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

C33H51NO6Si — CID 102596223

IUPAC(1R)-1-[(2S,3S,3aS,4S,5S)-3-(hydroxymethyl)-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanol
SMILESCC(C)(C)O[C@H]1[C@@H]2[C@@H](CO)[C@@H]([C@H](O)CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)ON2C[C@@H]1OC(C)(C)C
InChIInChI=1S/C33H51NO6Si/c1-31(2,3)38-27-20-34-28(30(27)39-32(4,5)6)25(21-35)29(40-34)26(36)22-37-41(33(7,8)9,23-16-12-10-13-17-23)24-18-14-11-15-19-24/h10-19,25-30,35-36H,20-22H2,1-9H3/t25-,26-,27+,28+,29+,30-/m1/s1
InChIKeyAWCMHAOTLVUNRC-ZWPZRNDPSA-N
MW585.86 g/mol
LogP3.90
Rot. Bonds9

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

(1R)-1-[(2S,3S,3aS,4S,5S)-3-(hydroxymethyl)-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanol (PubChem CID 102596223) has the molecular formula C33H51NO6Si and a molecular weight of 585.86 g/mol. Its IUPAC name is (1R)-1-[(2S,3S,3aS,4S,5S)-3-(hydroxymethyl)-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanol.

Molecular Properties

Compound Name(1R)-1-[(2S,3S,3aS,4S,5S)-3-(hydroxymethyl)-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanol
PubChem CID102596223
Molecular FormulaC33H51NO6Si
Molecular Weight585.86 g/mol
Exact Mass585.35
IUPAC Name(1R)-1-[(2S,3S,3aS,4S,5S)-3-(hydroxymethyl)-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanol
SMILESCC(C)(C)O[C@H]1[C@@H]2[C@@H](CO)[C@@H]([C@H](O)CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)ON2C[C@@H]1OC(C)(C)C
InChIInChI=1S/C33H51NO6Si/c1-31(2,3)38-27-20-34-28(30(27)39-32(4,5)6)25(21-35)29(40-34)26(36)22-37-41(33(7,8)9,23-16-12-10-13-17-23)24-18-14-11-15-19-24/h10-19,25-30,35-36H,20-22H2,1-9H3/t25-,26-,27+,28+,29+,30-/m1/s1
InChIKeyAWCMHAOTLVUNRC-ZWPZRNDPSA-N
XLogP3.90
TPSA80.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.86
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

(1S,2S,5R,6R,7R,8R)-5-[[dimethyl(2-methylpentan-2-yl)silyl]oxymethyl]-7-[dimethyl(phenyl)silyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6-triol
CID 134883388
[(1S,2S,3S,6S,7S,8S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-6,7-bis[(2-methylpropan-2-yl)oxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2,2-dimethylpropanoate
CID 135015364
(1S)-1-[(3aS,4S,6S,7S,8aS,8bR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-yl]ethane-1,2-diol
CID 135028278
2-[[(2R,8R)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]oxy]ethanol
CID 166137100
(1S)-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]-2-[tert-butyl(diphenyl)silyl]oxyethanol
CID 44220398
(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]-2-[tert-butyl(diphenyl)silyl]oxyethanol
CID 44222737
(1S)-1-[(2R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanol
CID 101486838
(1S)-1-[(2S,3S,3aS,4S)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanol
CID 102251470
tert-butyl-[[(1S,2S,3S,8S,9S)-11,11-dimethyl-3-[(2-methylpropan-2-yl)oxy]-7,10,12-trioxa-6-azatricyclo[6.5.0.02,6]tridecan-9-yl]methoxy]-diphenylsilane
CID 102251471
[(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

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(2S,3S,3aS,4S,5S)-3-(hydroxymethyl)-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanol?
The IUPAC name of (1R)-1-[(2S,3S,3aS,4S,5S)-3-(hydroxymethyl)-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanol (CID 102596223) is (1R)-1-[(2S,3S,3aS,4S,5S)-3-(hydroxymethyl)-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanol.
What is the SMILES notation for (1R)-1-[(2S,3S,3aS,4S,5S)-3-(hydroxymethyl)-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanol?
The canonical SMILES for (1R)-1-[(2S,3S,3aS,4S,5S)-3-(hydroxymethyl)-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanol is CC(C)(C)O[C@H]1[C@@H]2[C@@H](CO)[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 (1R)-1-[(2S,3S,3aS,4S,5S)-3-(hydroxymethyl)-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanol?
The InChIKey is AWCMHAOTLVUNRC-ZWPZRNDPSA-N. The full InChI is InChI=1S/C33H51NO6Si/c1-31(2,3)38-27-20-34-28(30(27)39-32(4,5)6)25(21-35)29(40-34)26(36)22-37-41(33(7,8)9,23-16-12-10-13-17-23)24-18-14-11-15-19-24/h10-19,25-30,35-36H,20-22H2,1-9H3/t25-,26-,27+,28+,29+,30-/m1/s1.
What are the key properties of (1R)-1-[(2S,3S,3aS,4S,5S)-3-(hydroxymethyl)-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanol?
(1R)-1-[(2S,3S,3aS,4S,5S)-3-(hydroxymethyl)-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanol has a molecular weight of 585.86 g/mol, XLogP of 3.90, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(2S,3S,3aS,4S,5S)-3-(hydroxymethyl)-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanol is sourced from PubChem (CID 102596223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).