[(6R,8aS)-7-(1,3-dioxoisoindol-2-yl)-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate

C23H21NO8 — CID 134867179

IUPAC[(6R,8aS)-7-(1,3-dioxoisoindol-2-yl)-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
SMILESCC(=O)OC1C(N2C(=O)c3ccccc3C2=O)[C@H](O)OC2COC(c3ccccc3)O[C@H]21
InChIInChI=1S/C23H21NO8/c1-12(25)30-19-17(24-20(26)14-9-5-6-10-15(14)21(24)27)22(28)31-16-11-29-23(32-18(16)19)13-7-3-2-4-8-13/h2-10,16-19,22-23,28H,11H2,1H3/t16?,17?,18-,19?,22-,23?/m1/s1
InChIKeyMDPDUQBDLVROFB-CAOALPAISA-N
MW439.42 g/mol
LogP1.41
Rot. Bonds3

About [(6R,8aS)-7-(1,3-dioxoisoindol-2-yl)-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate

[(6R,8aS)-7-(1,3-dioxoisoindol-2-yl)-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate (PubChem CID 134867179) has the molecular formula C23H21NO8 and a molecular weight of 439.42 g/mol. Its IUPAC name is [(6R,8aS)-7-(1,3-dioxoisoindol-2-yl)-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate.

Molecular Properties

Compound Name[(6R,8aS)-7-(1,3-dioxoisoindol-2-yl)-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
PubChem CID134867179
Molecular FormulaC23H21NO8
Molecular Weight439.42 g/mol
Exact Mass439.13
IUPAC Name[(6R,8aS)-7-(1,3-dioxoisoindol-2-yl)-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
SMILESCC(=O)OC1C(N2C(=O)c3ccccc3C2=O)[C@H](O)OC2COC(c3ccccc3)O[C@H]21
InChIInChI=1S/C23H21NO8/c1-12(25)30-19-17(24-20(26)14-9-5-6-10-15(14)21(24)27)22(28)31-16-11-29-23(32-18(16)19)13-7-3-2-4-8-13/h2-10,16-19,22-23,28H,11H2,1H3/t16?,17?,18-,19?,22-,23?/m1/s1
InChIKeyMDPDUQBDLVROFB-CAOALPAISA-N
XLogP1.41
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(6R,8aS)-7-(1,3-dioxoisoindol-2-yl)-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate with MolForge

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Related Compounds

[(2R,4aR,6R,7R,8R,8aS)-6-[[(2R,4aR,6R,7R,8R,8aS)-6-[[(2R,4aR,6R,7R,8R,8aS)-7-(1,3-dioxoisoindol-2-yl)-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-oxopentanoate
CID 46217284
[(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
2-[(4aR,6R,7R,8R,8aS)-8-hydroxy-2-phenyl-6-(2-trimethylsilylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione
CID 14215400
[(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
2-[(6S,8R,8aR)-6-ethylsulfanyl-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione
CID 162493083
2-[(2R,4aR,6S,7R,8R,8aS)-8-hydroxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione
CID 10973000
[(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
[(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
(7-acetyloxy-6-ethylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl) acetate
CID 20832545
2-[(6R,7S,8R,8aS)-2-phenyl-6,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione
CID 46780711
2-[(2S,4aR,6R,7R,8R,8aS)-2-phenyl-6,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione
CID 95709871
2-[(2S,4aR,6R,7R,8R,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione
CID 124929739

Frequently Asked Questions

What is the IUPAC name of [(6R,8aS)-7-(1,3-dioxoisoindol-2-yl)-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?
The IUPAC name of [(6R,8aS)-7-(1,3-dioxoisoindol-2-yl)-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate (CID 134867179) is [(6R,8aS)-7-(1,3-dioxoisoindol-2-yl)-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate.
What is the SMILES notation for [(6R,8aS)-7-(1,3-dioxoisoindol-2-yl)-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?
The canonical SMILES for [(6R,8aS)-7-(1,3-dioxoisoindol-2-yl)-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate is CC(=O)OC1C(N2C(=O)c3ccccc3C2=O)[C@H](O)OC2COC(c3ccccc3)O[C@H]21.
What is the InChIKey of [(6R,8aS)-7-(1,3-dioxoisoindol-2-yl)-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?
The InChIKey is MDPDUQBDLVROFB-CAOALPAISA-N. The full InChI is InChI=1S/C23H21NO8/c1-12(25)30-19-17(24-20(26)14-9-5-6-10-15(14)21(24)27)22(28)31-16-11-29-23(32-18(16)19)13-7-3-2-4-8-13/h2-10,16-19,22-23,28H,11H2,1H3/t16?,17?,18-,19?,22-,23?/m1/s1.
What are the key properties of [(6R,8aS)-7-(1,3-dioxoisoindol-2-yl)-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?
[(6R,8aS)-7-(1,3-dioxoisoindol-2-yl)-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate has a molecular weight of 439.42 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,8aS)-7-(1,3-dioxoisoindol-2-yl)-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate is sourced from PubChem (CID 134867179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).