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

C21H29NO6 — CID 10524495

IUPACethyl (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
SMILESC=CCO[C@@H](C(=O)OCC)[C@H]1OC[C@@H]2CON([C@H](C)[C@H](O)c3ccccc3)[C@@H]21
InChIInChI=1S/C21H29NO6/c1-4-11-26-20(21(24)25-5-2)19-17-16(12-27-19)13-28-22(17)14(3)18(23)15-9-7-6-8-10-15/h4,6-10,14,16-20,23H,1,5,11-13H2,2-3H3/t14-,16-,17+,18+,19+,20-/m1/s1
InChIKeyZHIWTCRTPXBAPX-SZGLYPCISA-N
MW391.46 g/mol
LogP1.87
Rot. Bonds9

About 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

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 (PubChem CID 10524495) has the molecular formula C21H29NO6 and a molecular weight of 391.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID10524495
Molecular FormulaC21H29NO6
Molecular Weight391.46 g/mol
Exact Mass391.20
IUPAC Nameethyl (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
SMILESC=CCO[C@@H](C(=O)OCC)[C@H]1OC[C@@H]2CON([C@H](C)[C@H](O)c3ccccc3)[C@@H]21
InChIInChI=1S/C21H29NO6/c1-4-11-26-20(21(24)25-5-2)19-17-16(12-27-19)13-28-22(17)14(3)18(23)15-9-7-6-8-10-15/h4,6-10,14,16-20,23H,1,5,11-13H2,2-3H3/t14-,16-,17+,18+,19+,20-/m1/s1
InChIKeyZHIWTCRTPXBAPX-SZGLYPCISA-N
XLogP1.87
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 51.87
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-[(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (1S,2R,3S,4R,6S,9R)-3,4-dihydroxy-8-methyl-2-phenylmethoxy-7-oxa-8-azabicyclo[4.2.1]nonane-9-carboxylate
CID 53342017
methyl (2R,3R,3aR)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate
CID 15247995
methyl (2S,3S,3aR)-2-[(1S)-1-hydroxy-3-phenylmethoxypropyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate
CID 10711839
methyl (2R,3R,3aR)-2-[(1S)-1-hydroxy-3-phenylmethoxypropyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate
CID 10711840
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
methyl (2S,3S,3aR)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate
CID 10735532
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
(2R)-2-[(1R,4S,5R,6S)-5-hydroxy-7-methyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]-2-phenylmethoxyacetaldehyde
CID 11185870
(3R,3aR,6aR)-1-benzyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,6,6a-tetrahydrofuro[3,4-c][1,2]oxazol-4-one
CID 14660704
(3S,3aS,6aS)-1-benzyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,6,6a-tetrahydrofuro[3,4-c][1,2]oxazol-4-one
CID 14660705
ethyl (2R)-2-[(3aR,6S,6aS)-1-[(1R,2S)-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 15351576
ethyl (2R)-2-[(3aR,6S,6aS)-1-[(1S,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 21672334

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCO[C@@H](C(=O)OCC)[C@H]1OC[C@@H]2CON([C@H](C)[C@H](O)c3ccccc3)[C@@H]21.
What is the InChIKey of 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?
The InChIKey is ZHIWTCRTPXBAPX-SZGLYPCISA-N. The full InChI is InChI=1S/C21H29NO6/c1-4-11-26-20(21(24)25-5-2)19-17-16(12-27-19)13-28-22(17)14(3)18(23)15-9-7-6-8-10-15/h4,6-10,14,16-20,23H,1,5,11-13H2,2-3H3/t14-,16-,17+,18+,19+,20-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 391.46 g/mol, XLogP of 1.87, 9 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-[(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 is sourced from PubChem (CID 10524495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).