[(4aR,8R,8aS)-7-nitro-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate

C15H15NO7 — CID 102224419

IUPAC[(4aR,8R,8aS)-7-nitro-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
SMILESCC(=O)O[C@@H]1C([N+](=O)[O-])=CO[C@@H]2COC(c3ccccc3)O[C@@H]12
InChIInChI=1S/C15H15NO7/c1-9(17)22-13-11(16(18)19)7-20-12-8-21-15(23-14(12)13)10-5-3-2-4-6-10/h2-7,12-15H,8H2,1H3/t12-,13-,14-,15?/m1/s1
InChIKeyFTOJJTOITJLGLO-CBNXCZCTSA-N
MW321.29 g/mol
LogP1.55
Rot. Bonds3

About [(4aR,8R,8aS)-7-nitro-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate

[(4aR,8R,8aS)-7-nitro-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate (PubChem CID 102224419) has the molecular formula C15H15NO7 and a molecular weight of 321.29 g/mol. Its IUPAC name is [(4aR,8R,8aS)-7-nitro-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate.

Molecular Properties

Compound Name[(4aR,8R,8aS)-7-nitro-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
PubChem CID102224419
Molecular FormulaC15H15NO7
Molecular Weight321.29 g/mol
Exact Mass321.08
IUPAC Name[(4aR,8R,8aS)-7-nitro-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
SMILESCC(=O)O[C@@H]1C([N+](=O)[O-])=CO[C@@H]2COC(c3ccccc3)O[C@@H]12
InChIInChI=1S/C15H15NO7/c1-9(17)22-13-11(16(18)19)7-20-12-8-21-15(23-14(12)13)10-5-3-2-4-6-10/h2-7,12-15H,8H2,1H3/t12-,13-,14-,15?/m1/s1
InChIKeyFTOJJTOITJLGLO-CBNXCZCTSA-N
XLogP1.55
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R,4aR,6R,7R,8S,8aR)-8-acetyloxy-6-formyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
CID 11279979
[(4aR,7S,8S,8aR)-8-hydroxy-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-7-yl] acetate
CID 10979135
[(4aR,6S,7R,8S,8aR)-7-acetyloxy-6-methoxy-2-(4-nitrophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 102574234
(7-acetyloxy-6-ethylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl) acetate
CID 20832545
[(2R,4aR,6S,7R,8R,8aR)-7-hydroxy-2-phenyl-6-phenylselanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 11037714
[(2R,4aR,6S,7R,8S,8aS)-8-hydroxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
CID 11338605
(7-acetyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl) acetate
CID 5125864
[(4aR,6S,7R,8S,8aS)-8-hydroxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
CID 101342251
[(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
[(2R,4aR,6R,7S,8S,8aR)-7-acetyloxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 71653974
[(2S,4aR,6S,7R,8R,8aS)-6-ethylsulfanyl-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 11302672
[(4aR,6S,7R,8R,8aS)-7-acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 14483128

Frequently Asked Questions

What is the IUPAC name of [(4aR,8R,8aS)-7-nitro-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?
The IUPAC name of [(4aR,8R,8aS)-7-nitro-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate (CID 102224419) is [(4aR,8R,8aS)-7-nitro-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate.
What is the SMILES notation for [(4aR,8R,8aS)-7-nitro-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?
The canonical SMILES for [(4aR,8R,8aS)-7-nitro-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate is CC(=O)O[C@@H]1C([N+](=O)[O-])=CO[C@@H]2COC(c3ccccc3)O[C@@H]12.
What is the InChIKey of [(4aR,8R,8aS)-7-nitro-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?
The InChIKey is FTOJJTOITJLGLO-CBNXCZCTSA-N. The full InChI is InChI=1S/C15H15NO7/c1-9(17)22-13-11(16(18)19)7-20-12-8-21-15(23-14(12)13)10-5-3-2-4-6-10/h2-7,12-15H,8H2,1H3/t12-,13-,14-,15?/m1/s1.
What are the key properties of [(4aR,8R,8aS)-7-nitro-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?
[(4aR,8R,8aS)-7-nitro-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate has a molecular weight of 321.29 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8R,8aS)-7-nitro-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate is sourced from PubChem (CID 102224419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).