@H](C)CCC3C2(C)C)c2ccccc21
InChIInChI=1S/C21H29NO/c1-5-15-13-22-20(17-9-7-6-8-16(15)17)23-19-12-14(2)10-11-18(19)21(22,3)4/h5-9,14-15,18-20H,1,10-13H2,2-4H3/t14-,15+,18?,19?,20+/m1/s1
InChIKeyMEJXNWCMLVVZDV-HQTRJIGVSA-N
XLogP4.88
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,8R,15R)-8-ethenyl-11,11,15-trimethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene with MolForge

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(R)-1''-benzyl-3-ethylspiro[isochroman-1,4''-piperidine]
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Frequently Asked Questions

What is the IUPAC name of (1S,8R,15R)-8-ethenyl-11,11,15-trimethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene?
The IUPAC name of (1S,8R,15R)-8-ethenyl-11,11,15-trimethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene (CID 134997673) is (1S,8R,15R)-8-ethenyl-11,11,15-trimethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene.
What is the SMILES notation for (1S,8R,15R)-8-ethenyl-11,11,15-trimethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene?
The canonical SMILES for (1S,8R,15R)-8-ethenyl-11,11,15-trimethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene is C=C[C@H]1CN2[C@@H](OC3C[C@H](C)CCC3C2(C)C)c2ccccc21.
What is the InChIKey of (1S,8R,15R)-8-ethenyl-11,11,15-trimethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene?
The InChIKey is MEJXNWCMLVVZDV-HQTRJIGVSA-N. The full InChI is InChI=1S/C21H29NO/c1-5-15-13-22-20(17-9-7-6-8-16(15)17)23-19-12-14(2)10-11-18(19)21(22,3)4/h5-9,14-15,18-20H,1,10-13H2,2-4H3/t14-,15+,18?,19?,20+/m1/s1.
What are the key properties of (1S,8R,15R)-8-ethenyl-11,11,15-trimethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene?
(1S,8R,15R)-8-ethenyl-11,11,15-trimethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene has a molecular weight of 311.47 g/mol, XLogP of 4.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,15R)-8-ethenyl-11,11,15-trimethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene is sourced from PubChem (CID 134997673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).