Acetic acid 5'-acetoxy-2,2'-diphenyl-(4,4')bi((1,3)dioxanyl)-5-yl ester

C24H26O8 — CID 219725

IUPAC[4-(5-acetyloxy-2-phenyl-1,3-dioxan-4-yl)-2-phenyl-1,3-dioxan-5-yl] acetate
SMILESCC(=O)OC1COC(OC1C2C(COC(O2)C3=CC=CC=C3)OC(=O)C)C4=CC=CC=C4
InChIInChI=1S/C24H26O8/c1-15(25)29-19-13-27-23(17-9-5-3-6-10-17)31-21(19)22-20(30-16(2)26)14-28-24(32-22)18-11-7-4-8-12-18/h3-12,19-24H,13-14H2,1-2H3
InChIKeyPOIACHWXRFNXHC-UHFFFAOYSA-N
MW442.50 g/mol
LogP2.50
Rot. Bonds7

About Acetic acid 5'-acetoxy-2,2'-diphenyl-(4,4')bi((1,3)dioxanyl)-5-yl ester

Acetic acid 5'-acetoxy-2,2'-diphenyl-(4,4')bi((1,3)dioxanyl)-5-yl ester (PubChem CID 219725) has the molecular formula C24H26O8 and a molecular weight of 442.50 g/mol. Its IUPAC name is [4-(5-acetyloxy-2-phenyl-1,3-dioxan-4-yl)-2-phenyl-1,3-dioxan-5-yl] acetate.

Molecular Properties

Compound NameAcetic acid 5'-acetoxy-2,2'-diphenyl-(4,4')bi((1,3)dioxanyl)-5-yl ester
PubChem CID219725
Molecular FormulaC24H26O8
Molecular Weight442.50 g/mol
Exact Mass442.16
IUPAC Name[4-(5-acetyloxy-2-phenyl-1,3-dioxan-4-yl)-2-phenyl-1,3-dioxan-5-yl] acetate
SMILESCC(=O)OC1COC(OC1C2C(COC(O2)C3=CC=CC=C3)OC(=O)C)C4=CC=CC=C4
InChIInChI=1S/C24H26O8/c1-15(25)29-19-13-27-23(17-9-5-3-6-10-17)31-21(19)22-20(30-16(2)26)14-28-24(32-22)18-11-7-4-8-12-18/h3-12,19-24H,13-14H2,1-2H3
InChIKeyPOIACHWXRFNXHC-UHFFFAOYSA-N
XLogP2.50
TPSA89.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity573

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of Acetic acid 5'-acetoxy-2,2'-diphenyl-(4,4')bi((1,3)dioxanyl)-5-yl ester?
The IUPAC name of Acetic acid 5'-acetoxy-2,2'-diphenyl-(4,4')bi((1,3)dioxanyl)-5-yl ester (CID 219725) is [4-(5-acetyloxy-2-phenyl-1,3-dioxan-4-yl)-2-phenyl-1,3-dioxan-5-yl] acetate.
What is the SMILES notation for Acetic acid 5'-acetoxy-2,2'-diphenyl-(4,4')bi((1,3)dioxanyl)-5-yl ester?
The canonical SMILES for Acetic acid 5'-acetoxy-2,2'-diphenyl-(4,4')bi((1,3)dioxanyl)-5-yl ester is CC(=O)OC1COC(OC1C2C(COC(O2)C3=CC=CC=C3)OC(=O)C)C4=CC=CC=C4.
What is the InChIKey of Acetic acid 5'-acetoxy-2,2'-diphenyl-(4,4')bi((1,3)dioxanyl)-5-yl ester?
The InChIKey is POIACHWXRFNXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O8/c1-15(25)29-19-13-27-23(17-9-5-3-6-10-17)31-21(19)22-20(30-16(2)26)14-28-24(32-22)18-11-7-4-8-12-18/h3-12,19-24H,13-14H2,1-2H3.
What are the key properties of Acetic acid 5'-acetoxy-2,2'-diphenyl-(4,4')bi((1,3)dioxanyl)-5-yl ester?
Acetic acid 5'-acetoxy-2,2'-diphenyl-(4,4')bi((1,3)dioxanyl)-5-yl ester has a molecular weight of 442.50 g/mol, XLogP of 2.50, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Acetic acid 5'-acetoxy-2,2'-diphenyl-(4,4')bi((1,3)dioxanyl)-5-yl ester is sourced from PubChem (CID 219725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).