[(1R,2R,3S,4R,5R)-3,4-dibenzoyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] benzoate

C27H22O8 — CID 11465641

IUPAC[(1R,2R,3S,4R,5R)-3,4-dibenzoyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] benzoate
SMILESO=C(O[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@@H]2OC[C@@H](O2)[C@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H22O8/c28-24(17-10-4-1-5-11-17)33-21-20-16-31-27(32-20)23(35-26(30)19-14-8-3-9-15-19)22(21)34-25(29)18-12-6-2-7-13-18/h1-15,20-23,27H,16H2/t20-,21-,22+,23-,27-/m1/s1
InChIKeyPUALUCOESOGESO-GWQOTCSHSA-N
MW474.47 g/mol
LogP3.42
Rot. Bonds6

About [(1R,2R,3S,4R,5R)-3,4-dibenzoyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] benzoate

[(1R,2R,3S,4R,5R)-3,4-dibenzoyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] benzoate (PubChem CID 11465641) has the molecular formula C27H22O8 and a molecular weight of 474.47 g/mol. Its IUPAC name is [(1R,2R,3S,4R,5R)-3,4-dibenzoyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] benzoate.

Molecular Properties

Compound Name[(1R,2R,3S,4R,5R)-3,4-dibenzoyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] benzoate
PubChem CID11465641
Molecular FormulaC27H22O8
Molecular Weight474.47 g/mol
Exact Mass474.13
IUPAC Name[(1R,2R,3S,4R,5R)-3,4-dibenzoyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] benzoate
SMILESO=C(O[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@@H]2OC[C@@H](O2)[C@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H22O8/c28-24(17-10-4-1-5-11-17)33-21-20-16-31-27(32-20)23(35-26(30)19-14-8-3-9-15-19)22(21)34-25(29)18-12-6-2-7-13-18/h1-15,20-23,27H,16H2/t20-,21-,22+,23-,27-/m1/s1
InChIKeyPUALUCOESOGESO-GWQOTCSHSA-N
XLogP3.42
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.47
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4R,5R)-3,4-dibenzoyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] benzoate?
The IUPAC name of [(1R,2R,3S,4R,5R)-3,4-dibenzoyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] benzoate (CID 11465641) is [(1R,2R,3S,4R,5R)-3,4-dibenzoyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] benzoate.
What is the SMILES notation for [(1R,2R,3S,4R,5R)-3,4-dibenzoyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] benzoate?
The canonical SMILES for [(1R,2R,3S,4R,5R)-3,4-dibenzoyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] benzoate is O=C(O[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@@H]2OC[C@@H](O2)[C@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(1R,2R,3S,4R,5R)-3,4-dibenzoyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] benzoate?
The InChIKey is PUALUCOESOGESO-GWQOTCSHSA-N. The full InChI is InChI=1S/C27H22O8/c28-24(17-10-4-1-5-11-17)33-21-20-16-31-27(32-20)23(35-26(30)19-14-8-3-9-15-19)22(21)34-25(29)18-12-6-2-7-13-18/h1-15,20-23,27H,16H2/t20-,21-,22+,23-,27-/m1/s1.
What are the key properties of [(1R,2R,3S,4R,5R)-3,4-dibenzoyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] benzoate?
[(1R,2R,3S,4R,5R)-3,4-dibenzoyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] benzoate has a molecular weight of 474.47 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4R,5R)-3,4-dibenzoyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] benzoate is sourced from PubChem (CID 11465641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).