[3-(oxolan-1-ium-1-yl)cycloheptyl] 2-hydroxy-2,2-diphenylacetate

C25H31O4+ — CID 177225438

IUPAC[3-(oxolan-1-ium-1-yl)cycloheptyl] 2-hydroxy-2,2-diphenylacetate
SMILESO=C(OC1CCCCC([O+]2CCCC2)C1)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H31O4/c26-24(28-22-15-7-8-16-23(19-22)29-17-9-10-18-29)25(27,20-11-3-1-4-12-20)21-13-5-2-6-14-21/h1-6,11-14,22-23,27H,7-10,15-19H2/q+1
InChIKeyHLSWNHDIJUIXBR-UHFFFAOYSA-N
MW395.52 g/mol
LogP4.51
Rot. Bonds5

About [3-(oxolan-1-ium-1-yl)cycloheptyl] 2-hydroxy-2,2-diphenylacetate

[3-(oxolan-1-ium-1-yl)cycloheptyl] 2-hydroxy-2,2-diphenylacetate (PubChem CID 177225438) has the molecular formula C25H31O4+ and a molecular weight of 395.52 g/mol. Its IUPAC name is [3-(oxolan-1-ium-1-yl)cycloheptyl] 2-hydroxy-2,2-diphenylacetate.

Molecular Properties

Compound Name[3-(oxolan-1-ium-1-yl)cycloheptyl] 2-hydroxy-2,2-diphenylacetate
PubChem CID177225438
Molecular FormulaC25H31O4+
Molecular Weight395.52 g/mol
Exact Mass395.22
IUPAC Name[3-(oxolan-1-ium-1-yl)cycloheptyl] 2-hydroxy-2,2-diphenylacetate
SMILESO=C(OC1CCCCC([O+]2CCCC2)C1)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H31O4/c26-24(28-22-15-7-8-16-23(19-22)29-17-9-10-18-29)25(27,20-11-3-1-4-12-20)21-13-5-2-6-14-21/h1-6,11-14,22-23,27H,7-10,15-19H2/q+1
InChIKeyHLSWNHDIJUIXBR-UHFFFAOYSA-N
XLogP4.51
TPSA49.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.52
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1S,5S)-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 73415999
[(3R)-pyrrolidin-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 10613945
cyclopentyl 2-amino-2-phenylpropanoate
CID 62488557
[4-(dimethylamino)cyclohexyl] 2-hydroxy-2,2-diphenylacetate
CID 70907246
(1-methylpiperidin-1-ium-4-yl) 2-hydroxy-2,2-diphenylacetate chloride
CID 517443
[(1S,3R)-1-ethyl-1-methylpiperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 76971740
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl) 2-hydroxy-2,2-diphenylacetate
CID 15992
[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 76965754
[(4R,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-diphenylacetate
CID 59113550
[(3R)-1-(2-hydroxyethyl)piperidin-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 10665893
[(5S)-5-tricyclo[5.2.0.01,3]nonanyl] 2-hydroxy-2,2-diphenylacetate
CID 146971372
propan-2-ol;[(1R,5S)-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl] 2-hydroxy-2,2-diphenylacetate;chloride
CID 139200328

Frequently Asked Questions

What is the IUPAC name of [3-(oxolan-1-ium-1-yl)cycloheptyl] 2-hydroxy-2,2-diphenylacetate?
The IUPAC name of [3-(oxolan-1-ium-1-yl)cycloheptyl] 2-hydroxy-2,2-diphenylacetate (CID 177225438) is [3-(oxolan-1-ium-1-yl)cycloheptyl] 2-hydroxy-2,2-diphenylacetate.
What is the SMILES notation for [3-(oxolan-1-ium-1-yl)cycloheptyl] 2-hydroxy-2,2-diphenylacetate?
The canonical SMILES for [3-(oxolan-1-ium-1-yl)cycloheptyl] 2-hydroxy-2,2-diphenylacetate is O=C(OC1CCCCC([O+]2CCCC2)C1)C(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of [3-(oxolan-1-ium-1-yl)cycloheptyl] 2-hydroxy-2,2-diphenylacetate?
The InChIKey is HLSWNHDIJUIXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31O4/c26-24(28-22-15-7-8-16-23(19-22)29-17-9-10-18-29)25(27,20-11-3-1-4-12-20)21-13-5-2-6-14-21/h1-6,11-14,22-23,27H,7-10,15-19H2/q+1.
What are the key properties of [3-(oxolan-1-ium-1-yl)cycloheptyl] 2-hydroxy-2,2-diphenylacetate?
[3-(oxolan-1-ium-1-yl)cycloheptyl] 2-hydroxy-2,2-diphenylacetate has a molecular weight of 395.52 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(oxolan-1-ium-1-yl)cycloheptyl] 2-hydroxy-2,2-diphenylacetate is sourced from PubChem (CID 177225438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).