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

C20H39NO6 — CID 71518966

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

(3S)-4-[(2S,3aS,4S,5S,6S)-2-(2-hydroxyethyl)-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-6-yl]butane-1,3-diol (PubChem CID 71518966) has the molecular formula C20H39NO6 and a molecular weight of 389.53 g/mol. Its IUPAC name is (3S)-4-[(2S,3aS,4S,5S,6S)-2-(2-hydroxyethyl)-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-6-yl]butane-1,3-diol.

Molecular Properties

• Compound Name: (3S)-4-[(2S,3aS,4S,5S,6S)-2-(2-hydroxyethyl)-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-6-yl]butane-1,3-diol
• PubChem CID: 71518966
• Molecular Formula: C20H39NO6
• Molecular Weight: 389.53 g/mol
• Exact Mass: 389.28
• IUPAC Name: (3S)-4-[(2S,3aS,4S,5S,6S)-2-(2-hydroxyethyl)-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-6-yl]butane-1,3-diol
• SMILES: CC(C)(C)O[C@@H]1[C@@H](OC(C)(C)C)[C@@H]2C[C@@H](CCO)ON2[C@H]1C[C@H](O)CCO
• InChI: InChI=1S/C20H39NO6/c1-19(2,3)25-17-15(11-13(24)7-9-22)21-16(12-14(27-21)8-10-23)18(17)26-20(4,5)6/h13-18,22-24H,7-12H2,1-6H3/t13-,14-,15+,16+,17+,18+/m1/s1
• InChIKey: ATJAJUTVDJNZFG-ZMSHIADSSA-N
• XLogP: 1.63
• TPSA: 91.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.53
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(2S,3aS,4S,5S,6S)-2-(2-hydroxyethyl)-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-6-yl]butane-1,3-diol?

The IUPAC name of (3S)-4-[(2S,3aS,4S,5S,6S)-2-(2-hydroxyethyl)-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-6-yl]butane-1,3-diol (CID 71518966) is (3S)-4-[(2S,3aS,4S,5S,6S)-2-(2-hydroxyethyl)-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-6-yl]butane-1,3-diol.

What is the SMILES notation for (3S)-4-[(2S,3aS,4S,5S,6S)-2-(2-hydroxyethyl)-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-6-yl]butane-1,3-diol?

The canonical SMILES for (3S)-4-[(2S,3aS,4S,5S,6S)-2-(2-hydroxyethyl)-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-6-yl]butane-1,3-diol is CC(C)(C)O[C@@H]1[C@@H](OC(C)(C)C)[C@@H]2C[C@@H](CCO)ON2[C@H]1C[C@H](O)CCO.

What is the InChIKey of (3S)-4-[(2S,3aS,4S,5S,6S)-2-(2-hydroxyethyl)-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-6-yl]butane-1,3-diol?

The InChIKey is ATJAJUTVDJNZFG-ZMSHIADSSA-N. The full InChI is InChI=1S/C20H39NO6/c1-19(2,3)25-17-15(11-13(24)7-9-22)21-16(12-14(27-21)8-10-23)18(17)26-20(4,5)6/h13-18,22-24H,7-12H2,1-6H3/t13-,14-,15+,16+,17+,18+/m1/s1.

What are the key properties of (3S)-4-[(2S,3aS,4S,5S,6S)-2-(2-hydroxyethyl)-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-6-yl]butane-1,3-diol?

(3S)-4-[(2S,3aS,4S,5S,6S)-2-(2-hydroxyethyl)-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-6-yl]butane-1,3-diol has a molecular weight of 389.53 g/mol, XLogP of 1.63, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[(2S,3aS,4S,5S,6S)-2-(2-hydroxyethyl)-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-6-yl]butane-1,3-diol is sourced from PubChem (CID 71518966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).