[(1S,2S,4S,5S,6S,7R,9R)-5-benzoyloxy-9-phenyl-3,8,10-trioxatricyclo[5.4.0.02,4]undecan-6-yl] benzoate

C28H24O7 — CID 23241574

IUPAC[(1S,2S,4S,5S,6S,7R,9R)-5-benzoyloxy-9-phenyl-3,8,10-trioxatricyclo[5.4.0.02,4]undecan-6-yl] benzoate
SMILESO=C(O[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@@H]2O[C@H](c3ccccc3)OC[C@H]2[C@@H]2O[C@H]12)c1ccccc1
InChIInChI=1S/C28H24O7/c29-26(17-10-4-1-5-11-17)33-24-22-20(16-31-28(35-22)19-14-8-3-9-15-19)21-23(32-21)25(24)34-27(30)18-12-6-2-7-13-18/h1-15,20-25,28H,16H2/t20-,21-,22+,23-,24-,25-,28+/m0/s1
InChIKeyIVRKDOBLQINWGY-KVPPFYHMSA-N
MW472.49 g/mol
LogP3.95
Rot. Bonds5

About [(1S,2S,4S,5S,6S,7R,9R)-5-benzoyloxy-9-phenyl-3,8,10-trioxatricyclo[5.4.0.02,4]undecan-6-yl] benzoate

[(1S,2S,4S,5S,6S,7R,9R)-5-benzoyloxy-9-phenyl-3,8,10-trioxatricyclo[5.4.0.02,4]undecan-6-yl] benzoate (PubChem CID 23241574) has the molecular formula C28H24O7 and a molecular weight of 472.49 g/mol. Its IUPAC name is [(1S,2S,4S,5S,6S,7R,9R)-5-benzoyloxy-9-phenyl-3,8,10-trioxatricyclo[5.4.0.02,4]undecan-6-yl] benzoate.

Molecular Properties

Compound Name[(1S,2S,4S,5S,6S,7R,9R)-5-benzoyloxy-9-phenyl-3,8,10-trioxatricyclo[5.4.0.02,4]undecan-6-yl] benzoate
PubChem CID23241574
Molecular FormulaC28H24O7
Molecular Weight472.49 g/mol
Exact Mass472.15
IUPAC Name[(1S,2S,4S,5S,6S,7R,9R)-5-benzoyloxy-9-phenyl-3,8,10-trioxatricyclo[5.4.0.02,4]undecan-6-yl] benzoate
SMILESO=C(O[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@@H]2O[C@H](c3ccccc3)OC[C@H]2[C@@H]2O[C@H]12)c1ccccc1
InChIInChI=1S/C28H24O7/c29-26(17-10-4-1-5-11-17)33-24-22-20(16-31-28(35-22)19-14-8-3-9-15-19)21-23(32-21)25(24)34-27(30)18-12-6-2-7-13-18/h1-15,20-25,28H,16H2/t20-,21-,22+,23-,24-,25-,28+/m0/s1
InChIKeyIVRKDOBLQINWGY-KVPPFYHMSA-N
XLogP3.95
TPSA83.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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
[(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
[(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
[(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,8aS)-6-methylsulfanyl-8-(4-oxopentanoyloxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 15281742
(4S,5R)-4-[(4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 90322628
(4S,5R)-4-[(4R,5S)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 102461331
(4S,5S)-4-[(4S,5S)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 176837277
(5R)-4-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 22309099
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,5S,6S,7R,9R)-5-benzoyloxy-9-phenyl-3,8,10-trioxatricyclo[5.4.0.02,4]undecan-6-yl] benzoate?
The IUPAC name of [(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) is [(1S,2S,4S,5S,6S,7R,9R)-5-benzoyloxy-9-phenyl-3,8,10-trioxatricyclo[5.4.0.02,4]undecan-6-yl] benzoate.
What is the SMILES notation for [(1S,2S,4S,5S,6S,7R,9R)-5-benzoyloxy-9-phenyl-3,8,10-trioxatricyclo[5.4.0.02,4]undecan-6-yl] benzoate?
The canonical SMILES for [(1S,2S,4S,5S,6S,7R,9R)-5-benzoyloxy-9-phenyl-3,8,10-trioxatricyclo[5.4.0.02,4]undecan-6-yl] benzoate is O=C(O[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@@H]2O[C@H](c3ccccc3)OC[C@H]2[C@@H]2O[C@H]12)c1ccccc1.
What is the InChIKey of [(1S,2S,4S,5S,6S,7R,9R)-5-benzoyloxy-9-phenyl-3,8,10-trioxatricyclo[5.4.0.02,4]undecan-6-yl] benzoate?
The InChIKey is IVRKDOBLQINWGY-KVPPFYHMSA-N. The full InChI is InChI=1S/C28H24O7/c29-26(17-10-4-1-5-11-17)33-24-22-20(16-31-28(35-22)19-14-8-3-9-15-19)21-23(32-21)25(24)34-27(30)18-12-6-2-7-13-18/h1-15,20-25,28H,16H2/t20-,21-,22+,23-,24-,25-,28+/m0/s1.
What are the key properties of [(1S,2S,4S,5S,6S,7R,9R)-5-benzoyloxy-9-phenyl-3,8,10-trioxatricyclo[5.4.0.02,4]undecan-6-yl] benzoate?
[(1S,2S,4S,5S,6S,7R,9R)-5-benzoyloxy-9-phenyl-3,8,10-trioxatricyclo[5.4.0.02,4]undecan-6-yl] benzoate has a molecular weight of 472.49 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S,5S,6S,7R,9R)-5-benzoyloxy-9-phenyl-3,8,10-trioxatricyclo[5.4.0.02,4]undecan-6-yl] benzoate is sourced from PubChem (CID 23241574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).