(1R,3R,4R,5S,6R)-5,6-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,7-dioxabicyclo[2.2.1]heptane

C27H28O5 — CID 14584361

IUPAC(1R,3R,4R,5S,6R)-5,6-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,7-dioxabicyclo[2.2.1]heptane
SMILESc1ccc(COC[C@H]2O[C@@H]3O[C@H]2[C@H](OCc2ccccc2)[C@H]3OCc2ccccc2)cc1
InChIInChI=1S/C27H28O5/c1-4-10-20(11-5-1)16-28-19-23-24-25(29-17-21-12-6-2-7-13-21)26(27(31-23)32-24)30-18-22-14-8-3-9-15-22/h1-15,23-27H,16-19H2/t23-,24-,25+,26-,27-/m1/s1
InChIKeyXECSHKNUIYGKGY-IURCNINISA-N
MW432.52 g/mol
LogP4.50
Rot. Bonds10

About (1R,3R,4R,5S,6R)-5,6-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,7-dioxabicyclo[2.2.1]heptane

(1R,3R,4R,5S,6R)-5,6-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,7-dioxabicyclo[2.2.1]heptane (PubChem CID 14584361) has the molecular formula C27H28O5 and a molecular weight of 432.52 g/mol. Its IUPAC name is (1R,3R,4R,5S,6R)-5,6-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,7-dioxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,3R,4R,5S,6R)-5,6-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,7-dioxabicyclo[2.2.1]heptane
PubChem CID14584361
Molecular FormulaC27H28O5
Molecular Weight432.52 g/mol
Exact Mass432.19
IUPAC Name(1R,3R,4R,5S,6R)-5,6-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,7-dioxabicyclo[2.2.1]heptane
SMILESc1ccc(COC[C@H]2O[C@@H]3O[C@H]2[C@H](OCc2ccccc2)[C@H]3OCc2ccccc2)cc1
InChIInChI=1S/C27H28O5/c1-4-10-20(11-5-1)16-28-19-23-24-25(29-17-21-12-6-2-7-13-21)26(27(31-23)32-24)30-18-22-14-8-3-9-15-22/h1-15,23-27H,16-19H2/t23-,24-,25+,26-,27-/m1/s1
InChIKeyXECSHKNUIYGKGY-IURCNINISA-N
XLogP4.50
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,4R,5S,6R)-5,6-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,7-dioxabicyclo[2.2.1]heptane?
The IUPAC name of (1R,3R,4R,5S,6R)-5,6-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,7-dioxabicyclo[2.2.1]heptane (CID 14584361) is (1R,3R,4R,5S,6R)-5,6-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,7-dioxabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,3R,4R,5S,6R)-5,6-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,7-dioxabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,3R,4R,5S,6R)-5,6-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,7-dioxabicyclo[2.2.1]heptane is c1ccc(COC[C@H]2O[C@@H]3O[C@H]2[C@H](OCc2ccccc2)[C@H]3OCc2ccccc2)cc1.
What is the InChIKey of (1R,3R,4R,5S,6R)-5,6-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,7-dioxabicyclo[2.2.1]heptane?
The InChIKey is XECSHKNUIYGKGY-IURCNINISA-N. The full InChI is InChI=1S/C27H28O5/c1-4-10-20(11-5-1)16-28-19-23-24-25(29-17-21-12-6-2-7-13-21)26(27(31-23)32-24)30-18-22-14-8-3-9-15-22/h1-15,23-27H,16-19H2/t23-,24-,25+,26-,27-/m1/s1.
What are the key properties of (1R,3R,4R,5S,6R)-5,6-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,7-dioxabicyclo[2.2.1]heptane?
(1R,3R,4R,5S,6R)-5,6-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,7-dioxabicyclo[2.2.1]heptane has a molecular weight of 432.52 g/mol, XLogP of 4.50, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4R,5S,6R)-5,6-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,7-dioxabicyclo[2.2.1]heptane is sourced from PubChem (CID 14584361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).