(1R,2S,6R,9R)-4,11,11-trimethyl-6-(phenylmethoxymethyl)-3,7,10,12-tetraoxa-5-azatricyclo[7.3.0.02,6]dodec-4-ene

C18H23NO5 — CID 16723425

IUPAC(1R,2S,6R,9R)-4,11,11-trimethyl-6-(phenylmethoxymethyl)-3,7,10,12-tetraoxa-5-azatricyclo[7.3.0.02,6]dodec-4-ene
SMILESCC1=N[C@]2(COCc3ccccc3)OC[C@H]3OC(C)(C)O[C@H]3[C@@H]2O1
InChIInChI=1S/C18H23NO5/c1-12-19-18(11-20-9-13-7-5-4-6-8-13)16(22-12)15-14(10-21-18)23-17(2,3)24-15/h4-8,14-16H,9-11H2,1-3H3/t14-,15-,16+,18-/m1/s1
InChIKeyCHWPKDDCIYKREM-XLMAVXFVSA-N
MW333.38 g/mol
LogP2.27
Rot. Bonds4

About (1R,2S,6R,9R)-4,11,11-trimethyl-6-(phenylmethoxymethyl)-3,7,10,12-tetraoxa-5-azatricyclo[7.3.0.02,6]dodec-4-ene

(1R,2S,6R,9R)-4,11,11-trimethyl-6-(phenylmethoxymethyl)-3,7,10,12-tetraoxa-5-azatricyclo[7.3.0.02,6]dodec-4-ene (PubChem CID 16723425) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is (1R,2S,6R,9R)-4,11,11-trimethyl-6-(phenylmethoxymethyl)-3,7,10,12-tetraoxa-5-azatricyclo[7.3.0.02,6]dodec-4-ene.

Molecular Properties

Compound Name(1R,2S,6R,9R)-4,11,11-trimethyl-6-(phenylmethoxymethyl)-3,7,10,12-tetraoxa-5-azatricyclo[7.3.0.02,6]dodec-4-ene
PubChem CID16723425
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name(1R,2S,6R,9R)-4,11,11-trimethyl-6-(phenylmethoxymethyl)-3,7,10,12-tetraoxa-5-azatricyclo[7.3.0.02,6]dodec-4-ene
SMILESCC1=N[C@]2(COCc3ccccc3)OC[C@H]3OC(C)(C)O[C@H]3[C@@H]2O1
InChIInChI=1S/C18H23NO5/c1-12-19-18(11-20-9-13-7-5-4-6-8-13)16(22-12)15-14(10-21-18)23-17(2,3)24-15/h4-8,14-16H,9-11H2,1-3H3/t14-,15-,16+,18-/m1/s1
InChIKeyCHWPKDDCIYKREM-XLMAVXFVSA-N
XLogP2.27
TPSA58.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,2S,6R,9R)-4,11,11-trimethyl-6-(phenylmethoxymethyl)-3,7,10,12-tetraoxa-5-azatricyclo[7.3.0.02,6]dodec-4-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,9R)-4,11,11-trimethyl-6-(phenylmethoxymethyl)-3,7,10,12-tetraoxa-5-azatricyclo[7.3.0.02,6]dodec-4-ene?
The IUPAC name of (1R,2S,6R,9R)-4,11,11-trimethyl-6-(phenylmethoxymethyl)-3,7,10,12-tetraoxa-5-azatricyclo[7.3.0.02,6]dodec-4-ene (CID 16723425) is (1R,2S,6R,9R)-4,11,11-trimethyl-6-(phenylmethoxymethyl)-3,7,10,12-tetraoxa-5-azatricyclo[7.3.0.02,6]dodec-4-ene.
What is the SMILES notation for (1R,2S,6R,9R)-4,11,11-trimethyl-6-(phenylmethoxymethyl)-3,7,10,12-tetraoxa-5-azatricyclo[7.3.0.02,6]dodec-4-ene?
The canonical SMILES for (1R,2S,6R,9R)-4,11,11-trimethyl-6-(phenylmethoxymethyl)-3,7,10,12-tetraoxa-5-azatricyclo[7.3.0.02,6]dodec-4-ene is CC1=N[C@]2(COCc3ccccc3)OC[C@H]3OC(C)(C)O[C@H]3[C@@H]2O1.
What is the InChIKey of (1R,2S,6R,9R)-4,11,11-trimethyl-6-(phenylmethoxymethyl)-3,7,10,12-tetraoxa-5-azatricyclo[7.3.0.02,6]dodec-4-ene?
The InChIKey is CHWPKDDCIYKREM-XLMAVXFVSA-N. The full InChI is InChI=1S/C18H23NO5/c1-12-19-18(11-20-9-13-7-5-4-6-8-13)16(22-12)15-14(10-21-18)23-17(2,3)24-15/h4-8,14-16H,9-11H2,1-3H3/t14-,15-,16+,18-/m1/s1.
What are the key properties of (1R,2S,6R,9R)-4,11,11-trimethyl-6-(phenylmethoxymethyl)-3,7,10,12-tetraoxa-5-azatricyclo[7.3.0.02,6]dodec-4-ene?
(1R,2S,6R,9R)-4,11,11-trimethyl-6-(phenylmethoxymethyl)-3,7,10,12-tetraoxa-5-azatricyclo[7.3.0.02,6]dodec-4-ene has a molecular weight of 333.38 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,9R)-4,11,11-trimethyl-6-(phenylmethoxymethyl)-3,7,10,12-tetraoxa-5-azatricyclo[7.3.0.02,6]dodec-4-ene is sourced from PubChem (CID 16723425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).