bis(2-phenylethyl) 4,5,10-triacetyloxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene-15,16-dicarboxylate

C40H32O11 — CID 44623464

IUPACbis(2-phenylethyl) 4,5,10-triacetyloxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene-15,16-dicarboxylate
SMILESCC(=O)Oc1cc2c(cc1OC(C)=O)-c1c(C(=O)OCCc3ccccc3)c(C(=O)OCCc3ccccc3)cc3ccc(OC(C)=O)c(c13)O2
InChIInChI=1S/C40H32O11/c1-23(41)48-31-15-14-28-20-30(39(44)46-18-16-26-10-6-4-7-11-26)37(40(45)47-19-17-27-12-8-5-9-13-27)36-29-21-33(49-24(2)42)34(50-25(3)43)22-32(29)51-38(31)35(28)36/h4-15,20-22H,16-19H2,1-3H3
InChIKeyLFPUYCXPVBWHAO-UHFFFAOYSA-N
MW688.69 g/mol
LogP7.19
Rot. Bonds11

About bis(2-phenylethyl) 4,5,10-triacetyloxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene-15,16-dicarboxylate

bis(2-phenylethyl) 4,5,10-triacetyloxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene-15,16-dicarboxylate (PubChem CID 44623464) has the molecular formula C40H32O11 and a molecular weight of 688.69 g/mol. Its IUPAC name is bis(2-phenylethyl) 4,5,10-triacetyloxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene-15,16-dicarboxylate.

Molecular Properties

Compound Namebis(2-phenylethyl) 4,5,10-triacetyloxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene-15,16-dicarboxylate
PubChem CID44623464
Molecular FormulaC40H32O11
Molecular Weight688.69 g/mol
Exact Mass688.19
IUPAC Namebis(2-phenylethyl) 4,5,10-triacetyloxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene-15,16-dicarboxylate
SMILESCC(=O)Oc1cc2c(cc1OC(C)=O)-c1c(C(=O)OCCc3ccccc3)c(C(=O)OCCc3ccccc3)cc3ccc(OC(C)=O)c(c13)O2
InChIInChI=1S/C40H32O11/c1-23(41)48-31-15-14-28-20-30(39(44)46-18-16-26-10-6-4-7-11-26)37(40(45)47-19-17-27-12-8-5-9-13-27)36-29-21-33(49-24(2)42)34(50-25(3)43)22-32(29)51-38(31)35(28)36/h4-15,20-22H,16-19H2,1-3H3
InChIKeyLFPUYCXPVBWHAO-UHFFFAOYSA-N
XLogP7.19
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500688.69
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze bis(2-phenylethyl) 4,5,10-triacetyloxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene-15,16-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(2-phenylethyl) 4,5,10-triacetyloxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene-15,16-dicarboxylate?
The IUPAC name of bis(2-phenylethyl) 4,5,10-triacetyloxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene-15,16-dicarboxylate (CID 44623464) is bis(2-phenylethyl) 4,5,10-triacetyloxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene-15,16-dicarboxylate.
What is the SMILES notation for bis(2-phenylethyl) 4,5,10-triacetyloxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene-15,16-dicarboxylate?
The canonical SMILES for bis(2-phenylethyl) 4,5,10-triacetyloxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene-15,16-dicarboxylate is CC(=O)Oc1cc2c(cc1OC(C)=O)-c1c(C(=O)OCCc3ccccc3)c(C(=O)OCCc3ccccc3)cc3ccc(OC(C)=O)c(c13)O2.
What is the InChIKey of bis(2-phenylethyl) 4,5,10-triacetyloxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene-15,16-dicarboxylate?
The InChIKey is LFPUYCXPVBWHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32O11/c1-23(41)48-31-15-14-28-20-30(39(44)46-18-16-26-10-6-4-7-11-26)37(40(45)47-19-17-27-12-8-5-9-13-27)36-29-21-33(49-24(2)42)34(50-25(3)43)22-32(29)51-38(31)35(28)36/h4-15,20-22H,16-19H2,1-3H3.
What are the key properties of bis(2-phenylethyl) 4,5,10-triacetyloxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene-15,16-dicarboxylate?
bis(2-phenylethyl) 4,5,10-triacetyloxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene-15,16-dicarboxylate has a molecular weight of 688.69 g/mol, XLogP of 7.19, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-phenylethyl) 4,5,10-triacetyloxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene-15,16-dicarboxylate is sourced from PubChem (CID 44623464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).