ethyl (2S,3S,3aS,4R,5R,6R)-3-[dimethyl(phenyl)silyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate

C39H45NO6Si — CID 25223735

IUPACethyl (2S,3S,3aS,4R,5R,6R)-3-[dimethyl(phenyl)silyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate
SMILESCCOC(=O)[C@@H]1ON2[C@@H]([C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2COCc2ccccc2)[C@@H]1[Si](C)(C)c1ccccc1
InChIInChI=1S/C39H45NO6Si/c1-4-43-39(41)37-38(47(2,3)32-23-15-8-16-24-32)34-36(45-27-31-21-13-7-14-22-31)35(44-26-30-19-11-6-12-20-30)33(40(34)46-37)28-42-25-29-17-9-5-10-18-29/h5-24,33-38H,4,25-28H2,1-3H3/t33-,34+,35-,36-,37-,38+/m1/s1
InChIKeyZACQSVYMIQODRK-BCVBWANRSA-N
MW651.88 g/mol
LogP6.29
Rot. Bonds14

About ethyl (2S,3S,3aS,4R,5R,6R)-3-[dimethyl(phenyl)silyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate

ethyl (2S,3S,3aS,4R,5R,6R)-3-[dimethyl(phenyl)silyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate (PubChem CID 25223735) has the molecular formula C39H45NO6Si and a molecular weight of 651.88 g/mol. Its IUPAC name is ethyl (2S,3S,3aS,4R,5R,6R)-3-[dimethyl(phenyl)silyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S,3aS,4R,5R,6R)-3-[dimethyl(phenyl)silyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate
PubChem CID25223735
Molecular FormulaC39H45NO6Si
Molecular Weight651.88 g/mol
Exact Mass651.30
IUPAC Nameethyl (2S,3S,3aS,4R,5R,6R)-3-[dimethyl(phenyl)silyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate
SMILESCCOC(=O)[C@@H]1ON2[C@@H]([C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2COCc2ccccc2)[C@@H]1[Si](C)(C)c1ccccc1
InChIInChI=1S/C39H45NO6Si/c1-4-43-39(41)37-38(47(2,3)32-23-15-8-16-24-32)34-36(45-27-31-21-13-7-14-22-31)35(44-26-30-19-11-6-12-20-30)33(40(34)46-37)28-42-25-29-17-9-5-10-18-29/h5-24,33-38H,4,25-28H2,1-3H3/t33-,34+,35-,36-,37-,38+/m1/s1
InChIKeyZACQSVYMIQODRK-BCVBWANRSA-N
XLogP6.29
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.88
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (2S,3S,3aS,4R,5R,6R)-3-[dimethyl(phenyl)silyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate with MolForge

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Related Compounds

(1S,5R,6R,7R,8S)-1-[dimethyl(phenyl)silyl]-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 57325792
[(1S,2S,3S,6S,7S,8S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,7-bis[(2-methylpropan-2-yl)oxy]-2-phenylmethoxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2,2-dimethylpropanoate
CID 135015365
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
(1S,2S,5R,6R,7R,8S)-1-[dimethyl(phenyl)silyl]-2-hydroxy-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 25223736
[(2R)-1-[(2R,3aR,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]propan-2-yl] acetate
CID 71762840
[(1R)-1-[(2R,3aR,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]ethyl] acetate
CID 71763056
3-[(2S,3S,4S,5S)-5-[(1S)-1,2-bis(phenylmethoxy)ethyl]-1-hydroxy-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]propanoic acid
CID 69416126
3-[(1R,2S,3S,4S,5S)-5-[(1S)-1,2-bis(phenylmethoxy)ethyl]-1-ethyl-1-hydroxy-3,4-bis(phenylmethoxy)pyrrolidin-1-ium-2-yl]propanoic acid
CID 90907905
dimethyl (2S,3R,3aS,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2,3-dicarboxylate
CID 10951870
[(2S,3aS,4S,5R)-4,5-bis(phenylmethoxy)-6,6-bis(phenylmethoxymethyl)-3,3a,4,5-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazol-2-yl]methoxy-tert-butyl-diphenylsilane
CID 10996475

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S,3aS,4R,5R,6R)-3-[dimethyl(phenyl)silyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate?
The IUPAC name of ethyl (2S,3S,3aS,4R,5R,6R)-3-[dimethyl(phenyl)silyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate (CID 25223735) is ethyl (2S,3S,3aS,4R,5R,6R)-3-[dimethyl(phenyl)silyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S,3aS,4R,5R,6R)-3-[dimethyl(phenyl)silyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate?
The canonical SMILES for ethyl (2S,3S,3aS,4R,5R,6R)-3-[dimethyl(phenyl)silyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate is CCOC(=O)[C@@H]1ON2[C@@H]([C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2COCc2ccccc2)[C@@H]1[Si](C)(C)c1ccccc1.
What is the InChIKey of ethyl (2S,3S,3aS,4R,5R,6R)-3-[dimethyl(phenyl)silyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate?
The InChIKey is ZACQSVYMIQODRK-BCVBWANRSA-N. The full InChI is InChI=1S/C39H45NO6Si/c1-4-43-39(41)37-38(47(2,3)32-23-15-8-16-24-32)34-36(45-27-31-21-13-7-14-22-31)35(44-26-30-19-11-6-12-20-30)33(40(34)46-37)28-42-25-29-17-9-5-10-18-29/h5-24,33-38H,4,25-28H2,1-3H3/t33-,34+,35-,36-,37-,38+/m1/s1.
What are the key properties of ethyl (2S,3S,3aS,4R,5R,6R)-3-[dimethyl(phenyl)silyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate?
ethyl (2S,3S,3aS,4R,5R,6R)-3-[dimethyl(phenyl)silyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate has a molecular weight of 651.88 g/mol, XLogP of 6.29, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S,3aS,4R,5R,6R)-3-[dimethyl(phenyl)silyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate is sourced from PubChem (CID 25223735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).