(1R,2S,3R,4S,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane

C35H36O6 — CID 101069372

IUPAC(1R,2S,3R,4S,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane
SMILESc1ccc(COC[C@@]23OC[C@@H](O2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]3OCc2ccccc2)cc1
InChIInChI=1S/C35H36O6/c1-5-13-27(14-6-1)21-36-26-35-34(39-24-30-19-11-4-12-20-30)33(38-23-29-17-9-3-10-18-29)32(31(41-35)25-40-35)37-22-28-15-7-2-8-16-28/h1-20,31-34H,21-26H2/t31-,32+,33-,34+,35-/m1/s1
InChIKeyACHBTVLLFZBZSS-XXSAGVDUSA-N
MW552.67 g/mol
LogP6.08
Rot. Bonds13

About (1R,2S,3R,4S,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane

(1R,2S,3R,4S,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane (PubChem CID 101069372) has the molecular formula C35H36O6 and a molecular weight of 552.67 g/mol. Its IUPAC name is (1R,2S,3R,4S,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,2S,3R,4S,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane
PubChem CID101069372
Molecular FormulaC35H36O6
Molecular Weight552.67 g/mol
Exact Mass552.25
IUPAC Name(1R,2S,3R,4S,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane
SMILESc1ccc(COC[C@@]23OC[C@@H](O2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]3OCc2ccccc2)cc1
InChIInChI=1S/C35H36O6/c1-5-13-27(14-6-1)21-36-26-35-34(39-24-30-19-11-4-12-20-30)33(38-23-29-17-9-3-10-18-29)32(31(41-35)25-40-35)37-22-28-15-7-2-8-16-28/h1-20,31-34H,21-26H2/t31-,32+,33-,34+,35-/m1/s1
InChIKeyACHBTVLLFZBZSS-XXSAGVDUSA-N
XLogP6.08
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.67
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane?
The IUPAC name of (1R,2S,3R,4S,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane (CID 101069372) is (1R,2S,3R,4S,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,2S,3R,4S,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane?
The canonical SMILES for (1R,2S,3R,4S,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane is c1ccc(COC[C@@]23OC[C@@H](O2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]3OCc2ccccc2)cc1.
What is the InChIKey of (1R,2S,3R,4S,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane?
The InChIKey is ACHBTVLLFZBZSS-XXSAGVDUSA-N. The full InChI is InChI=1S/C35H36O6/c1-5-13-27(14-6-1)21-36-26-35-34(39-24-30-19-11-4-12-20-30)33(38-23-29-17-9-3-10-18-29)32(31(41-35)25-40-35)37-22-28-15-7-2-8-16-28/h1-20,31-34H,21-26H2/t31-,32+,33-,34+,35-/m1/s1.
What are the key properties of (1R,2S,3R,4S,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane?
(1R,2S,3R,4S,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane has a molecular weight of 552.67 g/mol, XLogP of 6.08, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane is sourced from PubChem (CID 101069372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).