methyl 2-[(3R,6aS,8S,10aS)-3-hydroxy-1-(3,3,3-trifluoropropyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetate

C15H24F3NO5 — CID 54658052

IUPACmethyl 2-[(3R,6aS,8S,10aS)-3-hydroxy-1-(3,3,3-trifluoropropyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetate
SMILESCOC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2CCC(F)(F)F)O1
InChIInChI=1S/C15H24F3NO5/c1-22-14(21)6-11-2-3-12-13(24-11)9-23-8-10(20)7-19(12)5-4-15(16,17)18/h10-13,20H,2-9H2,1H3/t10-,11+,12+,13-/m1/s1
InChIKeyNGKDTDLAKVOKMV-MROQNXINSA-N
MW355.35 g/mol
LogP1.11
Rot. Bonds4

About methyl 2-[(3R,6aS,8S,10aS)-3-hydroxy-1-(3,3,3-trifluoropropyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetate

methyl 2-[(3R,6aS,8S,10aS)-3-hydroxy-1-(3,3,3-trifluoropropyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetate (PubChem CID 54658052) has the molecular formula C15H24F3NO5 and a molecular weight of 355.35 g/mol. Its IUPAC name is methyl 2-[(3R,6aS,8S,10aS)-3-hydroxy-1-(3,3,3-trifluoropropyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3R,6aS,8S,10aS)-3-hydroxy-1-(3,3,3-trifluoropropyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetate
PubChem CID54658052
Molecular FormulaC15H24F3NO5
Molecular Weight355.35 g/mol
Exact Mass355.16
IUPAC Namemethyl 2-[(3R,6aS,8S,10aS)-3-hydroxy-1-(3,3,3-trifluoropropyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetate
SMILESCOC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2CCC(F)(F)F)O1
InChIInChI=1S/C15H24F3NO5/c1-22-14(21)6-11-2-3-12-13(24-11)9-23-8-10(20)7-19(12)5-4-15(16,17)18/h10-13,20H,2-9H2,1H3/t10-,11+,12+,13-/m1/s1
InChIKeyNGKDTDLAKVOKMV-MROQNXINSA-N
XLogP1.11
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(3R,6aS,8S,10aS)-3-hydroxy-1-(3,3,3-trifluoropropyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,6aS,8S,10aS)-3-hydroxy-1-(3,3,3-trifluoropropyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetate?
The IUPAC name of methyl 2-[(3R,6aS,8S,10aS)-3-hydroxy-1-(3,3,3-trifluoropropyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetate (CID 54658052) is methyl 2-[(3R,6aS,8S,10aS)-3-hydroxy-1-(3,3,3-trifluoropropyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetate.
What is the SMILES notation for methyl 2-[(3R,6aS,8S,10aS)-3-hydroxy-1-(3,3,3-trifluoropropyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetate?
The canonical SMILES for methyl 2-[(3R,6aS,8S,10aS)-3-hydroxy-1-(3,3,3-trifluoropropyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetate is COC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2CCC(F)(F)F)O1.
What is the InChIKey of methyl 2-[(3R,6aS,8S,10aS)-3-hydroxy-1-(3,3,3-trifluoropropyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetate?
The InChIKey is NGKDTDLAKVOKMV-MROQNXINSA-N. The full InChI is InChI=1S/C15H24F3NO5/c1-22-14(21)6-11-2-3-12-13(24-11)9-23-8-10(20)7-19(12)5-4-15(16,17)18/h10-13,20H,2-9H2,1H3/t10-,11+,12+,13-/m1/s1.
What are the key properties of methyl 2-[(3R,6aS,8S,10aS)-3-hydroxy-1-(3,3,3-trifluoropropyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetate?
methyl 2-[(3R,6aS,8S,10aS)-3-hydroxy-1-(3,3,3-trifluoropropyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetate has a molecular weight of 355.35 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R,6aS,8S,10aS)-3-hydroxy-1-(3,3,3-trifluoropropyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetate is sourced from PubChem (CID 54658052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).