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

C23H25NO7 — CID 15170697

IUPACbenzyl (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
SMILESCC(=O)O[C@H]1CN(C(=O)OCc2ccccc2)[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1O
InChIInChI=1S/C23H25NO7/c1-15(25)30-19-12-24(23(27)29-13-16-8-4-2-5-9-16)18-14-28-22(31-21(18)20(19)26)17-10-6-3-7-11-17/h2-11,18-22,26H,12-14H2,1H3/t18-,19+,20-,21-,22-/m1/s1
InChIKeyDIXHZASNRBVUFQ-PVIWCNJMSA-N
MW427.45 g/mol
LogP2.41
Rot. Bonds4

About 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

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 (PubChem CID 15170697) has the molecular formula C23H25NO7 and a molecular weight of 427.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl (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
PubChem CID15170697
Molecular FormulaC23H25NO7
Molecular Weight427.45 g/mol
Exact Mass427.16
IUPAC Namebenzyl (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
SMILESCC(=O)O[C@H]1CN(C(=O)OCc2ccccc2)[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1O
InChIInChI=1S/C23H25NO7/c1-15(25)30-19-12-24(23(27)29-13-16-8-4-2-5-9-16)18-14-28-22(31-21(18)20(19)26)17-10-6-3-7-11-17/h2-11,18-22,26H,12-14H2,1H3/t18-,19+,20-,21-,22-/m1/s1
InChIKeyDIXHZASNRBVUFQ-PVIWCNJMSA-N
XLogP2.41
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Launch Full Analysis

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
benzyl (4S,5S)-4,5-diacetyloxy-2-hydroxy-3,3-dimethylpiperidine-1-carboxylate
CID 11530984
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
(7-acetyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl) acetate
CID 5125864
[(2R,4aR,6S,7R,8S,8aR)-7-acetyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 39355168
benzyl (1R,5R,7S)-7-acetyloxy-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 101390486
[(4aR,7S,8S,8aR)-8-hydroxy-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-7-yl] acetate
CID 10979135
benzyl (1R,4R,7S,8S)-7,8-diacetyloxy-2-phenyl-3-oxa-2,5-diazabicyclo[2.2.2]octane-5-carboxylate
CID 23258331
benzyl (2R,3R,4S,5S)-5-acetyloxy-3-hydroxy-4-[(2R,3R,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)piperidine-1-carboxylate
CID 102021266
benzyl (2S,3S,4R)-3,4-diacetyloxy-2-(4-ethoxycarbonyl-5-methylfuran-2-yl)pyrrolidine-1-carboxylate
CID 101195349
[(3R,4R,6R)-3,4-diacetyloxy-6-[[(6R,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]oxan-2-yl]methyl acetate
CID 135018866

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)O[C@H]1CN(C(=O)OCc2ccccc2)[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1O.
What is the InChIKey of 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?
The InChIKey is DIXHZASNRBVUFQ-PVIWCNJMSA-N. The full InChI is InChI=1S/C23H25NO7/c1-15(25)30-19-12-24(23(27)29-13-16-8-4-2-5-9-16)18-14-28-22(31-21(18)20(19)26)17-10-6-3-7-11-17/h2-11,18-22,26H,12-14H2,1H3/t18-,19+,20-,21-,22-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 427.45 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 15170697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).