(1S,8S,9R,10S)-11-benzyl-4,4-dimethyl-9-phenylmethoxy-10-(phenylmethoxymethyl)-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane

C31H35NO5 — CID 135009090

IUPAC(1S,8S,9R,10S)-11-benzyl-4,4-dimethyl-9-phenylmethoxy-10-(phenylmethoxymethyl)-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane
SMILESCC1(C)OC2O[C@@H]3[C@H](OCc4ccccc4)[C@H](COCc4ccccc4)N(Cc4ccccc4)[C@@H]3C2O1
InChIInChI=1S/C31H35NO5/c1-31(2)36-29-26-28(35-30(29)37-31)27(34-20-24-16-10-5-11-17-24)25(21-33-19-23-14-8-4-9-15-23)32(26)18-22-12-6-3-7-13-22/h3-17,25-30H,18-21H2,1-2H3/t25-,26-,27+,28-,29?,30?/m0/s1
InChIKeyMVDQBGNMGVZTMI-UBUOHEGQSA-N
MW501.62 g/mol
LogP4.92
Rot. Bonds9

About (1S,8S,9R,10S)-11-benzyl-4,4-dimethyl-9-phenylmethoxy-10-(phenylmethoxymethyl)-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane

(1S,8S,9R,10S)-11-benzyl-4,4-dimethyl-9-phenylmethoxy-10-(phenylmethoxymethyl)-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane (PubChem CID 135009090) has the molecular formula C31H35NO5 and a molecular weight of 501.62 g/mol. Its IUPAC name is (1S,8S,9R,10S)-11-benzyl-4,4-dimethyl-9-phenylmethoxy-10-(phenylmethoxymethyl)-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane.

Molecular Properties

Compound Name(1S,8S,9R,10S)-11-benzyl-4,4-dimethyl-9-phenylmethoxy-10-(phenylmethoxymethyl)-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane
PubChem CID135009090
Molecular FormulaC31H35NO5
Molecular Weight501.62 g/mol
Exact Mass501.25
IUPAC Name(1S,8S,9R,10S)-11-benzyl-4,4-dimethyl-9-phenylmethoxy-10-(phenylmethoxymethyl)-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane
SMILESCC1(C)OC2O[C@@H]3[C@H](OCc4ccccc4)[C@H](COCc4ccccc4)N(Cc4ccccc4)[C@@H]3C2O1
InChIInChI=1S/C31H35NO5/c1-31(2)36-29-26-28(35-30(29)37-31)27(34-20-24-16-10-5-11-17-24)25(21-33-19-23-14-8-4-9-15-23)32(26)18-22-12-6-3-7-13-22/h3-17,25-30H,18-21H2,1-2H3/t25-,26-,27+,28-,29?,30?/m0/s1
InChIKeyMVDQBGNMGVZTMI-UBUOHEGQSA-N
XLogP4.92
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.62
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,8S,9R,10S)-11-benzyl-4,4-dimethyl-9-phenylmethoxy-10-(phenylmethoxymethyl)-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane with MolForge

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Related Compounds

(1S,2R)-N-benzyl-1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypent-4-en-2-amine
CID 11420263
(3aS,4R,6R,6aR)-5-benzyl-4-[(1S)-1-(methoxymethoxy)but-3-enyl]-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 15384305
(3S)-3-[(3aS,4R,6R,6aR)-5-benzyl-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-3-(methoxymethoxy)propan-1-ol
CID 15384306
(3S)-2-benzyl-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxy-3,6-dihydrooxazine
CID 25209237
(3aR,6R,6aR)-1'-benzyl-2,2-dimethyl-6-phenylmethoxyspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,3'-azetidine]
CID 102183814
(2S,4R,6S)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-6-phenyl-7-oxa-1-azabicyclo[2.2.1]heptane
CID 102454936
Cyclopentaisooxazole
CID 122399606
(3aS,6R,7R,8S,8aS)-1-benzyl-3a-methoxy-6,7,8-tris(phenylmethoxy)-3,5,6,7,8,8a-hexahydro-2H-oxepino[3,2-b]pyrrole
CID 134843174
(3aR,6R,7S,8S,8aR)-1-benzyl-3a-methoxy-6,7,8-tris(phenylmethoxy)-3,5,6,7,8,8a-hexahydro-2H-oxepino[3,2-b]pyrrole
CID 134843427
(2'S,3aR,5R,6R,6aR)-1'-benzyl-2,2,2'-trimethyl-6-phenylmethoxyspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,3'-azetidine]
CID 134845130
(5S,6'R)-7-benzyl-2',2'-dimethyl-6'-phenylmethoxyspiro[3,8-dioxa-7-azabicyclo[4.2.1]nonane-5,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]
CID 134845332
3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-4-nitro-5-phenyl-1,2-oxazolidine
CID 134923903

Frequently Asked Questions

What is the IUPAC name of (1S,8S,9R,10S)-11-benzyl-4,4-dimethyl-9-phenylmethoxy-10-(phenylmethoxymethyl)-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane?
The IUPAC name of (1S,8S,9R,10S)-11-benzyl-4,4-dimethyl-9-phenylmethoxy-10-(phenylmethoxymethyl)-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane (CID 135009090) is (1S,8S,9R,10S)-11-benzyl-4,4-dimethyl-9-phenylmethoxy-10-(phenylmethoxymethyl)-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane.
What is the SMILES notation for (1S,8S,9R,10S)-11-benzyl-4,4-dimethyl-9-phenylmethoxy-10-(phenylmethoxymethyl)-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane?
The canonical SMILES for (1S,8S,9R,10S)-11-benzyl-4,4-dimethyl-9-phenylmethoxy-10-(phenylmethoxymethyl)-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane is CC1(C)OC2O[C@@H]3[C@H](OCc4ccccc4)[C@H](COCc4ccccc4)N(Cc4ccccc4)[C@@H]3C2O1.
What is the InChIKey of (1S,8S,9R,10S)-11-benzyl-4,4-dimethyl-9-phenylmethoxy-10-(phenylmethoxymethyl)-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane?
The InChIKey is MVDQBGNMGVZTMI-UBUOHEGQSA-N. The full InChI is InChI=1S/C31H35NO5/c1-31(2)36-29-26-28(35-30(29)37-31)27(34-20-24-16-10-5-11-17-24)25(21-33-19-23-14-8-4-9-15-23)32(26)18-22-12-6-3-7-13-22/h3-17,25-30H,18-21H2,1-2H3/t25-,26-,27+,28-,29?,30?/m0/s1.
What are the key properties of (1S,8S,9R,10S)-11-benzyl-4,4-dimethyl-9-phenylmethoxy-10-(phenylmethoxymethyl)-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane?
(1S,8S,9R,10S)-11-benzyl-4,4-dimethyl-9-phenylmethoxy-10-(phenylmethoxymethyl)-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane has a molecular weight of 501.62 g/mol, XLogP of 4.92, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S,9R,10S)-11-benzyl-4,4-dimethyl-9-phenylmethoxy-10-(phenylmethoxymethyl)-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane is sourced from PubChem (CID 135009090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).