2-phenyl-4-[(E)-2-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethenyl]-4,5-dihydro-1,3-oxazole

C45H45NO6 — CID 10628446

IUPAC2-phenyl-4-[(E)-2-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethenyl]-4,5-dihydro-1,3-oxazole
SMILESC(=C/[C@@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)\C1COC(c2ccccc2)=N1
InChIInChI=1S/C45H45NO6/c1-6-16-34(17-7-1)28-47-33-41-43(49-30-36-20-10-3-11-21-36)44(50-31-37-22-12-4-13-23-37)42(48-29-35-18-8-2-9-19-35)40(52-41)27-26-39-32-51-45(46-39)38-24-14-5-15-25-38/h1-27,39-44H,28-33H2/b27-26+/t39?,40-,41+,42-,43-,44+/m0/s1
InChIKeyVLUZBZIBLUAKCT-KJBYQTLZSA-N
MW695.86 g/mol
LogP8.13
Rot. Bonds16

About 2-phenyl-4-[(E)-2-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethenyl]-4,5-dihydro-1,3-oxazole

2-phenyl-4-[(E)-2-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethenyl]-4,5-dihydro-1,3-oxazole (PubChem CID 10628446) has the molecular formula C45H45NO6 and a molecular weight of 695.86 g/mol. Its IUPAC name is 2-phenyl-4-[(E)-2-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethenyl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name2-phenyl-4-[(E)-2-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethenyl]-4,5-dihydro-1,3-oxazole
PubChem CID10628446
Molecular FormulaC45H45NO6
Molecular Weight695.86 g/mol
Exact Mass695.32
IUPAC Name2-phenyl-4-[(E)-2-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethenyl]-4,5-dihydro-1,3-oxazole
SMILESC(=C/[C@@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)\C1COC(c2ccccc2)=N1
InChIInChI=1S/C45H45NO6/c1-6-16-34(17-7-1)28-47-33-41-43(49-30-36-20-10-3-11-21-36)44(50-31-37-22-12-4-13-23-37)42(48-29-35-18-8-2-9-19-35)40(52-41)27-26-39-32-51-45(46-39)38-24-14-5-15-25-38/h1-27,39-44H,28-33H2/b27-26+/t39?,40-,41+,42-,43-,44+/m0/s1
InChIKeyVLUZBZIBLUAKCT-KJBYQTLZSA-N
XLogP8.13
TPSA67.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.86
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-phenyl-4-[(E)-2-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethenyl]-4,5-dihydro-1,3-oxazole with MolForge

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Related Compounds

(3S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,4,5-tetrahydropyridine
CID 101178041
2,3,4,6-tetra-O-benzyl-alpha-d-galactopyranosyl isoth-iocyanate
CID 10555266
(2R,3R,4S,5R,6R)-2-isocyano-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10918651
(NE)-N-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]hydroxylamine
CID 14428686
2-[3-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]phenyl]-4,4-dimethyl-5H-1,3-oxazole
CID 15719947
1-Oxido-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,4,5-tetrahydropyridin-1-ium
CID 74409240
(2R,3R,4S,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,5-tetrahydropyridine
CID 101178042
(2R,3R,4R)-1-oxido-5-phenyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium
CID 101800727
(5R,6R,7S,8R,9R)-3-phenyl-6,7,8-tris(phenylmethoxy)-9-(phenylmethoxymethyl)-1,10-dioxa-2-azaspiro[4.5]dec-2-ene
CID 134878750
(2S)-2-[1,2-bis(phenylmethoxy)ethyl]-1-hydroxy-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyrrol-1-ium
CID 134972235
1-Oxido-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,5-tetrahydropyridin-1-ium
CID 134972236
(3S,4S,5S,6R)-3-isocyanato-4,5,6-tris(phenylmethoxy)-1-(phenylmethoxymethyl)cyclohexene
CID 135009266

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-[(E)-2-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethenyl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of 2-phenyl-4-[(E)-2-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethenyl]-4,5-dihydro-1,3-oxazole (CID 10628446) is 2-phenyl-4-[(E)-2-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethenyl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 2-phenyl-4-[(E)-2-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethenyl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 2-phenyl-4-[(E)-2-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethenyl]-4,5-dihydro-1,3-oxazole is C(=C/[C@@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)\C1COC(c2ccccc2)=N1.
What is the InChIKey of 2-phenyl-4-[(E)-2-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethenyl]-4,5-dihydro-1,3-oxazole?
The InChIKey is VLUZBZIBLUAKCT-KJBYQTLZSA-N. The full InChI is InChI=1S/C45H45NO6/c1-6-16-34(17-7-1)28-47-33-41-43(49-30-36-20-10-3-11-21-36)44(50-31-37-22-12-4-13-23-37)42(48-29-35-18-8-2-9-19-35)40(52-41)27-26-39-32-51-45(46-39)38-24-14-5-15-25-38/h1-27,39-44H,28-33H2/b27-26+/t39?,40-,41+,42-,43-,44+/m0/s1.
What are the key properties of 2-phenyl-4-[(E)-2-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethenyl]-4,5-dihydro-1,3-oxazole?
2-phenyl-4-[(E)-2-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethenyl]-4,5-dihydro-1,3-oxazole has a molecular weight of 695.86 g/mol, XLogP of 8.13, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-[(E)-2-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethenyl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 10628446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).