(1S,5S,7S,8R)-7-phenyl-8-phenylmethoxy-2,6-dioxabicyclo[3.3.1]nonan-3-one

C20H20O4 — CID 11141881

IUPAC(1S,5S,7S,8R)-7-phenyl-8-phenylmethoxy-2,6-dioxabicyclo[3.3.1]nonan-3-one
SMILESO=C1C[C@@H]2C[C@H](O1)[C@@H](OCc1ccccc1)[C@H](c1ccccc1)O2
InChIInChI=1S/C20H20O4/c21-18-12-16-11-17(24-18)20(22-13-14-7-3-1-4-8-14)19(23-16)15-9-5-2-6-10-15/h1-10,16-17,19-20H,11-13H2/t16-,17-,19-,20+/m0/s1
InChIKeyCIISWYNJYGHKMT-QGZVKYPTSA-N
MW324.38 g/mol
LogP3.42
Rot. Bonds4

About (1S,5S,7S,8R)-7-phenyl-8-phenylmethoxy-2,6-dioxabicyclo[3.3.1]nonan-3-one

(1S,5S,7S,8R)-7-phenyl-8-phenylmethoxy-2,6-dioxabicyclo[3.3.1]nonan-3-one (PubChem CID 11141881) has the molecular formula C20H20O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is (1S,5S,7S,8R)-7-phenyl-8-phenylmethoxy-2,6-dioxabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name(1S,5S,7S,8R)-7-phenyl-8-phenylmethoxy-2,6-dioxabicyclo[3.3.1]nonan-3-one
PubChem CID11141881
Molecular FormulaC20H20O4
Molecular Weight324.38 g/mol
Exact Mass324.14
IUPAC Name(1S,5S,7S,8R)-7-phenyl-8-phenylmethoxy-2,6-dioxabicyclo[3.3.1]nonan-3-one
SMILESO=C1C[C@@H]2C[C@H](O1)[C@@H](OCc1ccccc1)[C@H](c1ccccc1)O2
InChIInChI=1S/C20H20O4/c21-18-12-16-11-17(24-18)20(22-13-14-7-3-1-4-8-14)19(23-16)15-9-5-2-6-10-15/h1-10,16-17,19-20H,11-13H2/t16-,17-,19-,20+/m0/s1
InChIKeyCIISWYNJYGHKMT-QGZVKYPTSA-N
XLogP3.42
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,7S,8R)-7-phenyl-8-phenylmethoxy-2,6-dioxabicyclo[3.3.1]nonan-3-one?
The IUPAC name of (1S,5S,7S,8R)-7-phenyl-8-phenylmethoxy-2,6-dioxabicyclo[3.3.1]nonan-3-one (CID 11141881) is (1S,5S,7S,8R)-7-phenyl-8-phenylmethoxy-2,6-dioxabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for (1S,5S,7S,8R)-7-phenyl-8-phenylmethoxy-2,6-dioxabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for (1S,5S,7S,8R)-7-phenyl-8-phenylmethoxy-2,6-dioxabicyclo[3.3.1]nonan-3-one is O=C1C[C@@H]2C[C@H](O1)[C@@H](OCc1ccccc1)[C@H](c1ccccc1)O2.
What is the InChIKey of (1S,5S,7S,8R)-7-phenyl-8-phenylmethoxy-2,6-dioxabicyclo[3.3.1]nonan-3-one?
The InChIKey is CIISWYNJYGHKMT-QGZVKYPTSA-N. The full InChI is InChI=1S/C20H20O4/c21-18-12-16-11-17(24-18)20(22-13-14-7-3-1-4-8-14)19(23-16)15-9-5-2-6-10-15/h1-10,16-17,19-20H,11-13H2/t16-,17-,19-,20+/m0/s1.
What are the key properties of (1S,5S,7S,8R)-7-phenyl-8-phenylmethoxy-2,6-dioxabicyclo[3.3.1]nonan-3-one?
(1S,5S,7S,8R)-7-phenyl-8-phenylmethoxy-2,6-dioxabicyclo[3.3.1]nonan-3-one has a molecular weight of 324.38 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7S,8R)-7-phenyl-8-phenylmethoxy-2,6-dioxabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 11141881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).