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

C20H29NO4 — CID 102213661

IUPAC[(4R,5S)-5-[(1S)-1-[hydroxy-[(1R)-1-phenylbut-3-enyl]amino]but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
SMILESC=CC[C@H](c1ccccc1)N(O)[C@@H](CC=C)[C@@H]1OC(C)(C)O[C@@H]1CO
InChIInChI=1S/C20H29NO4/c1-5-10-16(15-12-8-7-9-13-15)21(23)17(11-6-2)19-18(14-22)24-20(3,4)25-19/h5-9,12-13,16-19,22-23H,1-2,10-11,14H2,3-4H3/t16-,17+,18-,19+/m1/s1
InChIKeyZSVMPPUETWONFU-HCXYKTFWSA-N
MW347.46 g/mol
LogP3.45
Rot. Bonds9

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

[(4R,5S)-5-[(1S)-1-[hydroxy-[(1R)-1-phenylbut-3-enyl]amino]but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol (PubChem CID 102213661) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is [(4R,5S)-5-[(1S)-1-[hydroxy-[(1R)-1-phenylbut-3-enyl]amino]but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol.

Molecular Properties

Compound Name[(4R,5S)-5-[(1S)-1-[hydroxy-[(1R)-1-phenylbut-3-enyl]amino]but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
PubChem CID102213661
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Name[(4R,5S)-5-[(1S)-1-[hydroxy-[(1R)-1-phenylbut-3-enyl]amino]but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
SMILESC=CC[C@H](c1ccccc1)N(O)[C@@H](CC=C)[C@@H]1OC(C)(C)O[C@@H]1CO
InChIInChI=1S/C20H29NO4/c1-5-10-16(15-12-8-7-9-13-15)21(23)17(11-6-2)19-18(14-22)24-20(3,4)25-19/h5-9,12-13,16-19,22-23H,1-2,10-11,14H2,3-4H3/t16-,17+,18-,19+/m1/s1
InChIKeyZSVMPPUETWONFU-HCXYKTFWSA-N
XLogP3.45
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.45
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-phenylbut-3-enyl]amino]but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol?
The IUPAC name of [(4R,5S)-5-[(1S)-1-[hydroxy-[(1R)-1-phenylbut-3-enyl]amino]but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol (CID 102213661) is [(4R,5S)-5-[(1S)-1-[hydroxy-[(1R)-1-phenylbut-3-enyl]amino]but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol.
What is the SMILES notation for [(4R,5S)-5-[(1S)-1-[hydroxy-[(1R)-1-phenylbut-3-enyl]amino]but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol?
The canonical SMILES for [(4R,5S)-5-[(1S)-1-[hydroxy-[(1R)-1-phenylbut-3-enyl]amino]but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol is C=CC[C@H](c1ccccc1)N(O)[C@@H](CC=C)[C@@H]1OC(C)(C)O[C@@H]1CO.
What is the InChIKey of [(4R,5S)-5-[(1S)-1-[hydroxy-[(1R)-1-phenylbut-3-enyl]amino]but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol?
The InChIKey is ZSVMPPUETWONFU-HCXYKTFWSA-N. The full InChI is InChI=1S/C20H29NO4/c1-5-10-16(15-12-8-7-9-13-15)21(23)17(11-6-2)19-18(14-22)24-20(3,4)25-19/h5-9,12-13,16-19,22-23H,1-2,10-11,14H2,3-4H3/t16-,17+,18-,19+/m1/s1.
What are the key properties of [(4R,5S)-5-[(1S)-1-[hydroxy-[(1R)-1-phenylbut-3-enyl]amino]but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol?
[(4R,5S)-5-[(1S)-1-[hydroxy-[(1R)-1-phenylbut-3-enyl]amino]but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol has a molecular weight of 347.46 g/mol, XLogP of 3.45, 9 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-phenylbut-3-enyl]amino]but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol is sourced from PubChem (CID 102213661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).