tert-butyl (8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate

C18H25NO6 — CID 46783429

IUPACtert-butyl (8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)[C@@H](O)[C@@H]2OC(c3ccccc3)OCC21
InChIInChI=1S/C18H25NO6/c1-18(2,3)25-17(22)19-9-13(20)14(21)15-12(19)10-23-16(24-15)11-7-5-4-6-8-11/h4-8,12-16,20-21H,9-10H2,1-3H3/t12?,13?,14-,15-,16?/m1/s1
InChIKeyVRFOIPNJKUIHCS-CWCWQXAUSA-N
MW351.40 g/mol
LogP1.44
Rot. Bonds1

About tert-butyl (8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate

tert-butyl (8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate (PubChem CID 46783429) has the molecular formula C18H25NO6 and a molecular weight of 351.40 g/mol. Its IUPAC name is tert-butyl (8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate
PubChem CID46783429
Molecular FormulaC18H25NO6
Molecular Weight351.40 g/mol
Exact Mass351.17
IUPAC Nametert-butyl (8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)[C@@H](O)[C@@H]2OC(c3ccccc3)OCC21
InChIInChI=1S/C18H25NO6/c1-18(2,3)25-17(22)19-9-13(20)14(21)15-12(19)10-23-16(24-15)11-7-5-4-6-8-11/h4-8,12-16,20-21H,9-10H2,1-3H3/t12?,13?,14-,15-,16?/m1/s1
InChIKeyVRFOIPNJKUIHCS-CWCWQXAUSA-N
XLogP1.44
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate with MolForge

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Related Compounds

tert-butyl (4aR,7S,8R,8aR)-8-(2-chloroacetyl)oxy-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate
CID 14890649
tert-butyl (2S,4aR,7R,8S,8aS)-7-acetamido-8-acetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate
CID 98614599
tert-butyl 7-acetamido-8-acetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate
CID 72740713
benzyl (2R,4aR,7S,8R,8aR)-7-acetyloxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate
CID 15170697
tert-butyl (2S)-2-[(1S,2S,5R,6S)-4-oxo-6-phenyl-3-oxabicyclo[3.1.0]hexan-2-yl]aziridine-1-carboxylate
CID 10519409
tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
tert-butyl (2R,3R,4R)-3,4-diphenyl-2-trimethylsilylpyrrolidine-1-carboxylate
CID 101207425
(4S,5R)-4-[(4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 90322628
(4S,5S)-4-[(4S,5S)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 176837277
(5R)-4-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 22309099
(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylazetidine-2-carboxylic acid
CID 171397063
tert-butyl (6aS)-6-hydroxy-1,3,3a,5,6,6a-hexahydropyrrolo[3,2-c][1,2]oxazole-4-carboxylate
CID 68963083

Frequently Asked Questions

What is the IUPAC name of tert-butyl (8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate?
The IUPAC name of tert-butyl (8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate (CID 46783429) is tert-butyl (8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl (8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl (8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CC(O)[C@@H](O)[C@@H]2OC(c3ccccc3)OCC21.
What is the InChIKey of tert-butyl (8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate?
The InChIKey is VRFOIPNJKUIHCS-CWCWQXAUSA-N. The full InChI is InChI=1S/C18H25NO6/c1-18(2,3)25-17(22)19-9-13(20)14(21)15-12(19)10-23-16(24-15)11-7-5-4-6-8-11/h4-8,12-16,20-21H,9-10H2,1-3H3/t12?,13?,14-,15-,16?/m1/s1.
What are the key properties of tert-butyl (8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate?
tert-butyl (8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate has a molecular weight of 351.40 g/mol, XLogP of 1.44, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 46783429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).