(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

C22H33NO4 — CID 25209656

IUPAC(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
SMILESCC(C)(C)CCO[C@]12[C@@H]3OC[C@H]1OC(C)(C)[C@H]2CON3Cc1ccccc1
InChIInChI=1S/C22H33NO4/c1-20(2,3)11-12-25-22-17-14-26-23(13-16-9-7-6-8-10-16)19(22)24-15-18(22)27-21(17,4)5/h6-10,17-19H,11-15H2,1-5H3/t17-,18-,19+,22+/m1/s1
InChIKeyGMSFIYWTHLKXDA-IWQHBPENSA-N
MW375.51 g/mol
LogP3.78
Rot. Bonds5

About (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

(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 (PubChem CID 25209656) has the molecular formula C22H33NO4 and a molecular weight of 375.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID25209656
Molecular FormulaC22H33NO4
Molecular Weight375.51 g/mol
Exact Mass375.24
IUPAC Name(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
SMILESCC(C)(C)CCO[C@]12[C@@H]3OC[C@H]1OC(C)(C)[C@H]2CON3Cc1ccccc1
InChIInChI=1S/C22H33NO4/c1-20(2,3)11-12-25-22-17-14-26-23(13-16-9-7-6-8-10-16)19(22)24-15-18(22)27-21(17,4)5/h6-10,17-19H,11-15H2,1-5H3/t17-,18-,19+,22+/m1/s1
InChIKeyGMSFIYWTHLKXDA-IWQHBPENSA-N
XLogP3.78
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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-6,6-dimethyl-11-phenylmethoxy-2,5,9-trioxa-10-azatricyclo[5.3.1.04,11]undecane
CID 102033886
(3'aR,4S,7'aR)-1'-benzyl-2,2-dimethylspiro[1,3-dioxolane-4,4'-3a,5,7,7a-tetrahydro-3H-pyrano[3,4-c][1,2]oxazole]
CID 10086426
(3'aR,4R,7'aR)-1'-benzyl-2,2-dimethylspiro[1,3-dioxolane-4,4'-3a,5,7,7a-tetrahydro-3H-pyrano[3,4-c][1,2]oxazole]
CID 10267090
(1S,4R,7R,11S)-10-benzyl-11-methoxy-6,6-dimethyl-2,5,9-trioxa-10-azatricyclo[5.3.1.04,11]undecane
CID 16037348
(3'aS,7'aS)-1'-benzyl-2,2-dimethylspiro[1,3-dioxolane-4,4'-3a,5,7,7a-tetrahydro-3H-pyrano[3,4-c][1,2]oxazole]
CID 100995631
(3'aR,7'aR)-1'-benzyl-2,2-dimethylspiro[1,3-dioxolane-4,4'-3a,5,7,7a-tetrahydro-3H-pyrano[3,4-c][1,2]oxazole]
CID 100995632
(1R,2S,6R,9R,12R)-15-benzyl-4,4-dimethyl-3,5,8,10,14-pentaoxa-15-azatetracyclo[7.6.0.01,12.02,6]pentadecane
CID 122399610
(1S,2R,6S,9S,12S)-15-benzyl-4,4-dimethyl-3,5,8,10,14-pentaoxa-15-azatetracyclo[7.6.0.01,12.02,6]pentadecane
CID 139094058

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)CCO[C@]12[C@@H]3OC[C@H]1OC(C)(C)[C@H]2CON3Cc1ccccc1.
What is the InChIKey of (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?
The InChIKey is GMSFIYWTHLKXDA-IWQHBPENSA-N. The full InChI is InChI=1S/C22H33NO4/c1-20(2,3)11-12-25-22-17-14-26-23(13-16-9-7-6-8-10-16)19(22)24-15-18(22)27-21(17,4)5/h6-10,17-19H,11-15H2,1-5H3/t17-,18-,19+,22+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 375.51 g/mol, XLogP of 3.78, 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-11-(3,3-dimethylbutoxy)-6,6-dimethyl-2,5,9-trioxa-10-azatricyclo[5.3.1.04,11]undecane is sourced from PubChem (CID 25209656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).