(1R,2R,9R)-7-benzyl-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-14-one

C18H24NO3+ — CID 11485850

IUPAC(1R,2R,9R)-7-benzyl-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-14-one
SMILESO=C1OCCC[C@H]2O[N+]3(Cc4ccccc4)CCCC[C@@H]3[C@@H]12
InChIInChI=1S/C18H24NO3/c20-18-17-15-9-4-5-11-19(15,13-14-7-2-1-3-8-14)22-16(17)10-6-12-21-18/h1-3,7-8,15-17H,4-6,9-13H2/q+1/t15-,16-,17-,19?/m1/s1
InChIKeyPHPAUWBHIIYXMH-YIVKDGLNSA-N
MW302.39 g/mol
LogP2.82
Rot. Bonds2

About (1R,2R,9R)-7-benzyl-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-14-one

(1R,2R,9R)-7-benzyl-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-14-one (PubChem CID 11485850) has the molecular formula C18H24NO3+ and a molecular weight of 302.39 g/mol. Its IUPAC name is (1R,2R,9R)-7-benzyl-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-14-one.

Molecular Properties

Compound Name(1R,2R,9R)-7-benzyl-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-14-one
PubChem CID11485850
Molecular FormulaC18H24NO3+
Molecular Weight302.39 g/mol
Exact Mass302.18
IUPAC Name(1R,2R,9R)-7-benzyl-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-14-one
SMILESO=C1OCCC[C@H]2O[N+]3(Cc4ccccc4)CCCC[C@@H]3[C@@H]12
InChIInChI=1S/C18H24NO3/c20-18-17-15-9-4-5-11-19(15,13-14-7-2-1-3-8-14)22-16(17)10-6-12-21-18/h1-3,7-8,15-17H,4-6,9-13H2/q+1/t15-,16-,17-,19?/m1/s1
InChIKeyPHPAUWBHIIYXMH-YIVKDGLNSA-N
XLogP2.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.39
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (1R,2R,9R)-7-benzyl-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-14-one with MolForge

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Launch Full Analysis

Related Compounds

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ethyl (3R,4S)-2-benzyl-3-phenyl-1,2-oxazolidine-4-carboxylate
CID 11056031
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(3S)-3-[(2R)-1-benzylpiperidin-2-yl]oxepan-2-one
CID 11437678
diethyl 3,5,6,10b-tetrahydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate
CID 162399831
diethyl (5S,10bS)-5-propan-2-yl-3,5,6,10b-tetrahydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate
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diethyl (2S,10bS)-2-ethyl-3,5,6,10b-tetrahydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate
CID 162399834
ethyl (1R,2R,10bR)-2-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-2-fluoro-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate
CID 11476458
ethyl (1R,2R,10bS)-2-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-2-fluoro-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate
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(3S,3aR,7S,7aR)-1,7-dibenzyl-7-fluoro-3-methyl-3,3a,6,7a-tetrahydropyrano[4,3-c][1,2]oxazol-4-one
CID 15199278
(3R,3aS,7S,7aS)-1,7-dibenzyl-7-fluoro-3-methyl-3,3a,6,7a-tetrahydropyrano[4,3-c][1,2]oxazol-4-one
CID 15199279

Frequently Asked Questions

What is the IUPAC name of (1R,2R,9R)-7-benzyl-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-14-one?
The IUPAC name of (1R,2R,9R)-7-benzyl-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-14-one (CID 11485850) is (1R,2R,9R)-7-benzyl-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-14-one.
What is the SMILES notation for (1R,2R,9R)-7-benzyl-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-14-one?
The canonical SMILES for (1R,2R,9R)-7-benzyl-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-14-one is O=C1OCCC[C@H]2O[N+]3(Cc4ccccc4)CCCC[C@@H]3[C@@H]12.
What is the InChIKey of (1R,2R,9R)-7-benzyl-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-14-one?
The InChIKey is PHPAUWBHIIYXMH-YIVKDGLNSA-N. The full InChI is InChI=1S/C18H24NO3/c20-18-17-15-9-4-5-11-19(15,13-14-7-2-1-3-8-14)22-16(17)10-6-12-21-18/h1-3,7-8,15-17H,4-6,9-13H2/q+1/t15-,16-,17-,19?/m1/s1.
What are the key properties of (1R,2R,9R)-7-benzyl-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-14-one?
(1R,2R,9R)-7-benzyl-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-14-one has a molecular weight of 302.39 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,9R)-7-benzyl-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-14-one is sourced from PubChem (CID 11485850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).