[(2S,4aS,6R,7S,8R,8aR)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate

C27H26O7 — CID 10623920

IUPAC[(2S,4aS,6R,7S,8R,8aR)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
SMILESO=C(O[C@@H]1[C@H](OCc2ccccc2)O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H]1O)c1ccccc1
InChIInChI=1S/C27H26O7/c28-22-23-21(17-31-26(34-23)20-14-8-3-9-15-20)32-27(30-16-18-10-4-1-5-11-18)24(22)33-25(29)19-12-6-2-7-13-19/h1-15,21-24,26-28H,16-17H2/t21-,22+,23-,24-,26-,27+/m0/s1
InChIKeyLRBSCAUHSLGVKU-ADIOIALBSA-N
MW462.50 g/mol
LogP3.63
Rot. Bonds6

About [(2S,4aS,6R,7S,8R,8aR)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate

[(2S,4aS,6R,7S,8R,8aR)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate (PubChem CID 10623920) has the molecular formula C27H26O7 and a molecular weight of 462.50 g/mol. Its IUPAC name is [(2S,4aS,6R,7S,8R,8aR)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate.

Molecular Properties

Compound Name[(2S,4aS,6R,7S,8R,8aR)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
PubChem CID10623920
Molecular FormulaC27H26O7
Molecular Weight462.50 g/mol
Exact Mass462.17
IUPAC Name[(2S,4aS,6R,7S,8R,8aR)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
SMILESO=C(O[C@@H]1[C@H](OCc2ccccc2)O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H]1O)c1ccccc1
InChIInChI=1S/C27H26O7/c28-22-23-21(17-31-26(34-23)20-14-8-3-9-15-20)32-27(30-16-18-10-4-1-5-11-18)24(22)33-25(29)19-12-6-2-7-13-19/h1-15,21-24,26-28H,16-17H2/t21-,22+,23-,24-,26-,27+/m0/s1
InChIKeyLRBSCAUHSLGVKU-ADIOIALBSA-N
XLogP3.63
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2S,4aS,6R,7S,8R,8aR)-8-hydroxy-2-phenyl-6-phenylmethoxy-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,7R,8S,8aS)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 23394493
[(4aR,6R,7R,8R,8aS)-7-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 14630272
[6-[[benzyl(phenylmethoxycarbonyl)amino]methoxy]-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 122579188
[(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
[(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
[(2R,4aR,6S,7R,8S,8aS)-6-[[(2R,4aR,6R,7R,8S,8aR)-7-benzoyloxy-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 177446296
benzyl 2-[[(4aR,6R,7R,8S,8aR)-8-hydroxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]benzoate
CID 101409465
(2R,4aS,6S,7S,8R,8aR)-2-phenyl-6,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 124552800
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
(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
(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

Frequently Asked Questions

What is the IUPAC name of [(2S,4aS,6R,7S,8R,8aR)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?
The IUPAC name of [(2S,4aS,6R,7S,8R,8aR)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate (CID 10623920) is [(2S,4aS,6R,7S,8R,8aR)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate.
What is the SMILES notation for [(2S,4aS,6R,7S,8R,8aR)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?
The canonical SMILES for [(2S,4aS,6R,7S,8R,8aR)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate is O=C(O[C@@H]1[C@H](OCc2ccccc2)O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H]1O)c1ccccc1.
What is the InChIKey of [(2S,4aS,6R,7S,8R,8aR)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?
The InChIKey is LRBSCAUHSLGVKU-ADIOIALBSA-N. The full InChI is InChI=1S/C27H26O7/c28-22-23-21(17-31-26(34-23)20-14-8-3-9-15-20)32-27(30-16-18-10-4-1-5-11-18)24(22)33-25(29)19-12-6-2-7-13-19/h1-15,21-24,26-28H,16-17H2/t21-,22+,23-,24-,26-,27+/m0/s1.
What are the key properties of [(2S,4aS,6R,7S,8R,8aR)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?
[(2S,4aS,6R,7S,8R,8aR)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate has a molecular weight of 462.50 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4aS,6R,7S,8R,8aR)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate is sourced from PubChem (CID 10623920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).