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

C20H26ClNO7 — CID 14890649

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1C[C@H](O)[C@@H](OC(=O)CCl)[C@@H]2OC(c3ccccc3)OC[C@H]21
InChIInChI=1S/C20H26ClNO7/c1-20(2,3)29-19(25)22-10-14(23)17(27-15(24)9-21)16-13(22)11-26-18(28-16)12-7-5-4-6-8-12/h4-8,13-14,16-18,23H,9-11H2,1-3H3/t13-,14+,16-,17-,18?/m1/s1
InChIKeyKXZDRXCRELOTFH-KXLLVGMESA-N
MW427.88 g/mol
LogP2.23
Rot. Bonds3

About 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

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 (PubChem CID 14890649) has the molecular formula C20H26ClNO7 and a molecular weight of 427.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID14890649
Molecular FormulaC20H26ClNO7
Molecular Weight427.88 g/mol
Exact Mass427.14
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1C[C@H](O)[C@@H](OC(=O)CCl)[C@@H]2OC(c3ccccc3)OC[C@H]21
InChIInChI=1S/C20H26ClNO7/c1-20(2,3)29-19(25)22-10-14(23)17(27-15(24)9-21)16-13(22)11-26-18(28-16)12-7-5-4-6-8-12/h4-8,13-14,16-18,23H,9-11H2,1-3H3/t13-,14+,16-,17-,18?/m1/s1
InChIKeyKXZDRXCRELOTFH-KXLLVGMESA-N
XLogP2.23
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.88
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
[(4aR,6S,7R,8S,8aR)-8-(2-chloroacetyl)oxy-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 10505168
tert-butyl (2R,3R)-2,3-diphenylaziridine-1-carboxylate
CID 101106252
tert-butyl (2R,3R,4R)-3,4-diphenyl-2-trimethylsilylpyrrolidine-1-carboxylate
CID 101207425
(1R,4R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptane-3-carboxylic acid
CID 170907049
[(4aR,6R,7R,8S,8aS)-8-(2-chloroacetyl)oxy-6-(9-methoxy-9-oxononoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 22813380
(4S,5R)-4-[(4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 90322628

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1C[C@H](O)[C@@H](OC(=O)CCl)[C@@H]2OC(c3ccccc3)OC[C@H]21.
What is the InChIKey of 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?
The InChIKey is KXZDRXCRELOTFH-KXLLVGMESA-N. The full InChI is InChI=1S/C20H26ClNO7/c1-20(2,3)29-19(25)22-10-14(23)17(27-15(24)9-21)16-13(22)11-26-18(28-16)12-7-5-4-6-8-12/h4-8,13-14,16-18,23H,9-11H2,1-3H3/t13-,14+,16-,17-,18?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 427.88 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 14890649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).