(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

C18H23NO5 — CID 139094058

IUPAC(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
SMILESCC1(C)O[C@H]2CO[C@@H]3OC[C@H]4CON(Cc5ccccc5)[C@]43[C@H]2O1
InChIInChI=1S/C18H23NO5/c1-17(2)23-14-11-21-16-18(15(14)24-17)13(9-20-16)10-22-19(18)8-12-6-4-3-5-7-12/h3-7,13-16H,8-11H2,1-2H3/t13-,14-,15-,16-,18-/m0/s1
InChIKeyDBDQBFJLQZKTJX-DNCCFGNJSA-N
MW333.38 g/mol
LogP1.70
Rot. Bonds2

About (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

(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 (PubChem CID 139094058) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139094058
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name(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
SMILESCC1(C)O[C@H]2CO[C@@H]3OC[C@H]4CON(Cc5ccccc5)[C@]43[C@H]2O1
InChIInChI=1S/C18H23NO5/c1-17(2)23-14-11-21-16-18(15(14)24-17)13(9-20-16)10-22-19(18)8-12-6-4-3-5-7-12/h3-7,13-16H,8-11H2,1-2H3/t13-,14-,15-,16-,18-/m0/s1
InChIKeyDBDQBFJLQZKTJX-DNCCFGNJSA-N
XLogP1.70
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 ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 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

alpha-D-Glucofuranose, 1,2:5,6-bis-O-(1-methylethylidene)-3-O-(2-(bis(phenylmethyl)amino)ethyl)-
CID 3051365
(1S,4S,7R,8R)-9-benzyl-7-methoxy-2,2-dimethyl-3,6,10-trioxa-9-azatricyclo[5.4.0.04,8]undecane
CID 102033887
(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
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
[(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,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
N-[(3aS,4S,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-benzylhydroxylamine
CID 134851521
N-[(3aS,4R,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-benzylhydroxylamine
CID 134926009

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)O[C@H]2CO[C@@H]3OC[C@H]4CON(Cc5ccccc5)[C@]43[C@H]2O1.
What is the InChIKey of (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?
The InChIKey is DBDQBFJLQZKTJX-DNCCFGNJSA-N. The full InChI is InChI=1S/C18H23NO5/c1-17(2)23-14-11-21-16-18(15(14)24-17)13(9-20-16)10-22-19(18)8-12-6-4-3-5-7-12/h3-7,13-16H,8-11H2,1-2H3/t13-,14-,15-,16-,18-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 333.38 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139094058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).