(1S,2S,6S,8S,9R,13R)-3-benzyl-11,11-dimethyl-4,10,12,14-tetraoxa-3-azatetracyclo[6.6.0.02,6.09,13]tetradecane

C18H23NO4 — CID 101423138

IUPAC(1S,2S,6S,8S,9R,13R)-3-benzyl-11,11-dimethyl-4,10,12,14-tetraoxa-3-azatetracyclo[6.6.0.02,6.09,13]tetradecane
SMILESCC1(C)O[C@H]2O[C@H]3[C@H](C[C@@H]4CON(Cc5ccccc5)[C@@H]43)[C@H]2O1
InChIInChI=1S/C18H23NO4/c1-18(2)22-16-13-8-12-10-20-19(9-11-6-4-3-5-7-11)14(12)15(13)21-17(16)23-18/h3-7,12-17H,8-10H2,1-2H3/t12-,13+,14+,15+,16-,17-/m1/s1
InChIKeyPXJVNENSLICLNE-UTQGOSHXSA-N
MW317.38 g/mol
LogP2.31
Rot. Bonds2

About (1S,2S,6S,8S,9R,13R)-3-benzyl-11,11-dimethyl-4,10,12,14-tetraoxa-3-azatetracyclo[6.6.0.02,6.09,13]tetradecane

(1S,2S,6S,8S,9R,13R)-3-benzyl-11,11-dimethyl-4,10,12,14-tetraoxa-3-azatetracyclo[6.6.0.02,6.09,13]tetradecane (PubChem CID 101423138) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is (1S,2S,6S,8S,9R,13R)-3-benzyl-11,11-dimethyl-4,10,12,14-tetraoxa-3-azatetracyclo[6.6.0.02,6.09,13]tetradecane.

Molecular Properties

Compound Name(1S,2S,6S,8S,9R,13R)-3-benzyl-11,11-dimethyl-4,10,12,14-tetraoxa-3-azatetracyclo[6.6.0.02,6.09,13]tetradecane
PubChem CID101423138
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name(1S,2S,6S,8S,9R,13R)-3-benzyl-11,11-dimethyl-4,10,12,14-tetraoxa-3-azatetracyclo[6.6.0.02,6.09,13]tetradecane
SMILESCC1(C)O[C@H]2O[C@H]3[C@H](C[C@@H]4CON(Cc5ccccc5)[C@@H]43)[C@H]2O1
InChIInChI=1S/C18H23NO4/c1-18(2)22-16-13-8-12-10-20-19(9-11-6-4-3-5-7-11)14(12)15(13)21-17(16)23-18/h3-7,12-17H,8-10H2,1-2H3/t12-,13+,14+,15+,16-,17-/m1/s1
InChIKeyPXJVNENSLICLNE-UTQGOSHXSA-N
XLogP2.31
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,2S,6S,8S,9R,13R)-3-benzyl-11,11-dimethyl-4,10,12,14-tetraoxa-3-azatetracyclo[6.6.0.02,6.09,13]tetradecane 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

(3R,3aR,6aS)-2-benzyl-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-3a,6a-dihydro-3H-[1,3]dioxolo[4,5-d][1,2]oxazol-5-one
CID 15297831
(2R,4S,6S)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-phenyl-7-oxa-1-azabicyclo[2.2.1]heptane
CID 102454934
(2S,4R,6R)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-phenyl-7-oxa-1-azabicyclo[2.2.1]heptane
CID 102454935
Furodioxazocin
CID 122399609
CID 134973998
CID 134973998
(1R,2S,4S,8S,9R,12S)-14-benzyl-6,6-dimethyl-3,5,7,10,13-pentaoxa-14-azatetracyclo[10.2.1.02,9.04,8]pentadecane
CID 139090985
Oxazocinyl acetate
CID 139094060
(1R,2S,6S,7R,8S)-3-benzyl-10,10-dimethyl-4,9,11-trioxa-3-azatricyclo[6.3.0.02,6]undecan-7-ol
CID 139206218
(1S,2S,6R,7S,8S)-9-benzyl-4,4-dimethyl-3,5,10-trioxa-9-azatricyclo[6.3.0.02,6]undecan-7-ol
CID 139206299
(1R,2R,4R,8R,9S,12R)-14-benzyl-6,6-dimethyl-3,5,7,13-tetraoxa-14-azatetracyclo[10.2.1.02,9.04,8]pentadecan-9-ol
CID 11002528
(3R,3aS,6aR)-1-benzyl-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazole
CID 14660736
(1R,2S,6S,8R,9R,13R)-3-benzyl-11,11-dimethyl-4,10,12,14-tetraoxa-3-azatetracyclo[6.6.0.02,6.09,13]tetradecan-8-ol
CID 101934718

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,8S,9R,13R)-3-benzyl-11,11-dimethyl-4,10,12,14-tetraoxa-3-azatetracyclo[6.6.0.02,6.09,13]tetradecane?
The IUPAC name of (1S,2S,6S,8S,9R,13R)-3-benzyl-11,11-dimethyl-4,10,12,14-tetraoxa-3-azatetracyclo[6.6.0.02,6.09,13]tetradecane (CID 101423138) is (1S,2S,6S,8S,9R,13R)-3-benzyl-11,11-dimethyl-4,10,12,14-tetraoxa-3-azatetracyclo[6.6.0.02,6.09,13]tetradecane.
What is the SMILES notation for (1S,2S,6S,8S,9R,13R)-3-benzyl-11,11-dimethyl-4,10,12,14-tetraoxa-3-azatetracyclo[6.6.0.02,6.09,13]tetradecane?
The canonical SMILES for (1S,2S,6S,8S,9R,13R)-3-benzyl-11,11-dimethyl-4,10,12,14-tetraoxa-3-azatetracyclo[6.6.0.02,6.09,13]tetradecane is CC1(C)O[C@H]2O[C@H]3[C@H](C[C@@H]4CON(Cc5ccccc5)[C@@H]43)[C@H]2O1.
What is the InChIKey of (1S,2S,6S,8S,9R,13R)-3-benzyl-11,11-dimethyl-4,10,12,14-tetraoxa-3-azatetracyclo[6.6.0.02,6.09,13]tetradecane?
The InChIKey is PXJVNENSLICLNE-UTQGOSHXSA-N. The full InChI is InChI=1S/C18H23NO4/c1-18(2)22-16-13-8-12-10-20-19(9-11-6-4-3-5-7-11)14(12)15(13)21-17(16)23-18/h3-7,12-17H,8-10H2,1-2H3/t12-,13+,14+,15+,16-,17-/m1/s1.
What are the key properties of (1S,2S,6S,8S,9R,13R)-3-benzyl-11,11-dimethyl-4,10,12,14-tetraoxa-3-azatetracyclo[6.6.0.02,6.09,13]tetradecane?
(1S,2S,6S,8S,9R,13R)-3-benzyl-11,11-dimethyl-4,10,12,14-tetraoxa-3-azatetracyclo[6.6.0.02,6.09,13]tetradecane has a molecular weight of 317.38 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,8S,9R,13R)-3-benzyl-11,11-dimethyl-4,10,12,14-tetraoxa-3-azatetracyclo[6.6.0.02,6.09,13]tetradecane is sourced from PubChem (CID 101423138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).