(1S,2S)-1-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylbut-3-en-1-ol

C16H21NO3 — CID 134931490

IUPAC(1S,2S)-1-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylbut-3-en-1-ol
SMILESC=C[C@H](C)[C@H](O)C1=N[C@@H](COC)[C@H](c2ccccc2)O1
InChIInChI=1S/C16H21NO3/c1-4-11(2)14(18)16-17-13(10-19-3)15(20-16)12-8-6-5-7-9-12/h4-9,11,13-15,18H,1,10H2,2-3H3/t11-,13-,14-,15-/m0/s1
InChIKeyZTMOWGPYSQOLBT-MXAVVETBSA-N
MW275.35 g/mol
LogP2.35
Rot. Bonds6

About (1S,2S)-1-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylbut-3-en-1-ol

(1S,2S)-1-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylbut-3-en-1-ol (PubChem CID 134931490) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is (1S,2S)-1-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylbut-3-en-1-ol.

Molecular Properties

Compound Name(1S,2S)-1-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylbut-3-en-1-ol
PubChem CID134931490
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name(1S,2S)-1-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylbut-3-en-1-ol
SMILESC=C[C@H](C)[C@H](O)C1=N[C@@H](COC)[C@H](c2ccccc2)O1
InChIInChI=1S/C16H21NO3/c1-4-11(2)14(18)16-17-13(10-19-3)15(20-16)12-8-6-5-7-9-12/h4-9,11,13-15,18H,1,10H2,2-3H3/t11-,13-,14-,15-/m0/s1
InChIKeyZTMOWGPYSQOLBT-MXAVVETBSA-N
XLogP2.35
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylbut-3-en-1-ol?
The IUPAC name of (1S,2S)-1-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylbut-3-en-1-ol (CID 134931490) is (1S,2S)-1-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylbut-3-en-1-ol.
What is the SMILES notation for (1S,2S)-1-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylbut-3-en-1-ol?
The canonical SMILES for (1S,2S)-1-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylbut-3-en-1-ol is C=C[C@H](C)[C@H](O)C1=N[C@@H](COC)[C@H](c2ccccc2)O1.
What is the InChIKey of (1S,2S)-1-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylbut-3-en-1-ol?
The InChIKey is ZTMOWGPYSQOLBT-MXAVVETBSA-N. The full InChI is InChI=1S/C16H21NO3/c1-4-11(2)14(18)16-17-13(10-19-3)15(20-16)12-8-6-5-7-9-12/h4-9,11,13-15,18H,1,10H2,2-3H3/t11-,13-,14-,15-/m0/s1.
What are the key properties of (1S,2S)-1-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylbut-3-en-1-ol?
(1S,2S)-1-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylbut-3-en-1-ol has a molecular weight of 275.35 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylbut-3-en-1-ol is sourced from PubChem (CID 134931490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).