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

C22H29NO6 — CID 16724817

IUPACmethyl (1S,2S,4R,6R,9S)-9-tert-butyl-2-methyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate
SMILESCOC(=O)[C@@]12CO[C@@H](C(C)(C)C)N1C(=O)[C@@H]1C[C@H](OCc3ccccc3)O[C@@]12C
InChIInChI=1S/C22H29NO6/c1-20(2,3)18-23-17(24)15-11-16(27-12-14-9-7-6-8-10-14)29-21(15,4)22(23,13-28-18)19(25)26-5/h6-10,15-16,18H,11-13H2,1-5H3/t15-,16+,18-,21-,22+/m0/s1
InChIKeyFHZXHALDAKNXNH-PVNULFKGSA-N
MW403.48 g/mol
LogP2.48
Rot. Bonds4

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

methyl (1S,2S,4R,6R,9S)-9-tert-butyl-2-methyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate (PubChem CID 16724817) has the molecular formula C22H29NO6 and a molecular weight of 403.48 g/mol. Its IUPAC name is methyl (1S,2S,4R,6R,9S)-9-tert-butyl-2-methyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,4R,6R,9S)-9-tert-butyl-2-methyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate
PubChem CID16724817
Molecular FormulaC22H29NO6
Molecular Weight403.48 g/mol
Exact Mass403.20
IUPAC Namemethyl (1S,2S,4R,6R,9S)-9-tert-butyl-2-methyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate
SMILESCOC(=O)[C@@]12CO[C@@H](C(C)(C)C)N1C(=O)[C@@H]1C[C@H](OCc3ccccc3)O[C@@]12C
InChIInChI=1S/C22H29NO6/c1-20(2,3)18-23-17(24)15-11-16(27-12-14-9-7-6-8-10-14)29-21(15,4)22(23,13-28-18)19(25)26-5/h6-10,15-16,18H,11-13H2,1-5H3/t15-,16+,18-,21-,22+/m0/s1
InChIKeyFHZXHALDAKNXNH-PVNULFKGSA-N
XLogP2.48
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,4R,6R,9S)-9-tert-butyl-2-methyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate?
The IUPAC name of methyl (1S,2S,4R,6R,9S)-9-tert-butyl-2-methyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate (CID 16724817) is methyl (1S,2S,4R,6R,9S)-9-tert-butyl-2-methyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate.
What is the SMILES notation for methyl (1S,2S,4R,6R,9S)-9-tert-butyl-2-methyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate?
The canonical SMILES for methyl (1S,2S,4R,6R,9S)-9-tert-butyl-2-methyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate is COC(=O)[C@@]12CO[C@@H](C(C)(C)C)N1C(=O)[C@@H]1C[C@H](OCc3ccccc3)O[C@@]12C.
What is the InChIKey of methyl (1S,2S,4R,6R,9S)-9-tert-butyl-2-methyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate?
The InChIKey is FHZXHALDAKNXNH-PVNULFKGSA-N. The full InChI is InChI=1S/C22H29NO6/c1-20(2,3)18-23-17(24)15-11-16(27-12-14-9-7-6-8-10-14)29-21(15,4)22(23,13-28-18)19(25)26-5/h6-10,15-16,18H,11-13H2,1-5H3/t15-,16+,18-,21-,22+/m0/s1.
What are the key properties of methyl (1S,2S,4R,6R,9S)-9-tert-butyl-2-methyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate?
methyl (1S,2S,4R,6R,9S)-9-tert-butyl-2-methyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate has a molecular weight of 403.48 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,4R,6R,9S)-9-tert-butyl-2-methyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate is sourced from PubChem (CID 16724817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).