[(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

C28H26O8 — CID 11834862

IUPAC[(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
SMILESCO[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C28H26O8/c1-31-28-24(35-26(30)19-13-7-3-8-14-19)23(34-25(29)18-11-5-2-6-12-18)22-21(33-28)17-32-27(36-22)20-15-9-4-10-16-20/h2-16,21-24,27-28H,17H2,1H3/t21-,22-,23+,24-,27?,28-/m1/s1
InChIKeyCGMUHSNJRXPSSA-IAXIUWOKSA-N
MW490.51 g/mol
LogP3.92
Rot. Bonds6

About [(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

[(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 (PubChem CID 11834862) has the molecular formula C28H26O8 and a molecular weight of 490.51 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID11834862
Molecular FormulaC28H26O8
Molecular Weight490.51 g/mol
Exact Mass490.16
IUPAC Name[(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
SMILESCO[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C28H26O8/c1-31-28-24(35-26(30)19-13-7-3-8-14-19)23(34-25(29)18-11-5-2-6-12-18)22-21(33-28)17-32-27(36-22)20-15-9-4-10-16-20/h2-16,21-24,27-28H,17H2,1H3/t21-,22-,23+,24-,27?,28-/m1/s1
InChIKeyCGMUHSNJRXPSSA-IAXIUWOKSA-N
XLogP3.92
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(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 with MolForge

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Related Compounds

[(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
[(2R,4aR,6S,7R,8S,8aR)-6-methoxy-8-phenoxycarbothioyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 10885853
[(6S,8aS)-7-benzoyloxy-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 174139244
bis[(4aR,6S,7R,8S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzene-1,2-dicarboxylate
CID 15747822
(2S,4aR,6R,7R,8S,8aS)-6,7,8-trimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 92843937
[(4aR,6S,7R,8S,8aS)-8-hydroxy-6-methoxy-2-(4-nitrophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 132532524
[(2R,3R,4S,5R,6R)-3-[[(2R,4aR,6S,7R,8R,8aR)-7-benzoyloxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4,5-dibenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 11228285
[(2R,3R,4S,5R,6S)-6-[[(4aR,6R,7R,8S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 101244168
O-[(4aR,6S,7R,8S,8aS)-6-methoxy-7-methylsulfanylcarbothioyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] methylsulfanylmethanethioate
CID 177460746
[(4aR,7R,8S,8aR)-7-benzoyloxy-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 102303245
[(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 [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CO[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(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?
The InChIKey is CGMUHSNJRXPSSA-IAXIUWOKSA-N. The full InChI is InChI=1S/C28H26O8/c1-31-28-24(35-26(30)19-13-7-3-8-14-19)23(34-25(29)18-11-5-2-6-12-18)22-21(33-28)17-32-27(36-22)20-15-9-4-10-16-20/h2-16,21-24,27-28H,17H2,1H3/t21-,22-,23+,24-,27?,28-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 490.51 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 11834862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).