[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]oxy-dimethylazanium

C21H32NO4+ — CID 91286753

IUPAC[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]oxy-dimethylazanium
SMILESCC(C)=C[C@H]1[C@H](C(=O)O[N+](C)(C)[C@@H](CO)[C@@H](O)c2ccccc2)C1(C)C
InChIInChI=1S/C21H32NO4/c1-14(2)12-16-18(21(16,3)4)20(25)26-22(5,6)17(13-23)19(24)15-10-8-7-9-11-15/h7-12,16-19,23-24H,13H2,1-6H3/q+1/t16-,17-,18+,19-/m0/s1
InChIKeyHXHPGVRUVBHOCO-OKYOBFRVSA-N
MW362.49 g/mol
LogP2.85
Rot. Bonds7

About [(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]oxy-dimethylazanium

[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]oxy-dimethylazanium (PubChem CID 91286753) has the molecular formula C21H32NO4+ and a molecular weight of 362.49 g/mol. Its IUPAC name is [(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]oxy-dimethylazanium.

Molecular Properties

Compound Name[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]oxy-dimethylazanium
PubChem CID91286753
Molecular FormulaC21H32NO4+
Molecular Weight362.49 g/mol
Exact Mass362.23
IUPAC Name[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]oxy-dimethylazanium
SMILESCC(C)=C[C@H]1[C@H](C(=O)O[N+](C)(C)[C@@H](CO)[C@@H](O)c2ccccc2)C1(C)C
InChIInChI=1S/C21H32NO4/c1-14(2)12-16-18(21(16,3)4)20(25)26-22(5,6)17(13-23)19(24)15-10-8-7-9-11-15/h7-12,16-19,23-24H,13H2,1-6H3/q+1/t16-,17-,18+,19-/m0/s1
InChIKeyHXHPGVRUVBHOCO-OKYOBFRVSA-N
XLogP2.85
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.49
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(1R,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]-[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]oxy-dimethylazanium
CID 91160839
trans-benzyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 139984141
[(R)-cyano-(3-phenoxyphenyl)methyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 70479926
(2-methyl-1-phenylhex-1-en-4-yn-3-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 70571331
(5-benzylfuran-3-yl)methanol;cis-(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid
CID 22838378
1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 165367459
cis-methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 10965156
trans-ethyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 719276
trans-furan-2-ylmethyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 57264655
trans-(1-phenyl-1,2,4-triazol-3-yl)methyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 97254444
1-(3-phenoxyphenyl)ethyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 12855373
(3-methylquinoxalin-2-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 56809522

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]oxy-dimethylazanium?
The IUPAC name of [(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]oxy-dimethylazanium (CID 91286753) is [(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]oxy-dimethylazanium.
What is the SMILES notation for [(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]oxy-dimethylazanium?
The canonical SMILES for [(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]oxy-dimethylazanium is CC(C)=C[C@H]1[C@H](C(=O)O[N+](C)(C)[C@@H](CO)[C@@H](O)c2ccccc2)C1(C)C.
What is the InChIKey of [(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]oxy-dimethylazanium?
The InChIKey is HXHPGVRUVBHOCO-OKYOBFRVSA-N. The full InChI is InChI=1S/C21H32NO4/c1-14(2)12-16-18(21(16,3)4)20(25)26-22(5,6)17(13-23)19(24)15-10-8-7-9-11-15/h7-12,16-19,23-24H,13H2,1-6H3/q+1/t16-,17-,18+,19-/m0/s1.
What are the key properties of [(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]oxy-dimethylazanium?
[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]oxy-dimethylazanium has a molecular weight of 362.49 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]oxy-dimethylazanium is sourced from PubChem (CID 91286753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).