(1S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-one

C20H20O3 — CID 138514684

IUPAC(1S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-one
SMILESO=C1[C@@H]2OC[C@H](CC1(Cc1ccccc1)Cc1ccccc1)O2
InChIInChI=1S/C20H20O3/c21-18-19-22-14-17(23-19)13-20(18,11-15-7-3-1-4-8-15)12-16-9-5-2-6-10-16/h1-10,17,19H,11-14H2/t17-,19+/m0/s1
InChIKeyYLNONBIAEVXFFF-PKOBYXMFSA-N
MW308.38 g/mol
LogP3.17
Rot. Bonds4

About (1S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-one

(1S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-one (PubChem CID 138514684) has the molecular formula C20H20O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is (1S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-one.

Molecular Properties

Compound Name(1S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-one
PubChem CID138514684
Molecular FormulaC20H20O3
Molecular Weight308.38 g/mol
Exact Mass308.14
IUPAC Name(1S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-one
SMILESO=C1[C@@H]2OC[C@H](CC1(Cc1ccccc1)Cc1ccccc1)O2
InChIInChI=1S/C20H20O3/c21-18-19-22-14-17(23-19)13-20(18,11-15-7-3-1-4-8-15)12-16-9-5-2-6-10-16/h1-10,17,19H,11-14H2/t17-,19+/m0/s1
InChIKeyYLNONBIAEVXFFF-PKOBYXMFSA-N
XLogP3.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-one?
The IUPAC name of (1S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-one (CID 138514684) is (1S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-one.
What is the SMILES notation for (1S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-one?
The canonical SMILES for (1S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-one is O=C1[C@@H]2OC[C@H](CC1(Cc1ccccc1)Cc1ccccc1)O2.
What is the InChIKey of (1S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-one?
The InChIKey is YLNONBIAEVXFFF-PKOBYXMFSA-N. The full InChI is InChI=1S/C20H20O3/c21-18-19-22-14-17(23-19)13-20(18,11-15-7-3-1-4-8-15)12-16-9-5-2-6-10-16/h1-10,17,19H,11-14H2/t17-,19+/m0/s1.
What are the key properties of (1S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-one?
(1S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-one has a molecular weight of 308.38 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-one is sourced from PubChem (CID 138514684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).