(1R,2R,6R,9R,10R,14R)-5-benzyl-12,12-dimethyl-4,8,11,13,15-pentaoxa-5-azatetracyclo[7.6.0.02,6.010,14]pentadecane

C18H23NO5 — CID 23583042

IUPAC(1R,2R,6R,9R,10R,14R)-5-benzyl-12,12-dimethyl-4,8,11,13,15-pentaoxa-5-azatetracyclo[7.6.0.02,6.010,14]pentadecane
SMILESCC1(C)O[C@H]2O[C@@H]3[C@H]4CON(Cc5ccccc5)[C@H]4CO[C@H]3[C@H]2O1
InChIInChI=1S/C18H23NO5/c1-18(2)23-16-15-14(22-17(16)24-18)12-9-21-19(13(12)10-20-15)8-11-6-4-3-5-7-11/h3-7,12-17H,8-10H2,1-2H3/t12-,13-,14+,15+,16+,17+/m0/s1
InChIKeyPPHIKFZJGUXOJP-ZDGDKENJSA-N
MW333.38 g/mol
LogP1.69
Rot. Bonds2

About (1R,2R,6R,9R,10R,14R)-5-benzyl-12,12-dimethyl-4,8,11,13,15-pentaoxa-5-azatetracyclo[7.6.0.02,6.010,14]pentadecane

(1R,2R,6R,9R,10R,14R)-5-benzyl-12,12-dimethyl-4,8,11,13,15-pentaoxa-5-azatetracyclo[7.6.0.02,6.010,14]pentadecane (PubChem CID 23583042) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is (1R,2R,6R,9R,10R,14R)-5-benzyl-12,12-dimethyl-4,8,11,13,15-pentaoxa-5-azatetracyclo[7.6.0.02,6.010,14]pentadecane.

Molecular Properties

Compound Name(1R,2R,6R,9R,10R,14R)-5-benzyl-12,12-dimethyl-4,8,11,13,15-pentaoxa-5-azatetracyclo[7.6.0.02,6.010,14]pentadecane
PubChem CID23583042
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name(1R,2R,6R,9R,10R,14R)-5-benzyl-12,12-dimethyl-4,8,11,13,15-pentaoxa-5-azatetracyclo[7.6.0.02,6.010,14]pentadecane
SMILESCC1(C)O[C@H]2O[C@@H]3[C@H]4CON(Cc5ccccc5)[C@H]4CO[C@H]3[C@H]2O1
InChIInChI=1S/C18H23NO5/c1-18(2)23-16-15-14(22-17(16)24-18)12-9-21-19(13(12)10-20-15)8-11-6-4-3-5-7-11/h3-7,12-17H,8-10H2,1-2H3/t12-,13-,14+,15+,16+,17+/m0/s1
InChIKeyPPHIKFZJGUXOJP-ZDGDKENJSA-N
XLogP1.69
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,2R,6R,9R,10R,14R)-5-benzyl-12,12-dimethyl-4,8,11,13,15-pentaoxa-5-azatetracyclo[7.6.0.02,6.010,14]pentadecane with MolForge

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Related Compounds

(3aS,4R,6aR)-5-benzyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 134969947
(3R,5S)-2-[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(iodomethyl)-3-phenyl-1,2-oxazolidine
CID 376318
N-Benzyl-1-(hydroxyamino)-2:3;4:5-di-O-isopropylidene-alpha-D-mannofuranose
CID 10618829
(3R,3aR,6aS)-2-[(1R)-1-phenylethyl]-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 10861032
(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-methoxy-3,6-dihydrooxazine
CID 11418299
[(3R,5S)-2-benzyl-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-5-yl]-trimethylsilane
CID 11419876
(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,6R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-phenyl-7-oxa-1-azabicyclo[2.2.1]heptane
CID 16680957
(3S,5R)-1-benzyl-5-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]pyrrolidin-3-ol
CID 16752966
methyl (3R,5R)-2-benzyl-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidine-5-carboxylate
CID 101384313
(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
(2R,4S,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-phenyl-7-oxa-1-azabicyclo[2.2.1]heptane
CID 102326896

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,9R,10R,14R)-5-benzyl-12,12-dimethyl-4,8,11,13,15-pentaoxa-5-azatetracyclo[7.6.0.02,6.010,14]pentadecane?
The IUPAC name of (1R,2R,6R,9R,10R,14R)-5-benzyl-12,12-dimethyl-4,8,11,13,15-pentaoxa-5-azatetracyclo[7.6.0.02,6.010,14]pentadecane (CID 23583042) is (1R,2R,6R,9R,10R,14R)-5-benzyl-12,12-dimethyl-4,8,11,13,15-pentaoxa-5-azatetracyclo[7.6.0.02,6.010,14]pentadecane.
What is the SMILES notation for (1R,2R,6R,9R,10R,14R)-5-benzyl-12,12-dimethyl-4,8,11,13,15-pentaoxa-5-azatetracyclo[7.6.0.02,6.010,14]pentadecane?
The canonical SMILES for (1R,2R,6R,9R,10R,14R)-5-benzyl-12,12-dimethyl-4,8,11,13,15-pentaoxa-5-azatetracyclo[7.6.0.02,6.010,14]pentadecane is CC1(C)O[C@H]2O[C@@H]3[C@H]4CON(Cc5ccccc5)[C@H]4CO[C@H]3[C@H]2O1.
What is the InChIKey of (1R,2R,6R,9R,10R,14R)-5-benzyl-12,12-dimethyl-4,8,11,13,15-pentaoxa-5-azatetracyclo[7.6.0.02,6.010,14]pentadecane?
The InChIKey is PPHIKFZJGUXOJP-ZDGDKENJSA-N. The full InChI is InChI=1S/C18H23NO5/c1-18(2)23-16-15-14(22-17(16)24-18)12-9-21-19(13(12)10-20-15)8-11-6-4-3-5-7-11/h3-7,12-17H,8-10H2,1-2H3/t12-,13-,14+,15+,16+,17+/m0/s1.
What are the key properties of (1R,2R,6R,9R,10R,14R)-5-benzyl-12,12-dimethyl-4,8,11,13,15-pentaoxa-5-azatetracyclo[7.6.0.02,6.010,14]pentadecane?
(1R,2R,6R,9R,10R,14R)-5-benzyl-12,12-dimethyl-4,8,11,13,15-pentaoxa-5-azatetracyclo[7.6.0.02,6.010,14]pentadecane has a molecular weight of 333.38 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,9R,10R,14R)-5-benzyl-12,12-dimethyl-4,8,11,13,15-pentaoxa-5-azatetracyclo[7.6.0.02,6.010,14]pentadecane is sourced from PubChem (CID 23583042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).