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

C28H38ClNO4 — CID 139200328

IUPACpropan-2-ol;[(1R,5S)-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl] 2-hydroxy-2,2-diphenylacetate;chloride
SMILESCC(C)O.O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C25H30NO3.C3H8O.ClH/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26;1-3(2)4;/h1-6,9-12,21-23,28H,7-8,13-18H2;3-4H,1-2H3;1H/q+1;;/p-1/t21-,22+,23?;;
InChIKeySZENXJWARLXBON-KMLHKAFLSA-M
MW488.07 g/mol
LogP1.16
Rot. Bonds4

About 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

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 (PubChem CID 139200328) has the molecular formula C28H38ClNO4 and a molecular weight of 488.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepropan-2-ol;[(1R,5S)-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl] 2-hydroxy-2,2-diphenylacetate;chloride
PubChem CID139200328
Molecular FormulaC28H38ClNO4
Molecular Weight488.07 g/mol
Exact Mass487.25
IUPAC Namepropan-2-ol;[(1R,5S)-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl] 2-hydroxy-2,2-diphenylacetate;chloride
SMILESCC(C)O.O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C25H30NO3.C3H8O.ClH/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26;1-3(2)4;/h1-6,9-12,21-23,28H,7-8,13-18H2;3-4H,1-2H3;1H/q+1;;/p-1/t21-,22+,23?;;
InChIKeySZENXJWARLXBON-KMLHKAFLSA-M
XLogP1.16
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.07
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', '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
[2-oxo-1,1-diphenyl-2-[(1R,5S)-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl]oxyethyl] 2-hydroxy-2,2-diphenylacetate chloride
CID 118072814
spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-methoxycarbonyloxy-2,2-diphenylacetate chloride
CID 172566775
spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2,2-diphenyl-2-[tri(propan-2-yl)silyloxymethoxy]acetate chloride
CID 172567040
[2-methyl-1-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)propyl] propanoate
CID 172566592
4-oxo-4-[1-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)ethoxy]butanoic acid chloride
CID 172566936
spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-[chloro(cyclohexyl)methoxy]-2,2-diphenylacetate
CID 172567314
4-oxo-4-[1-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)ethoxy]butanoic acid
CID 172566937
spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-(1-chlorohexoxy)-2,2-diphenylacetate
CID 177226479
spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-(1-chlorodecoxy)-2,2-diphenylacetate
CID 172567456
[8-(2-fluoroethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 6917780
spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-(chloromethoxycarbonyloxy)-2,2-diphenylacetate
CID 177224625

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)O.O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1.[Cl-].
What is the InChIKey of 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?
The InChIKey is SZENXJWARLXBON-KMLHKAFLSA-M. The full InChI is InChI=1S/C25H30NO3.C3H8O.ClH/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26;1-3(2)4;/h1-6,9-12,21-23,28H,7-8,13-18H2;3-4H,1-2H3;1H/q+1;;/p-1/t21-,22+,23?;;.
What are the key properties of 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?
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 has a molecular weight of 488.07 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139200328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).