(1S,2S,4R,8R,9S,12R)-13-benzyl-6,6-dimethyl-3,5,7,10,14-pentaoxa-13-azatetracyclo[10.2.1.02,9.04,8]pentadecane

C18H23NO5 — CID 23583041

IUPAC(1S,2S,4R,8R,9S,12R)-13-benzyl-6,6-dimethyl-3,5,7,10,14-pentaoxa-13-azatetracyclo[10.2.1.02,9.04,8]pentadecane
SMILESCC1(C)O[C@H]2O[C@H]3[C@H](OC[C@H]4C[C@@H]3ON4Cc3ccccc3)[C@H]2O1
InChIInChI=1S/C18H23NO5/c1-18(2)22-16-15-14(21-17(16)23-18)13-8-12(10-20-15)19(24-13)9-11-6-4-3-5-7-11/h3-7,12-17H,8-10H2,1-2H3/t12-,13+,14-,15+,16-,17-/m1/s1
InChIKeyKSIZMXAKSDHRTB-PHPOFCCKSA-N
MW333.38 g/mol
LogP1.84
Rot. Bonds2

About (1S,2S,4R,8R,9S,12R)-13-benzyl-6,6-dimethyl-3,5,7,10,14-pentaoxa-13-azatetracyclo[10.2.1.02,9.04,8]pentadecane

(1S,2S,4R,8R,9S,12R)-13-benzyl-6,6-dimethyl-3,5,7,10,14-pentaoxa-13-azatetracyclo[10.2.1.02,9.04,8]pentadecane (PubChem CID 23583041) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is (1S,2S,4R,8R,9S,12R)-13-benzyl-6,6-dimethyl-3,5,7,10,14-pentaoxa-13-azatetracyclo[10.2.1.02,9.04,8]pentadecane.

Molecular Properties

Compound Name(1S,2S,4R,8R,9S,12R)-13-benzyl-6,6-dimethyl-3,5,7,10,14-pentaoxa-13-azatetracyclo[10.2.1.02,9.04,8]pentadecane
PubChem CID23583041
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name(1S,2S,4R,8R,9S,12R)-13-benzyl-6,6-dimethyl-3,5,7,10,14-pentaoxa-13-azatetracyclo[10.2.1.02,9.04,8]pentadecane
SMILESCC1(C)O[C@H]2O[C@H]3[C@H](OC[C@H]4C[C@@H]3ON4Cc3ccccc3)[C@H]2O1
InChIInChI=1S/C18H23NO5/c1-18(2)22-16-15-14(21-17(16)23-18)13-8-12(10-20-15)19(24-13)9-11-6-4-3-5-7-11/h3-7,12-17H,8-10H2,1-2H3/t12-,13+,14-,15+,16-,17-/m1/s1
InChIKeyKSIZMXAKSDHRTB-PHPOFCCKSA-N
XLogP1.84
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 ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,2S,4R,8R,9S,12R)-13-benzyl-6,6-dimethyl-3,5,7,10,14-pentaoxa-13-azatetracyclo[10.2.1.02,9.04,8]pentadecane with MolForge

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Related Compounds

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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
[(2R,3R)-2,3-diacetyloxy-3-[(1S,4S,5R,6R)-5-acetyloxy-7-benzyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]propyl] acetate
CID 383843
(2R,6R,8S,9R)-11-benzyl-9-fluoro-4,4-dimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane
CID 70308382
11-Benzyl-9-fluoro-4,4-dimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane
CID 77817469
(1S,2R,6R,8S,9R)-11-benzyl-9-fluoro-4,4-dimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane
CID 143593798
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
(4R,8R,9S)-6,6-dimethyl-14-phenyl-3,5,7,10,13-pentaoxa-14-azatetracyclo[10.2.1.02,9.04,8]pentadecane
CID 101390168
(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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,8R,9S,12R)-13-benzyl-6,6-dimethyl-3,5,7,10,14-pentaoxa-13-azatetracyclo[10.2.1.02,9.04,8]pentadecane?
The IUPAC name of (1S,2S,4R,8R,9S,12R)-13-benzyl-6,6-dimethyl-3,5,7,10,14-pentaoxa-13-azatetracyclo[10.2.1.02,9.04,8]pentadecane (CID 23583041) is (1S,2S,4R,8R,9S,12R)-13-benzyl-6,6-dimethyl-3,5,7,10,14-pentaoxa-13-azatetracyclo[10.2.1.02,9.04,8]pentadecane.
What is the SMILES notation for (1S,2S,4R,8R,9S,12R)-13-benzyl-6,6-dimethyl-3,5,7,10,14-pentaoxa-13-azatetracyclo[10.2.1.02,9.04,8]pentadecane?
The canonical SMILES for (1S,2S,4R,8R,9S,12R)-13-benzyl-6,6-dimethyl-3,5,7,10,14-pentaoxa-13-azatetracyclo[10.2.1.02,9.04,8]pentadecane is CC1(C)O[C@H]2O[C@H]3[C@H](OC[C@H]4C[C@@H]3ON4Cc3ccccc3)[C@H]2O1.
What is the InChIKey of (1S,2S,4R,8R,9S,12R)-13-benzyl-6,6-dimethyl-3,5,7,10,14-pentaoxa-13-azatetracyclo[10.2.1.02,9.04,8]pentadecane?
The InChIKey is KSIZMXAKSDHRTB-PHPOFCCKSA-N. The full InChI is InChI=1S/C18H23NO5/c1-18(2)22-16-15-14(21-17(16)23-18)13-8-12(10-20-15)19(24-13)9-11-6-4-3-5-7-11/h3-7,12-17H,8-10H2,1-2H3/t12-,13+,14-,15+,16-,17-/m1/s1.
What are the key properties of (1S,2S,4R,8R,9S,12R)-13-benzyl-6,6-dimethyl-3,5,7,10,14-pentaoxa-13-azatetracyclo[10.2.1.02,9.04,8]pentadecane?
(1S,2S,4R,8R,9S,12R)-13-benzyl-6,6-dimethyl-3,5,7,10,14-pentaoxa-13-azatetracyclo[10.2.1.02,9.04,8]pentadecane has a molecular weight of 333.38 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,8R,9S,12R)-13-benzyl-6,6-dimethyl-3,5,7,10,14-pentaoxa-13-azatetracyclo[10.2.1.02,9.04,8]pentadecane is sourced from PubChem (CID 23583041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).