[(2S,3S,3aS,4S,5S)-2-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-3-yl]methyl 2,2-dimethylpropanoate

C38H59NO7Si — CID 102596224

IUPAC[(2S,3S,3aS,4S,5S)-2-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-3-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)O[C@H]1[C@@H]2[C@@H](COC(=O)C(C)(C)C)[C@@H]([C@H](O)CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)ON2C[C@@H]1OC(C)(C)C
InChIInChI=1S/C38H59NO7Si/c1-35(2,3)34(41)42-24-28-31-33(45-37(7,8)9)30(44-36(4,5)6)23-39(31)46-32(28)29(40)25-43-47(38(10,11)12,26-19-15-13-16-20-26)27-21-17-14-18-22-27/h13-22,28-33,40H,23-25H2,1-12H3/t28-,29-,30+,31+,32+,33-/m1/s1
InChIKeyRDHWUCYTIPZETG-BHUGEAGMSA-N
MW669.98 g/mol
LogP5.49
Rot. Bonds10

About [(2S,3S,3aS,4S,5S)-2-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-3-yl]methyl 2,2-dimethylpropanoate

[(2S,3S,3aS,4S,5S)-2-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-3-yl]methyl 2,2-dimethylpropanoate (PubChem CID 102596224) has the molecular formula C38H59NO7Si and a molecular weight of 669.98 g/mol. Its IUPAC name is [(2S,3S,3aS,4S,5S)-2-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-3-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S,3S,3aS,4S,5S)-2-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-3-yl]methyl 2,2-dimethylpropanoate
PubChem CID102596224
Molecular FormulaC38H59NO7Si
Molecular Weight669.98 g/mol
Exact Mass669.41
IUPAC Name[(2S,3S,3aS,4S,5S)-2-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-3-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)O[C@H]1[C@@H]2[C@@H](COC(=O)C(C)(C)C)[C@@H]([C@H](O)CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)ON2C[C@@H]1OC(C)(C)C
InChIInChI=1S/C38H59NO7Si/c1-35(2,3)34(41)42-24-28-31-33(45-37(7,8)9)30(44-36(4,5)6)23-39(31)46-32(28)29(40)25-43-47(38(10,11)12,26-19-15-13-16-20-26)27-21-17-14-18-22-27/h13-22,28-33,40H,23-25H2,1-12H3/t28-,29-,30+,31+,32+,33-/m1/s1
InChIKeyRDHWUCYTIPZETG-BHUGEAGMSA-N
XLogP5.49
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.98
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2S,3S,3aS,4S,5S)-2-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-3-yl]methyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,3aS,4S,5S)-2-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-3-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2S,3S,3aS,4S,5S)-2-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-3-yl]methyl 2,2-dimethylpropanoate (CID 102596224) is [(2S,3S,3aS,4S,5S)-2-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-3-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S,3S,3aS,4S,5S)-2-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-3-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2S,3S,3aS,4S,5S)-2-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-3-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)O[C@H]1[C@@H]2[C@@H](COC(=O)C(C)(C)C)[C@@H]([C@H](O)CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)ON2C[C@@H]1OC(C)(C)C.
What is the InChIKey of [(2S,3S,3aS,4S,5S)-2-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-3-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is RDHWUCYTIPZETG-BHUGEAGMSA-N. The full InChI is InChI=1S/C38H59NO7Si/c1-35(2,3)34(41)42-24-28-31-33(45-37(7,8)9)30(44-36(4,5)6)23-39(31)46-32(28)29(40)25-43-47(38(10,11)12,26-19-15-13-16-20-26)27-21-17-14-18-22-27/h13-22,28-33,40H,23-25H2,1-12H3/t28-,29-,30+,31+,32+,33-/m1/s1.
What are the key properties of [(2S,3S,3aS,4S,5S)-2-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-3-yl]methyl 2,2-dimethylpropanoate?
[(2S,3S,3aS,4S,5S)-2-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-3-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 669.98 g/mol, XLogP of 5.49, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,3aS,4S,5S)-2-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-3-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 102596224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).