(1R,5R,6S,7R)-6,7-dimethyl-4-(2,4,6-trimethylphenyl)-2-oxa-3-azabicyclo[3.2.0]hept-3-ene

C16H21NO — CID 10514398

IUPAC(1R,5R,6S,7R)-6,7-dimethyl-4-(2,4,6-trimethylphenyl)-2-oxa-3-azabicyclo[3.2.0]hept-3-ene
SMILESCc1cc(C)c(C2=NO[C@@H]3[C@H](C)[C@H](C)[C@H]23)c(C)c1
InChIInChI=1S/C16H21NO/c1-8-6-9(2)13(10(3)7-8)15-14-11(4)12(5)16(14)18-17-15/h6-7,11-12,14,16H,1-5H3/t11-,12+,14+,16+/m0/s1
InChIKeyXZJGTSYSLKEYPT-KLZCAUPSSA-N
MW243.35 g/mol
LogP3.62
Rot. Bonds1

About (1R,5R,6S,7R)-6,7-dimethyl-4-(2,4,6-trimethylphenyl)-2-oxa-3-azabicyclo[3.2.0]hept-3-ene

(1R,5R,6S,7R)-6,7-dimethyl-4-(2,4,6-trimethylphenyl)-2-oxa-3-azabicyclo[3.2.0]hept-3-ene (PubChem CID 10514398) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is (1R,5R,6S,7R)-6,7-dimethyl-4-(2,4,6-trimethylphenyl)-2-oxa-3-azabicyclo[3.2.0]hept-3-ene.

Molecular Properties

Compound Name(1R,5R,6S,7R)-6,7-dimethyl-4-(2,4,6-trimethylphenyl)-2-oxa-3-azabicyclo[3.2.0]hept-3-ene
PubChem CID10514398
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name(1R,5R,6S,7R)-6,7-dimethyl-4-(2,4,6-trimethylphenyl)-2-oxa-3-azabicyclo[3.2.0]hept-3-ene
SMILESCc1cc(C)c(C2=NO[C@@H]3[C@H](C)[C@H](C)[C@H]23)c(C)c1
InChIInChI=1S/C16H21NO/c1-8-6-9(2)13(10(3)7-8)15-14-11(4)12(5)16(14)18-17-15/h6-7,11-12,14,16H,1-5H3/t11-,12+,14+,16+/m0/s1
InChIKeyXZJGTSYSLKEYPT-KLZCAUPSSA-N
XLogP3.62
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,5R,6S,7R)-6,7-dimethyl-4-(2,4,6-trimethylphenyl)-2-oxa-3-azabicyclo[3.2.0]hept-3-ene?
The IUPAC name of (1R,5R,6S,7R)-6,7-dimethyl-4-(2,4,6-trimethylphenyl)-2-oxa-3-azabicyclo[3.2.0]hept-3-ene (CID 10514398) is (1R,5R,6S,7R)-6,7-dimethyl-4-(2,4,6-trimethylphenyl)-2-oxa-3-azabicyclo[3.2.0]hept-3-ene.
What is the SMILES notation for (1R,5R,6S,7R)-6,7-dimethyl-4-(2,4,6-trimethylphenyl)-2-oxa-3-azabicyclo[3.2.0]hept-3-ene?
The canonical SMILES for (1R,5R,6S,7R)-6,7-dimethyl-4-(2,4,6-trimethylphenyl)-2-oxa-3-azabicyclo[3.2.0]hept-3-ene is Cc1cc(C)c(C2=NO[C@@H]3[C@H](C)[C@H](C)[C@H]23)c(C)c1.
What is the InChIKey of (1R,5R,6S,7R)-6,7-dimethyl-4-(2,4,6-trimethylphenyl)-2-oxa-3-azabicyclo[3.2.0]hept-3-ene?
The InChIKey is XZJGTSYSLKEYPT-KLZCAUPSSA-N. The full InChI is InChI=1S/C16H21NO/c1-8-6-9(2)13(10(3)7-8)15-14-11(4)12(5)16(14)18-17-15/h6-7,11-12,14,16H,1-5H3/t11-,12+,14+,16+/m0/s1.
What are the key properties of (1R,5R,6S,7R)-6,7-dimethyl-4-(2,4,6-trimethylphenyl)-2-oxa-3-azabicyclo[3.2.0]hept-3-ene?
(1R,5R,6S,7R)-6,7-dimethyl-4-(2,4,6-trimethylphenyl)-2-oxa-3-azabicyclo[3.2.0]hept-3-ene has a molecular weight of 243.35 g/mol, XLogP of 3.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6S,7R)-6,7-dimethyl-4-(2,4,6-trimethylphenyl)-2-oxa-3-azabicyclo[3.2.0]hept-3-ene is sourced from PubChem (CID 10514398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).