ethyl (2R)-2-[(3aR,6S,6aS)-1-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazol-6-yl]-2-prop-2-enoxyacetate

C27H33NO6 — CID 10719064

IUPACethyl (2R)-2-[(3aR,6S,6aS)-1-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazol-6-yl]-2-prop-2-enoxyacetate
SMILESC=CCO[C@@H](C(=O)OCC)[C@H]1OC[C@@H]2CON([C@@H](C)C(O)(c3ccccc3)c3ccccc3)[C@@H]21
InChIInChI=1S/C27H33NO6/c1-4-16-32-25(26(29)31-5-2)24-23-20(17-33-24)18-34-28(23)19(3)27(30,21-12-8-6-9-13-21)22-14-10-7-11-15-22/h4,6-15,19-20,23-25,30H,1,5,16-18H2,2-3H3/t19-,20+,23-,24-,25+/m0/s1
InChIKeyVRWBGZSNSOQWJV-VLNNBNGDSA-N
MW467.56 g/mol
LogP3.08
Rot. Bonds10

About ethyl (2R)-2-[(3aR,6S,6aS)-1-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazol-6-yl]-2-prop-2-enoxyacetate

ethyl (2R)-2-[(3aR,6S,6aS)-1-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazol-6-yl]-2-prop-2-enoxyacetate (PubChem CID 10719064) has the molecular formula C27H33NO6 and a molecular weight of 467.56 g/mol. Its IUPAC name is ethyl (2R)-2-[(3aR,6S,6aS)-1-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazol-6-yl]-2-prop-2-enoxyacetate.

Molecular Properties

Compound Nameethyl (2R)-2-[(3aR,6S,6aS)-1-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazol-6-yl]-2-prop-2-enoxyacetate
PubChem CID10719064
Molecular FormulaC27H33NO6
Molecular Weight467.56 g/mol
Exact Mass467.23
IUPAC Nameethyl (2R)-2-[(3aR,6S,6aS)-1-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazol-6-yl]-2-prop-2-enoxyacetate
SMILESC=CCO[C@@H](C(=O)OCC)[C@H]1OC[C@@H]2CON([C@@H](C)C(O)(c3ccccc3)c3ccccc3)[C@@H]21
InChIInChI=1S/C27H33NO6/c1-4-16-32-25(26(29)31-5-2)24-23-20(17-33-24)18-34-28(23)19(3)27(30,21-12-8-6-9-13-21)22-14-10-7-11-15-22/h4,6-15,19-20,23-25,30H,1,5,16-18H2,2-3H3/t19-,20+,23-,24-,25+/m0/s1
InChIKeyVRWBGZSNSOQWJV-VLNNBNGDSA-N
XLogP3.08
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.56
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (2R)-2-[(3aR,6S,6aS)-1-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazol-6-yl]-2-prop-2-enoxyacetate with MolForge

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Related Compounds

[(7S,8R)-7-[(2S)-2-hydroxy-2-phenylbutanoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-phenylbutanoate
CID 71458133
[(7S,8R)-7-[(2R)-2-hydroxy-2-phenylbutanoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-phenylbutanoate
CID 71461698
Methyl 4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate
CID 135018378
methyl (2S,3aS,4S,5S,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate
CID 135018493
methyl (2R,3aS,4S,5S,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate
CID 135018494
methyl (3R,4R,5R)-3-[(S)-acetyloxy(phenyl)methyl]-2-methyl-4-phenyl-1,2-oxazolidine-5-carboxylate
CID 135026123
methyl (3R,4R,5R)-3-[(S)-hydroxy(phenyl)methyl]-2-methyl-4-phenyl-1,2-oxazolidine-5-carboxylate
CID 135026125
ethyl (2R)-2-[(3aR,6S,6aS)-1-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazol-6-yl]-2-prop-2-enoxyacetate
CID 10524495
benzyl (2R,3R,5S)-5-[2-[[(1S,7R,8R)-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methoxy]-2-oxoethyl]-2,3,5-trimethyloxolane-2-carboxylate
CID 10950353
tert-butyl (2S,3aR,4R,5R,6R)-4-(methoxymethoxy)-5-phenylmethoxy-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate
CID 11375467
tert-butyl (2R,3aR,4R,5R,6R)-4-(methoxymethoxy)-5-phenylmethoxy-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate
CID 11477546
(3R,3aR,6aR)-1-benzyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,6,6a-tetrahydrofuro[3,4-c][1,2]oxazol-4-one
CID 14660704

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[(3aR,6S,6aS)-1-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazol-6-yl]-2-prop-2-enoxyacetate?
The IUPAC name of ethyl (2R)-2-[(3aR,6S,6aS)-1-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazol-6-yl]-2-prop-2-enoxyacetate (CID 10719064) is ethyl (2R)-2-[(3aR,6S,6aS)-1-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazol-6-yl]-2-prop-2-enoxyacetate.
What is the SMILES notation for ethyl (2R)-2-[(3aR,6S,6aS)-1-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazol-6-yl]-2-prop-2-enoxyacetate?
The canonical SMILES for ethyl (2R)-2-[(3aR,6S,6aS)-1-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazol-6-yl]-2-prop-2-enoxyacetate is C=CCO[C@@H](C(=O)OCC)[C@H]1OC[C@@H]2CON([C@@H](C)C(O)(c3ccccc3)c3ccccc3)[C@@H]21.
What is the InChIKey of ethyl (2R)-2-[(3aR,6S,6aS)-1-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazol-6-yl]-2-prop-2-enoxyacetate?
The InChIKey is VRWBGZSNSOQWJV-VLNNBNGDSA-N. The full InChI is InChI=1S/C27H33NO6/c1-4-16-32-25(26(29)31-5-2)24-23-20(17-33-24)18-34-28(23)19(3)27(30,21-12-8-6-9-13-21)22-14-10-7-11-15-22/h4,6-15,19-20,23-25,30H,1,5,16-18H2,2-3H3/t19-,20+,23-,24-,25+/m0/s1.
What are the key properties of ethyl (2R)-2-[(3aR,6S,6aS)-1-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazol-6-yl]-2-prop-2-enoxyacetate?
ethyl (2R)-2-[(3aR,6S,6aS)-1-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazol-6-yl]-2-prop-2-enoxyacetate has a molecular weight of 467.56 g/mol, XLogP of 3.08, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[(3aR,6S,6aS)-1-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazol-6-yl]-2-prop-2-enoxyacetate is sourced from PubChem (CID 10719064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).