[(2S,7R,8aS)-2-phenyl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium-7-yl]-diphenylmethanol

C27H30NO+ — CID 7385508

IUPAC[(2S,7R,8aS)-2-phenyl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium-7-yl]-diphenylmethanol
SMILESOC(c1ccccc1)(c1ccccc1)[C@@H]1CC[NH+]2C[C@H](c3ccccc3)C[C@H]2C1
InChIInChI=1S/C27H29NO/c29-27(23-12-6-2-7-13-23,24-14-8-3-9-15-24)25-16-17-28-20-22(18-26(28)19-25)21-10-4-1-5-11-21/h1-15,22,25-26,29H,16-20H2/p+1/t22-,25-,26+/m1/s1
InChIKeyXSLGPTMCZRXAJH-RCXJIHSJSA-O
MW384.54 g/mol
LogP3.77
Rot. Bonds4

About [(2S,7R,8aS)-2-phenyl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium-7-yl]-diphenylmethanol

[(2S,7R,8aS)-2-phenyl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium-7-yl]-diphenylmethanol (PubChem CID 7385508) has the molecular formula C27H30NO+ and a molecular weight of 384.54 g/mol. Its IUPAC name is [(2S,7R,8aS)-2-phenyl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium-7-yl]-diphenylmethanol.

Molecular Properties

Compound Name[(2S,7R,8aS)-2-phenyl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium-7-yl]-diphenylmethanol
PubChem CID7385508
Molecular FormulaC27H30NO+
Molecular Weight384.54 g/mol
Exact Mass384.23
IUPAC Name[(2S,7R,8aS)-2-phenyl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium-7-yl]-diphenylmethanol
SMILESOC(c1ccccc1)(c1ccccc1)[C@@H]1CC[NH+]2C[C@H](c3ccccc3)C[C@H]2C1
InChIInChI=1S/C27H29NO/c29-27(23-12-6-2-7-13-23,24-14-8-3-9-15-24)25-16-17-28-20-22(18-26(28)19-25)21-10-4-1-5-11-21/h1-15,22,25-26,29H,16-20H2/p+1/t22-,25-,26+/m1/s1
InChIKeyXSLGPTMCZRXAJH-RCXJIHSJSA-O
XLogP3.77
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.54
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze [(2S,7R,8aS)-2-phenyl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium-7-yl]-diphenylmethanol with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-[hydroxy(diphenyl)methyl]piperidin-1-ium-1-yl]methyl]phenol
CID 6966373
2-[(2S,8R)-1,2,3,4,5,6,7,8-octahydropyrrolizin-4-ium-2-yl]-1,1-diphenylethanol
CID 23245268
[(2R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-diphenylmethanol
CID 12519321
1-[1-(4-phenylcyclohexyl)piperidin-1-ium-4-yl]azepan-1-ium
CID 7283092
(3S)-3-methyl-1-[1-(4-phenylcyclohexyl)piperidin-1-ium-4-yl]piperidin-1-ium
CID 6980810
benzene;cyclopropylbenzene
CID 144638417
diphenyl-[(2S,3R)-3-phenylpyrrolidin-2-yl]methanol
CID 102038889
2-azabicyclo[2.2.1]heptan-3-yl(diphenyl)methanol
CID 73192690
(1R,6R)-6-phenylcyclohept-2-en-1-ol
CID 101173340
(1S,6S)-6-phenylcyclohept-2-en-1-ol
CID 101173341
[(2S)-1-methylaziridin-2-yl]-diphenylmethanol
CID 101268186
1-azoniabicyclo[2.2.2]octan-3-yl-(4-chlorophenyl)-phenylmethanol
CID 4675759

Frequently Asked Questions

What is the IUPAC name of [(2S,7R,8aS)-2-phenyl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium-7-yl]-diphenylmethanol?
The IUPAC name of [(2S,7R,8aS)-2-phenyl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium-7-yl]-diphenylmethanol (CID 7385508) is [(2S,7R,8aS)-2-phenyl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium-7-yl]-diphenylmethanol.
What is the SMILES notation for [(2S,7R,8aS)-2-phenyl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium-7-yl]-diphenylmethanol?
The canonical SMILES for [(2S,7R,8aS)-2-phenyl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium-7-yl]-diphenylmethanol is OC(c1ccccc1)(c1ccccc1)[C@@H]1CC[NH+]2C[C@H](c3ccccc3)C[C@H]2C1.
What is the InChIKey of [(2S,7R,8aS)-2-phenyl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium-7-yl]-diphenylmethanol?
The InChIKey is XSLGPTMCZRXAJH-RCXJIHSJSA-O. The full InChI is InChI=1S/C27H29NO/c29-27(23-12-6-2-7-13-23,24-14-8-3-9-15-24)25-16-17-28-20-22(18-26(28)19-25)21-10-4-1-5-11-21/h1-15,22,25-26,29H,16-20H2/p+1/t22-,25-,26+/m1/s1.
What are the key properties of [(2S,7R,8aS)-2-phenyl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium-7-yl]-diphenylmethanol?
[(2S,7R,8aS)-2-phenyl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium-7-yl]-diphenylmethanol has a molecular weight of 384.54 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,7R,8aS)-2-phenyl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium-7-yl]-diphenylmethanol is sourced from PubChem (CID 7385508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).