(1S,4R,7R,11S)-10-benzyl-6,6-dimethyl-11-phenylmethoxy-2,5,9-trioxa-10-azatricyclo[5.3.1.04,11]undecane

C23H27NO4 — CID 102033886

IUPAC(1S,4R,7R,11S)-10-benzyl-6,6-dimethyl-11-phenylmethoxy-2,5,9-trioxa-10-azatricyclo[5.3.1.04,11]undecane
SMILESCC1(C)O[C@@H]2CO[C@@H]3N(Cc4ccccc4)OC[C@H]1[C@@]32OCc1ccccc1
InChIInChI=1S/C23H27NO4/c1-22(2)19-15-27-24(13-17-9-5-3-6-10-17)21-23(19,20(28-22)16-25-21)26-14-18-11-7-4-8-12-18/h3-12,19-21H,13-16H2,1-2H3/t19-,20-,21+,23+/m1/s1
InChIKeyQMFZMURXUNNXBM-JFYQVNSESA-N
MW381.47 g/mol
LogP3.54
Rot. Bonds5

About (1S,4R,7R,11S)-10-benzyl-6,6-dimethyl-11-phenylmethoxy-2,5,9-trioxa-10-azatricyclo[5.3.1.04,11]undecane

(1S,4R,7R,11S)-10-benzyl-6,6-dimethyl-11-phenylmethoxy-2,5,9-trioxa-10-azatricyclo[5.3.1.04,11]undecane (PubChem CID 102033886) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is (1S,4R,7R,11S)-10-benzyl-6,6-dimethyl-11-phenylmethoxy-2,5,9-trioxa-10-azatricyclo[5.3.1.04,11]undecane.

Molecular Properties

Compound Name(1S,4R,7R,11S)-10-benzyl-6,6-dimethyl-11-phenylmethoxy-2,5,9-trioxa-10-azatricyclo[5.3.1.04,11]undecane
PubChem CID102033886
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name(1S,4R,7R,11S)-10-benzyl-6,6-dimethyl-11-phenylmethoxy-2,5,9-trioxa-10-azatricyclo[5.3.1.04,11]undecane
SMILESCC1(C)O[C@@H]2CO[C@@H]3N(Cc4ccccc4)OC[C@H]1[C@@]32OCc1ccccc1
InChIInChI=1S/C23H27NO4/c1-22(2)19-15-27-24(13-17-9-5-3-6-10-17)21-23(19,20(28-22)16-25-21)26-14-18-11-7-4-8-12-18/h3-12,19-21H,13-16H2,1-2H3/t19-,20-,21+,23+/m1/s1
InChIKeyQMFZMURXUNNXBM-JFYQVNSESA-N
XLogP3.54
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,4R,7R,11S)-10-benzyl-6,6-dimethyl-11-phenylmethoxy-2,5,9-trioxa-10-azatricyclo[5.3.1.04,11]undecane with MolForge

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Launch Full Analysis

Related Compounds

(1S,4R,7S,11S)-10-benzyl-6,6-dimethyl-2,5,9-trioxa-10-azatricyclo[5.3.1.04,11]undecan-11-ol
CID 134841931
(1S,4R,7R,11S)-10-benzyl-11-(3,3-dimethylbutoxy)-6,6-dimethyl-2,5,9-trioxa-10-azatricyclo[5.3.1.04,11]undecane
CID 25209656
(3aR,4S,7aR)-1-benzyl-4-phenylmethoxy-3,3a,4,5,7,7a-hexahydropyrano[3,4-c][1,2]oxazole
CID 10019220
(3aR,5S,7aR)-1-benzyl-5-(phenylmethoxymethyl)-3,3a,4,5,7,7a-hexahydropyrano[3,4-c][1,2]oxazole
CID 10088572
(3aR,4R,7aR)-1-benzyl-4-phenylmethoxy-3,3a,4,5,7,7a-hexahydropyrano[3,4-c][1,2]oxazole
CID 10245769
(3aR,5R,7aR)-1-benzyl-5-(phenylmethoxymethyl)-3,3a,4,5,7,7a-hexahydropyrano[3,4-c][1,2]oxazole
CID 10337268
(3aR,6S,7R,7aS)-1-methyl-7-phenylmethoxy-6-(phenylmethoxymethyl)-3,3a,4,6,7,7a-hexahydropyrano[4,3-c][1,2]oxazole
CID 10642841
(1S,2S,4R,7R,9R,12S,15R)-11-benzyl-4-phenyl-3,5,8,10,14-pentaoxa-11-azatetracyclo[7.5.1.02,7.012,15]pentadecane
CID 10981805
(3S,4R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-5-phenylmethoxyoxazinane
CID 11177441
(3aS,5S,7aS)-1-benzyl-5-(phenylmethoxymethyl)-3,3a,4,5,7,7a-hexahydropyrano[3,4-c][1,2]oxazole
CID 14979681
(3aS,5R,7aS)-1-benzyl-5-(phenylmethoxymethyl)-3,3a,4,5,7,7a-hexahydropyrano[3,4-c][1,2]oxazole
CID 14979682
(3aS,4R,7aS)-1-benzyl-4-phenylmethoxy-3,3a,4,5,7,7a-hexahydropyrano[3,4-c][1,2]oxazole
CID 14979700

Frequently Asked Questions

What is the IUPAC name of (1S,4R,7R,11S)-10-benzyl-6,6-dimethyl-11-phenylmethoxy-2,5,9-trioxa-10-azatricyclo[5.3.1.04,11]undecane?
The IUPAC name of (1S,4R,7R,11S)-10-benzyl-6,6-dimethyl-11-phenylmethoxy-2,5,9-trioxa-10-azatricyclo[5.3.1.04,11]undecane (CID 102033886) is (1S,4R,7R,11S)-10-benzyl-6,6-dimethyl-11-phenylmethoxy-2,5,9-trioxa-10-azatricyclo[5.3.1.04,11]undecane.
What is the SMILES notation for (1S,4R,7R,11S)-10-benzyl-6,6-dimethyl-11-phenylmethoxy-2,5,9-trioxa-10-azatricyclo[5.3.1.04,11]undecane?
The canonical SMILES for (1S,4R,7R,11S)-10-benzyl-6,6-dimethyl-11-phenylmethoxy-2,5,9-trioxa-10-azatricyclo[5.3.1.04,11]undecane is CC1(C)O[C@@H]2CO[C@@H]3N(Cc4ccccc4)OC[C@H]1[C@@]32OCc1ccccc1.
What is the InChIKey of (1S,4R,7R,11S)-10-benzyl-6,6-dimethyl-11-phenylmethoxy-2,5,9-trioxa-10-azatricyclo[5.3.1.04,11]undecane?
The InChIKey is QMFZMURXUNNXBM-JFYQVNSESA-N. The full InChI is InChI=1S/C23H27NO4/c1-22(2)19-15-27-24(13-17-9-5-3-6-10-17)21-23(19,20(28-22)16-25-21)26-14-18-11-7-4-8-12-18/h3-12,19-21H,13-16H2,1-2H3/t19-,20-,21+,23+/m1/s1.
What are the key properties of (1S,4R,7R,11S)-10-benzyl-6,6-dimethyl-11-phenylmethoxy-2,5,9-trioxa-10-azatricyclo[5.3.1.04,11]undecane?
(1S,4R,7R,11S)-10-benzyl-6,6-dimethyl-11-phenylmethoxy-2,5,9-trioxa-10-azatricyclo[5.3.1.04,11]undecane has a molecular weight of 381.47 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,7R,11S)-10-benzyl-6,6-dimethyl-11-phenylmethoxy-2,5,9-trioxa-10-azatricyclo[5.3.1.04,11]undecane is sourced from PubChem (CID 102033886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).