6,8,9-tris(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decane

C28H28O6 — CID 3402448

IUPAC6,8,9-tris(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decane
SMILESc1ccc(COC2C3OC4OC2C(OCc2ccccc2)C(O4)C3OCc2ccccc2)cc1
InChIInChI=1S/C28H28O6/c1-4-10-19(11-5-1)16-29-22-25-23(30-17-20-12-6-2-7-13-20)27-24(26(22)33-28(32-25)34-27)31-18-21-14-8-3-9-15-21/h1-15,22-28H,16-18H2
InChIKeyQIKGPDYILNCGHY-UHFFFAOYSA-N
MW460.53 g/mol
LogP4.22
Rot. Bonds9

About 6,8,9-tris(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decane

6,8,9-tris(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decane (PubChem CID 3402448) has the molecular formula C28H28O6 and a molecular weight of 460.53 g/mol. Its IUPAC name is 6,8,9-tris(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decane.

Molecular Properties

Compound Name6,8,9-tris(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decane
PubChem CID3402448
Molecular FormulaC28H28O6
Molecular Weight460.53 g/mol
Exact Mass460.19
IUPAC Name6,8,9-tris(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decane
SMILESc1ccc(COC2C3OC4OC2C(OCc2ccccc2)C(O4)C3OCc2ccccc2)cc1
InChIInChI=1S/C28H28O6/c1-4-10-19(11-5-1)16-29-22-25-23(30-17-20-12-6-2-7-13-20)27-24(26(22)33-28(32-25)34-27)31-18-21-14-8-3-9-15-21/h1-15,22-28H,16-18H2
InChIKeyQIKGPDYILNCGHY-UHFFFAOYSA-N
XLogP4.22
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6,8,9-tris(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decane?
The IUPAC name of 6,8,9-tris(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decane (CID 3402448) is 6,8,9-tris(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decane.
What is the SMILES notation for 6,8,9-tris(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decane?
The canonical SMILES for 6,8,9-tris(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decane is c1ccc(COC2C3OC4OC2C(OCc2ccccc2)C(O4)C3OCc2ccccc2)cc1.
What is the InChIKey of 6,8,9-tris(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decane?
The InChIKey is QIKGPDYILNCGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28O6/c1-4-10-19(11-5-1)16-29-22-25-23(30-17-20-12-6-2-7-13-20)27-24(26(22)33-28(32-25)34-27)31-18-21-14-8-3-9-15-21/h1-15,22-28H,16-18H2.
What are the key properties of 6,8,9-tris(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decane?
6,8,9-tris(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decane has a molecular weight of 460.53 g/mol, XLogP of 4.22, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8,9-tris(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decane is sourced from PubChem (CID 3402448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).