[(4R,5S)-5-[(1S)-1-[hydroxy(1-phenylprop-2-ynyl)amino]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol

C18H23NO4 — CID 135009520

IUPAC[(4R,5S)-5-[(1S)-1-[hydroxy(1-phenylprop-2-ynyl)amino]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
SMILESC#CC(c1ccccc1)N(O)[C@@H](C=C)[C@@H]1OC(C)(C)O[C@@H]1CO
InChIInChI=1S/C18H23NO4/c1-5-14(13-10-8-7-9-11-13)19(21)15(6-2)17-16(12-20)22-18(3,4)23-17/h1,6-11,14-17,20-21H,2,12H2,3-4H3/t14?,15-,16+,17-/m0/s1
InChIKeyVIRWHZDMXNVGSO-HMQMGEFJSA-N
MW317.38 g/mol
LogP2.12
Rot. Bonds6

About [(4R,5S)-5-[(1S)-1-[hydroxy(1-phenylprop-2-ynyl)amino]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol

[(4R,5S)-5-[(1S)-1-[hydroxy(1-phenylprop-2-ynyl)amino]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol (PubChem CID 135009520) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is [(4R,5S)-5-[(1S)-1-[hydroxy(1-phenylprop-2-ynyl)amino]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol.

Molecular Properties

Compound Name[(4R,5S)-5-[(1S)-1-[hydroxy(1-phenylprop-2-ynyl)amino]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
PubChem CID135009520
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name[(4R,5S)-5-[(1S)-1-[hydroxy(1-phenylprop-2-ynyl)amino]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
SMILESC#CC(c1ccccc1)N(O)[C@@H](C=C)[C@@H]1OC(C)(C)O[C@@H]1CO
InChIInChI=1S/C18H23NO4/c1-5-14(13-10-8-7-9-11-13)19(21)15(6-2)17-16(12-20)22-18(3,4)23-17/h1,6-11,14-17,20-21H,2,12H2,3-4H3/t14?,15-,16+,17-/m0/s1
InChIKeyVIRWHZDMXNVGSO-HMQMGEFJSA-N
XLogP2.12
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-yn-1-ol
CID 131098213
(1R)-1-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 11286917
[(4R,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 23245446
(1R)-1-[(4S,5S)-5-[(S)-hydroxy(phenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 71559956
(1R,2R)-2-(dibenzylamino)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1,3-diol
CID 10525094
[(4S,5S)-5-benzyl-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 118379229
(5-benzyl-2,2-dimethyl-1,3-dioxolan-4-yl)methanol
CID 123528686
(2S)-1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxybut-3-en-2-ol
CID 59901824
(1R)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 15358783
(1S,2R)-1-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxypent-4-en-2-ol
CID 101003174
(2S)-1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxypent-4-en-2-ol
CID 59901827
4-[(R)-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-methoxymethyl]hepta-1,6-dien-4-ol
CID 153365026

Frequently Asked Questions

What is the IUPAC name of [(4R,5S)-5-[(1S)-1-[hydroxy(1-phenylprop-2-ynyl)amino]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol?
The IUPAC name of [(4R,5S)-5-[(1S)-1-[hydroxy(1-phenylprop-2-ynyl)amino]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol (CID 135009520) is [(4R,5S)-5-[(1S)-1-[hydroxy(1-phenylprop-2-ynyl)amino]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol.
What is the SMILES notation for [(4R,5S)-5-[(1S)-1-[hydroxy(1-phenylprop-2-ynyl)amino]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol?
The canonical SMILES for [(4R,5S)-5-[(1S)-1-[hydroxy(1-phenylprop-2-ynyl)amino]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol is C#CC(c1ccccc1)N(O)[C@@H](C=C)[C@@H]1OC(C)(C)O[C@@H]1CO.
What is the InChIKey of [(4R,5S)-5-[(1S)-1-[hydroxy(1-phenylprop-2-ynyl)amino]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol?
The InChIKey is VIRWHZDMXNVGSO-HMQMGEFJSA-N. The full InChI is InChI=1S/C18H23NO4/c1-5-14(13-10-8-7-9-11-13)19(21)15(6-2)17-16(12-20)22-18(3,4)23-17/h1,6-11,14-17,20-21H,2,12H2,3-4H3/t14?,15-,16+,17-/m0/s1.
What are the key properties of [(4R,5S)-5-[(1S)-1-[hydroxy(1-phenylprop-2-ynyl)amino]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol?
[(4R,5S)-5-[(1S)-1-[hydroxy(1-phenylprop-2-ynyl)amino]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol has a molecular weight of 317.38 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S)-5-[(1S)-1-[hydroxy(1-phenylprop-2-ynyl)amino]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol is sourced from PubChem (CID 135009520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).