[(6S,8S,8aS)-8-methyl-2-phenyl-6-[[(2R,5R,6R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl]oxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate

C27H28O9 — CID 88547572

IUPAC[(6S,8S,8aS)-8-methyl-2-phenyl-6-[[(2R,5R,6R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl]oxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
SMILESC[C@@H]1C(OC(=O)c2ccccc2)[C@H](O[C@H]2C3O[C@H]3C3OC[C@H]2O3)OC2COC(c3ccccc3)O[C@H]21
InChIInChI=1S/C27H28O9/c1-14-19-17(12-29-25(35-19)16-10-6-3-7-11-16)32-27(20(14)34-24(28)15-8-4-2-5-9-15)36-21-18-13-30-26(31-18)23-22(21)33-23/h2-11,14,17-23,25-27H,12-13H2,1H3/t14-,17?,18+,19-,20?,21+,22?,23+,25?,26?,27-/m0/s1
InChIKeyGEZXURBZTLKVKZ-REXJKTNGSA-N
MW496.51 g/mol
LogP2.59
Rot. Bonds5

About [(6S,8S,8aS)-8-methyl-2-phenyl-6-[[(2R,5R,6R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl]oxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate

[(6S,8S,8aS)-8-methyl-2-phenyl-6-[[(2R,5R,6R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl]oxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate (PubChem CID 88547572) has the molecular formula C27H28O9 and a molecular weight of 496.51 g/mol. Its IUPAC name is [(6S,8S,8aS)-8-methyl-2-phenyl-6-[[(2R,5R,6R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl]oxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate.

Molecular Properties

Compound Name[(6S,8S,8aS)-8-methyl-2-phenyl-6-[[(2R,5R,6R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl]oxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
PubChem CID88547572
Molecular FormulaC27H28O9
Molecular Weight496.51 g/mol
Exact Mass496.17
IUPAC Name[(6S,8S,8aS)-8-methyl-2-phenyl-6-[[(2R,5R,6R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl]oxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
SMILESC[C@@H]1C(OC(=O)c2ccccc2)[C@H](O[C@H]2C3O[C@H]3C3OC[C@H]2O3)OC2COC(c3ccccc3)O[C@H]21
InChIInChI=1S/C27H28O9/c1-14-19-17(12-29-25(35-19)16-10-6-3-7-11-16)32-27(20(14)34-24(28)15-8-4-2-5-9-15)36-21-18-13-30-26(31-18)23-22(21)33-23/h2-11,14,17-23,25-27H,12-13H2,1H3/t14-,17?,18+,19-,20?,21+,22?,23+,25?,26?,27-/m0/s1
InChIKeyGEZXURBZTLKVKZ-REXJKTNGSA-N
XLogP2.59
TPSA94.21 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.51
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(6S,8S,8aS)-8-methyl-2-phenyl-6-[[(2R,5R,6R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl]oxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate with MolForge

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Related Compounds

[(4aR,6R,7R,8S,8aR)-7-benzoyloxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 11834862
[(1S,2S,4S,5S,6S,7R,9R)-5-benzoyloxy-9-phenyl-3,8,10-trioxatricyclo[5.4.0.02,4]undecan-6-yl] benzoate
CID 23241574
[(8S,8aS)-6-dibutoxyphosphoryloxy-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 118667262
[(2S,3R,6S)-3-[[(4aS,6R,8aR)-7,8-dibenzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4,5-dibenzoyloxy-6-methyloxan-2-yl]methyl benzoate
CID 89003210
[(2S,3S,4R,5R,6S)-6-[[(4aR,7R,8S,8aR)-7-benzoyloxy-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-dibenzoyloxy-2-methyloxan-3-yl] benzoate
CID 100949023
(1S,2R,4R,5S,6S)-5-[[(4aR,6S,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,8,9-trioxatricyclo[4.2.1.02,4]nonane
CID 139367022
[(2R,4aS,6R,7R,8R,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 126968460
[(2S,4aR,6R,7R,8R,8aS)-7-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 11188332
[(4aR,6S,7R,8S,8aR)-6-[[(4aR,6S,7R,8S,8aR)-7-benzoyloxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 132560023
[(3S,4S,6S)-5-benzoyloxy-3,4-dimethyl-6-[[(1R,4R,5R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl]oxy]oxan-2-yl]methyl benzoate;[(3S,4S)-5,6-dibenzoyloxy-3,4-dimethyloxan-2-yl]methyl benzoate;(1R,4R,5R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-ol
CID 160591858
(6R,8R,8aS)-6,8-dimethyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(2S,3R,4S)-4-[[(6R,8S,8aS)-8-hydroxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,5,6-trimethyloxan-3-yl] benzoate;[(2S,3S,4S)-4-hydroxy-2,5,6-trimethyloxan-3-yl] benzoate
CID 158511493
[(6S,8S,8aR)-6-[[(6R,8R,8aR)-7-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-8-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 70822982

Frequently Asked Questions

What is the IUPAC name of [(6S,8S,8aS)-8-methyl-2-phenyl-6-[[(2R,5R,6R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl]oxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?
The IUPAC name of [(6S,8S,8aS)-8-methyl-2-phenyl-6-[[(2R,5R,6R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl]oxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate (CID 88547572) is [(6S,8S,8aS)-8-methyl-2-phenyl-6-[[(2R,5R,6R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl]oxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate.
What is the SMILES notation for [(6S,8S,8aS)-8-methyl-2-phenyl-6-[[(2R,5R,6R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl]oxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?
The canonical SMILES for [(6S,8S,8aS)-8-methyl-2-phenyl-6-[[(2R,5R,6R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl]oxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate is C[C@@H]1C(OC(=O)c2ccccc2)[C@H](O[C@H]2C3O[C@H]3C3OC[C@H]2O3)OC2COC(c3ccccc3)O[C@H]21.
What is the InChIKey of [(6S,8S,8aS)-8-methyl-2-phenyl-6-[[(2R,5R,6R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl]oxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?
The InChIKey is GEZXURBZTLKVKZ-REXJKTNGSA-N. The full InChI is InChI=1S/C27H28O9/c1-14-19-17(12-29-25(35-19)16-10-6-3-7-11-16)32-27(20(14)34-24(28)15-8-4-2-5-9-15)36-21-18-13-30-26(31-18)23-22(21)33-23/h2-11,14,17-23,25-27H,12-13H2,1H3/t14-,17?,18+,19-,20?,21+,22?,23+,25?,26?,27-/m0/s1.
What are the key properties of [(6S,8S,8aS)-8-methyl-2-phenyl-6-[[(2R,5R,6R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl]oxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?
[(6S,8S,8aS)-8-methyl-2-phenyl-6-[[(2R,5R,6R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl]oxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate has a molecular weight of 496.51 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,8S,8aS)-8-methyl-2-phenyl-6-[[(2R,5R,6R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl]oxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate is sourced from PubChem (CID 88547572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).