2-[(1R,2R,7S,9S)-8-methyl-4,12-diphenyl-3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecan-8-yl]ethanol

C23H28NO5+ — CID 10324544

IUPAC2-[(1R,2R,7S,9S)-8-methyl-4,12-diphenyl-3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecan-8-yl]ethanol
SMILESC[N+]1(CCO)[C@H]2COC(c3ccccc3)O[C@H]2[C@@H]2OC(c3ccccc3)OC[C@@H]21
InChIInChI=1S/C23H28NO5/c1-24(12-13-25)18-14-26-22(16-8-4-2-5-9-16)28-20(18)21-19(24)15-27-23(29-21)17-10-6-3-7-11-17/h2-11,18-23,25H,12-15H2,1H3/q+1/t18-,19-,20+,21+,22?,23?,24?/m0/s1
InChIKeyYVFOWVRLIOQGLC-CVVPBGFWSA-N
MW398.48 g/mol
LogP2.40
Rot. Bonds4

About 2-[(1R,2R,7S,9S)-8-methyl-4,12-diphenyl-3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecan-8-yl]ethanol

2-[(1R,2R,7S,9S)-8-methyl-4,12-diphenyl-3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecan-8-yl]ethanol (PubChem CID 10324544) has the molecular formula C23H28NO5+ and a molecular weight of 398.48 g/mol. Its IUPAC name is 2-[(1R,2R,7S,9S)-8-methyl-4,12-diphenyl-3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecan-8-yl]ethanol.

Molecular Properties

Compound Name2-[(1R,2R,7S,9S)-8-methyl-4,12-diphenyl-3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecan-8-yl]ethanol
PubChem CID10324544
Molecular FormulaC23H28NO5+
Molecular Weight398.48 g/mol
Exact Mass398.20
IUPAC Name2-[(1R,2R,7S,9S)-8-methyl-4,12-diphenyl-3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecan-8-yl]ethanol
SMILESC[N+]1(CCO)[C@H]2COC(c3ccccc3)O[C@H]2[C@@H]2OC(c3ccccc3)OC[C@@H]21
InChIInChI=1S/C23H28NO5/c1-24(12-13-25)18-14-26-22(16-8-4-2-5-9-16)28-20(18)21-19(24)15-27-23(29-21)17-10-6-3-7-11-17/h2-11,18-23,25H,12-15H2,1H3/q+1/t18-,19-,20+,21+,22?,23?,24?/m0/s1
InChIKeyYVFOWVRLIOQGLC-CVVPBGFWSA-N
XLogP2.40
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(1R,2R,7S,9S)-8-methyl-4,12-diphenyl-3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecan-8-yl]ethanol with MolForge

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Related Compounds

1-Piperidineethanol, 2-(2,2-diphenyl-1,3-dioxolan-4-yl)-, alpha-dl-, hydrochloride
CID 199736
8-Indolizinol, octahydro-1,6,7-tris(phenylmethoxy)-, 1S-(1alpha,6beta,7alpha,8beta,8abeta)-
CID 97545952
Indolizine, octahydro-8-methoxy-1,6,7-tris(phenylmethoxy)-, 1S-(1alpha,6beta,7alpha,8beta,8abeta)-
CID 97546065
(1R,2R,7S,9S)-4,12-diphenyl-8-[(E)-3,3,3-trifluoroprop-1-enyl]sulfonyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane
CID 11005566
(2S,3R,4S,5R)-4-[fluoro-[(2S,3R,4S,5R)-3-hydroxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 134883551
(2R,3R,4R)-1-[(2R)-2-[(4R,5R)-2-(2,5-difluorophenyl)-5-hydroxy-1,3-dioxan-4-yl]-2-hydroxyethyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol
CID 176081218
(2R,3R,4R)-1-[(2R)-2-[(4R,5R)-2-(2,3-difluorophenyl)-5-hydroxy-1,3-dioxan-4-yl]-2-hydroxyethyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol
CID 176081219
(2R,3R,4R)-1-[(2R)-2-[(4R,5R)-2-(2,6-difluorophenyl)-5-hydroxy-1,3-dioxan-4-yl]-2-hydroxyethyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol
CID 176081228
(2R,3R,4R)-1-[(2R)-2-[(4R,5R)-2-(3,5-difluorophenyl)-5-hydroxy-1,3-dioxan-4-yl]-2-hydroxyethyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol
CID 176081235
(2R,3R,4R)-1-[(2R)-2-[(4R,5R)-2-(2,4-difluorophenyl)-5-hydroxy-1,3-dioxan-4-yl]-2-hydroxyethyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol
CID 176081242
(2R,3R,4R)-1-[(2R)-2-[(4R,5R)-2-(3,4-difluorophenyl)-5-hydroxy-1,3-dioxan-4-yl]-2-hydroxyethyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol
CID 176081271
(2R,4As,5as,8R,9ar,9br)-perhydro-2,8-diphenyl-2H,5H,8H-bis-[1,3]dioxino[5,4-b:4',5'-d]-pyrrol
CID 556789

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,7S,9S)-8-methyl-4,12-diphenyl-3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecan-8-yl]ethanol?
The IUPAC name of 2-[(1R,2R,7S,9S)-8-methyl-4,12-diphenyl-3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecan-8-yl]ethanol (CID 10324544) is 2-[(1R,2R,7S,9S)-8-methyl-4,12-diphenyl-3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecan-8-yl]ethanol.
What is the SMILES notation for 2-[(1R,2R,7S,9S)-8-methyl-4,12-diphenyl-3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecan-8-yl]ethanol?
The canonical SMILES for 2-[(1R,2R,7S,9S)-8-methyl-4,12-diphenyl-3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecan-8-yl]ethanol is C[N+]1(CCO)[C@H]2COC(c3ccccc3)O[C@H]2[C@@H]2OC(c3ccccc3)OC[C@@H]21.
What is the InChIKey of 2-[(1R,2R,7S,9S)-8-methyl-4,12-diphenyl-3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecan-8-yl]ethanol?
The InChIKey is YVFOWVRLIOQGLC-CVVPBGFWSA-N. The full InChI is InChI=1S/C23H28NO5/c1-24(12-13-25)18-14-26-22(16-8-4-2-5-9-16)28-20(18)21-19(24)15-27-23(29-21)17-10-6-3-7-11-17/h2-11,18-23,25H,12-15H2,1H3/q+1/t18-,19-,20+,21+,22?,23?,24?/m0/s1.
What are the key properties of 2-[(1R,2R,7S,9S)-8-methyl-4,12-diphenyl-3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecan-8-yl]ethanol?
2-[(1R,2R,7S,9S)-8-methyl-4,12-diphenyl-3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecan-8-yl]ethanol has a molecular weight of 398.48 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,7S,9S)-8-methyl-4,12-diphenyl-3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecan-8-yl]ethanol is sourced from PubChem (CID 10324544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).