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

C18H25NO4 — CID 102213662

IUPAC[(4R,5S)-5-[(1S)-1-[hydroxy-[(1R)-1-phenylprop-2-enyl]amino]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
SMILESC=C[C@H](c1ccccc1)N(O)[C@@H](C=C)[C@@H]1OC(C)(C)O[C@@H]1CO
InChIInChI=1S/C18H25NO4/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/h5-11,14-17,20-21H,1-2,12H2,3-4H3/t14-,15+,16-,17+/m1/s1
InChIKeyBETSMNIASRYARJ-TWMKSMIVSA-N
MW319.40 g/mol
LogP2.67
Rot. Bonds7

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

[(4R,5S)-5-[(1S)-1-[hydroxy-[(1R)-1-phenylprop-2-enyl]amino]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol (PubChem CID 102213662) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is [(4R,5S)-5-[(1S)-1-[hydroxy-[(1R)-1-phenylprop-2-enyl]amino]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol.

Molecular Properties

Compound Name[(4R,5S)-5-[(1S)-1-[hydroxy-[(1R)-1-phenylprop-2-enyl]amino]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
PubChem CID102213662
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name[(4R,5S)-5-[(1S)-1-[hydroxy-[(1R)-1-phenylprop-2-enyl]amino]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
SMILESC=C[C@H](c1ccccc1)N(O)[C@@H](C=C)[C@@H]1OC(C)(C)O[C@@H]1CO
InChIInChI=1S/C18H25NO4/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/h5-11,14-17,20-21H,1-2,12H2,3-4H3/t14-,15+,16-,17+/m1/s1
InChIKeyBETSMNIASRYARJ-TWMKSMIVSA-N
XLogP2.67
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.67
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'}

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Frequently Asked Questions

What is the IUPAC name of [(4R,5S)-5-[(1S)-1-[hydroxy-[(1R)-1-phenylprop-2-enyl]amino]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol?
The IUPAC name of [(4R,5S)-5-[(1S)-1-[hydroxy-[(1R)-1-phenylprop-2-enyl]amino]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol (CID 102213662) is [(4R,5S)-5-[(1S)-1-[hydroxy-[(1R)-1-phenylprop-2-enyl]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-[(1R)-1-phenylprop-2-enyl]amino]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol?
The canonical SMILES for [(4R,5S)-5-[(1S)-1-[hydroxy-[(1R)-1-phenylprop-2-enyl]amino]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol is C=C[C@H](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-[(1R)-1-phenylprop-2-enyl]amino]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol?
The InChIKey is BETSMNIASRYARJ-TWMKSMIVSA-N. The full InChI is InChI=1S/C18H25NO4/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/h5-11,14-17,20-21H,1-2,12H2,3-4H3/t14-,15+,16-,17+/m1/s1.
What are the key properties of [(4R,5S)-5-[(1S)-1-[hydroxy-[(1R)-1-phenylprop-2-enyl]amino]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol?
[(4R,5S)-5-[(1S)-1-[hydroxy-[(1R)-1-phenylprop-2-enyl]amino]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol has a molecular weight of 319.40 g/mol, XLogP of 2.67, 7 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-[(1R)-1-phenylprop-2-enyl]amino]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol is sourced from PubChem (CID 102213662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).