2-[(2S,3aS,4S,5S)-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]ethanol

C16H31NO4 — CID 11012076

IUPAC2-[(2S,3aS,4S,5S)-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]ethanol
SMILESCC(C)(C)O[C@@H]1[C@@H](OC(C)(C)C)CN2O[C@H](CCO)C[C@@H]12
InChIInChI=1S/C16H31NO4/c1-15(2,3)19-13-10-17-12(9-11(21-17)7-8-18)14(13)20-16(4,5)6/h11-14,18H,7-10H2,1-6H3/t11-,12+,13+,14+/m1/s1
InChIKeySVSYUVVEIJFSOU-RFGFWPKPSA-N
MW301.43 g/mol
LogP2.12
Rot. Bonds4

About 2-[(2S,3aS,4S,5S)-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]ethanol

2-[(2S,3aS,4S,5S)-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]ethanol (PubChem CID 11012076) has the molecular formula C16H31NO4 and a molecular weight of 301.43 g/mol. Its IUPAC name is 2-[(2S,3aS,4S,5S)-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2S,3aS,4S,5S)-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]ethanol
PubChem CID11012076
Molecular FormulaC16H31NO4
Molecular Weight301.43 g/mol
Exact Mass301.23
IUPAC Name2-[(2S,3aS,4S,5S)-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]ethanol
SMILESCC(C)(C)O[C@@H]1[C@@H](OC(C)(C)C)CN2O[C@H](CCO)C[C@@H]12
InChIInChI=1S/C16H31NO4/c1-15(2,3)19-13-10-17-12(9-11(21-17)7-8-18)14(13)20-16(4,5)6/h11-14,18H,7-10H2,1-6H3/t11-,12+,13+,14+/m1/s1
InChIKeySVSYUVVEIJFSOU-RFGFWPKPSA-N
XLogP2.12
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(2S,3aS,4S,5S)-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3aS,4S,5S)-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]ethanol?
The IUPAC name of 2-[(2S,3aS,4S,5S)-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]ethanol (CID 11012076) is 2-[(2S,3aS,4S,5S)-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]ethanol.
What is the SMILES notation for 2-[(2S,3aS,4S,5S)-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]ethanol?
The canonical SMILES for 2-[(2S,3aS,4S,5S)-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]ethanol is CC(C)(C)O[C@@H]1[C@@H](OC(C)(C)C)CN2O[C@H](CCO)C[C@@H]12.
What is the InChIKey of 2-[(2S,3aS,4S,5S)-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]ethanol?
The InChIKey is SVSYUVVEIJFSOU-RFGFWPKPSA-N. The full InChI is InChI=1S/C16H31NO4/c1-15(2,3)19-13-10-17-12(9-11(21-17)7-8-18)14(13)20-16(4,5)6/h11-14,18H,7-10H2,1-6H3/t11-,12+,13+,14+/m1/s1.
What are the key properties of 2-[(2S,3aS,4S,5S)-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]ethanol?
2-[(2S,3aS,4S,5S)-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]ethanol has a molecular weight of 301.43 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3aS,4S,5S)-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]ethanol is sourced from PubChem (CID 11012076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).