(1S,2S,6R,9S)-9-tert-butyl-1-ethyl-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one

C22H31NO4 — CID 70671270

IUPAC(1S,2S,6R,9S)-9-tert-butyl-1-ethyl-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one
SMILESCC[C@@]12CO[C@@H](C(C)(C)C)N1C(=O)[C@@H]1CC(OCc3ccccc3)O[C@@]12C
InChIInChI=1S/C22H31NO4/c1-6-22-14-26-19(20(2,3)4)23(22)18(24)16-12-17(27-21(16,22)5)25-13-15-10-8-7-9-11-15/h7-11,16-17,19H,6,12-14H2,1-5H3/t16-,17?,19-,21-,22-/m0/s1
InChIKeyWYIZKPMYENEQDC-DYKQHQKNSA-N
MW373.49 g/mol
LogP3.72
Rot. Bonds4

About (1S,2S,6R,9S)-9-tert-butyl-1-ethyl-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one

(1S,2S,6R,9S)-9-tert-butyl-1-ethyl-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one (PubChem CID 70671270) has the molecular formula C22H31NO4 and a molecular weight of 373.49 g/mol. Its IUPAC name is (1S,2S,6R,9S)-9-tert-butyl-1-ethyl-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one.

Molecular Properties

Compound Name(1S,2S,6R,9S)-9-tert-butyl-1-ethyl-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one
PubChem CID70671270
Molecular FormulaC22H31NO4
Molecular Weight373.49 g/mol
Exact Mass373.23
IUPAC Name(1S,2S,6R,9S)-9-tert-butyl-1-ethyl-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one
SMILESCC[C@@]12CO[C@@H](C(C)(C)C)N1C(=O)[C@@H]1CC(OCc3ccccc3)O[C@@]12C
InChIInChI=1S/C22H31NO4/c1-6-22-14-26-19(20(2,3)4)23(22)18(24)16-12-17(27-21(16,22)5)25-13-15-10-8-7-9-11-15/h7-11,16-17,19H,6,12-14H2,1-5H3/t16-,17?,19-,21-,22-/m0/s1
InChIKeyWYIZKPMYENEQDC-DYKQHQKNSA-N
XLogP3.72
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,2S,6R,9S)-9-tert-butyl-1-ethyl-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,9S)-9-tert-butyl-1-ethyl-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one?
The IUPAC name of (1S,2S,6R,9S)-9-tert-butyl-1-ethyl-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one (CID 70671270) is (1S,2S,6R,9S)-9-tert-butyl-1-ethyl-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one.
What is the SMILES notation for (1S,2S,6R,9S)-9-tert-butyl-1-ethyl-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one?
The canonical SMILES for (1S,2S,6R,9S)-9-tert-butyl-1-ethyl-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one is CC[C@@]12CO[C@@H](C(C)(C)C)N1C(=O)[C@@H]1CC(OCc3ccccc3)O[C@@]12C.
What is the InChIKey of (1S,2S,6R,9S)-9-tert-butyl-1-ethyl-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one?
The InChIKey is WYIZKPMYENEQDC-DYKQHQKNSA-N. The full InChI is InChI=1S/C22H31NO4/c1-6-22-14-26-19(20(2,3)4)23(22)18(24)16-12-17(27-21(16,22)5)25-13-15-10-8-7-9-11-15/h7-11,16-17,19H,6,12-14H2,1-5H3/t16-,17?,19-,21-,22-/m0/s1.
What are the key properties of (1S,2S,6R,9S)-9-tert-butyl-1-ethyl-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one?
(1S,2S,6R,9S)-9-tert-butyl-1-ethyl-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one has a molecular weight of 373.49 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,9S)-9-tert-butyl-1-ethyl-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one is sourced from PubChem (CID 70671270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).