ethyl (3R,3aS,6R,6aR)-2-benzyl-6-(hydroxymethyl)-4-oxo-3,3a,6,6a-tetrahydrofuro[3,4-d][1,2]oxazole-3-carboxylate

C16H19NO6 — CID 15866810

IUPACethyl (3R,3aS,6R,6aR)-2-benzyl-6-(hydroxymethyl)-4-oxo-3,3a,6,6a-tetrahydrofuro[3,4-d][1,2]oxazole-3-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2C(=O)O[C@H](CO)[C@@H]2ON1Cc1ccccc1
InChIInChI=1S/C16H19NO6/c1-2-21-16(20)13-12-14(11(9-18)22-15(12)19)23-17(13)8-10-6-4-3-5-7-10/h3-7,11-14,18H,2,8-9H2,1H3/t11-,12+,13-,14+/m1/s1
InChIKeyFQRSKDVFQSHAQE-RQJABVFESA-N
MW321.33 g/mol
LogP0.27
Rot. Bonds5

About ethyl (3R,3aS,6R,6aR)-2-benzyl-6-(hydroxymethyl)-4-oxo-3,3a,6,6a-tetrahydrofuro[3,4-d][1,2]oxazole-3-carboxylate

ethyl (3R,3aS,6R,6aR)-2-benzyl-6-(hydroxymethyl)-4-oxo-3,3a,6,6a-tetrahydrofuro[3,4-d][1,2]oxazole-3-carboxylate (PubChem CID 15866810) has the molecular formula C16H19NO6 and a molecular weight of 321.33 g/mol. Its IUPAC name is ethyl (3R,3aS,6R,6aR)-2-benzyl-6-(hydroxymethyl)-4-oxo-3,3a,6,6a-tetrahydrofuro[3,4-d][1,2]oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,3aS,6R,6aR)-2-benzyl-6-(hydroxymethyl)-4-oxo-3,3a,6,6a-tetrahydrofuro[3,4-d][1,2]oxazole-3-carboxylate
PubChem CID15866810
Molecular FormulaC16H19NO6
Molecular Weight321.33 g/mol
Exact Mass321.12
IUPAC Nameethyl (3R,3aS,6R,6aR)-2-benzyl-6-(hydroxymethyl)-4-oxo-3,3a,6,6a-tetrahydrofuro[3,4-d][1,2]oxazole-3-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2C(=O)O[C@H](CO)[C@@H]2ON1Cc1ccccc1
InChIInChI=1S/C16H19NO6/c1-2-21-16(20)13-12-14(11(9-18)22-15(12)19)23-17(13)8-10-6-4-3-5-7-10/h3-7,11-14,18H,2,8-9H2,1H3/t11-,12+,13-,14+/m1/s1
InChIKeyFQRSKDVFQSHAQE-RQJABVFESA-N
XLogP0.27
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl (3R,3aS,6R,6aR)-2-benzyl-6-(hydroxymethyl)-4-oxo-3,3a,6,6a-tetrahydrofuro[3,4-d][1,2]oxazole-3-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[(3R,3aS,4S,6aR)-1-benzyl-4-methyl-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-3-yl]acetate
CID 10569663
ethyl (2S,3R)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[bis[(1S)-1-phenylethyl]amino]-3-hydroxypropanoate
CID 11341259
ethyl (3S,3aR,6R,6aS)-2-benzyl-6-(hydroxymethyl)-4-oxo-3,3a,6,6a-tetrahydrofuro[3,4-d][1,2]oxazole-3-carboxylate
CID 15866809
(3aS,5R,6S,6aR)-6-hydroxy-5-(hydroxymethyl)-4-[(1S)-1-phenylethyl]-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrol-2-one
CID 71697439
[(3aS,5R,6S,6aR)-6-hydroxy-2-oxo-4-[(1S)-1-phenylethyl]-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrol-5-yl]methyl acetate
CID 71697479
tert-butyl 2-[(3S,3aR,4S,6aS)-1-benzyl-4-methyl-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-3-yl]acetate
CID 134924649
ethyl 5-(2-hydroxyethyl)-2-[(1R)-1-phenylethyl]-1,2-oxazolidine-3-carboxylate
CID 11403620
(3R,3aR,6aR)-1-benzyl-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-3,3a,6,6a-tetrahydrofuro[3,4-c][1,2]oxazol-4-one
CID 14660718
(3S,3aR,6aS)-1-benzyl-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
CID 21629043
(3R,3aS,6aR)-1-benzyl-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
CID 21629044
(3R,3aS,6aR)-1-benzyl-3-[(2R)-oxolan-2-yl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
CID 21629046
(3R,3aR,6aR)-1-benzyl-3-[(2S)-oxolan-2-yl]-3,3a,6,6a-tetrahydrofuro[3,4-c][1,2]oxazol-4-one
CID 102267768

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,3aS,6R,6aR)-2-benzyl-6-(hydroxymethyl)-4-oxo-3,3a,6,6a-tetrahydrofuro[3,4-d][1,2]oxazole-3-carboxylate?
The IUPAC name of ethyl (3R,3aS,6R,6aR)-2-benzyl-6-(hydroxymethyl)-4-oxo-3,3a,6,6a-tetrahydrofuro[3,4-d][1,2]oxazole-3-carboxylate (CID 15866810) is ethyl (3R,3aS,6R,6aR)-2-benzyl-6-(hydroxymethyl)-4-oxo-3,3a,6,6a-tetrahydrofuro[3,4-d][1,2]oxazole-3-carboxylate.
What is the SMILES notation for ethyl (3R,3aS,6R,6aR)-2-benzyl-6-(hydroxymethyl)-4-oxo-3,3a,6,6a-tetrahydrofuro[3,4-d][1,2]oxazole-3-carboxylate?
The canonical SMILES for ethyl (3R,3aS,6R,6aR)-2-benzyl-6-(hydroxymethyl)-4-oxo-3,3a,6,6a-tetrahydrofuro[3,4-d][1,2]oxazole-3-carboxylate is CCOC(=O)[C@H]1[C@@H]2C(=O)O[C@H](CO)[C@@H]2ON1Cc1ccccc1.
What is the InChIKey of ethyl (3R,3aS,6R,6aR)-2-benzyl-6-(hydroxymethyl)-4-oxo-3,3a,6,6a-tetrahydrofuro[3,4-d][1,2]oxazole-3-carboxylate?
The InChIKey is FQRSKDVFQSHAQE-RQJABVFESA-N. The full InChI is InChI=1S/C16H19NO6/c1-2-21-16(20)13-12-14(11(9-18)22-15(12)19)23-17(13)8-10-6-4-3-5-7-10/h3-7,11-14,18H,2,8-9H2,1H3/t11-,12+,13-,14+/m1/s1.
What are the key properties of ethyl (3R,3aS,6R,6aR)-2-benzyl-6-(hydroxymethyl)-4-oxo-3,3a,6,6a-tetrahydrofuro[3,4-d][1,2]oxazole-3-carboxylate?
ethyl (3R,3aS,6R,6aR)-2-benzyl-6-(hydroxymethyl)-4-oxo-3,3a,6,6a-tetrahydrofuro[3,4-d][1,2]oxazole-3-carboxylate has a molecular weight of 321.33 g/mol, XLogP of 0.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,3aS,6R,6aR)-2-benzyl-6-(hydroxymethyl)-4-oxo-3,3a,6,6a-tetrahydrofuro[3,4-d][1,2]oxazole-3-carboxylate is sourced from PubChem (CID 15866810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).