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

C34H26O8 — CID 44623463

IUPACbis(2-phenylethyl) 4,5,10-trihydroxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene-15,16-dicarboxylate
SMILESO=C(OCCc1ccccc1)c1cc2ccc(O)c3c2c(c1C(=O)OCCc1ccccc1)-c1cc(O)c(O)cc1O3
InChIInChI=1S/C34H26O8/c35-25-12-11-22-17-24(33(38)40-15-13-20-7-3-1-4-8-20)31(34(39)41-16-14-21-9-5-2-6-10-21)30-23-18-26(36)27(37)19-28(23)42-32(25)29(22)30/h1-12,17-19,35-37H,13-16H2
InChIKeyQNAMZKYXGYBYOC-UHFFFAOYSA-N
MW562.57 g/mol
LogP6.53
Rot. Bonds8

About bis(2-phenylethyl) 4,5,10-trihydroxy-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-trihydroxy-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 44623463) has the molecular formula C34H26O8 and a molecular weight of 562.57 g/mol. Its IUPAC name is bis(2-phenylethyl) 4,5,10-trihydroxy-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-trihydroxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene-15,16-dicarboxylate
PubChem CID44623463
Molecular FormulaC34H26O8
Molecular Weight562.57 g/mol
Exact Mass562.16
IUPAC Namebis(2-phenylethyl) 4,5,10-trihydroxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene-15,16-dicarboxylate
SMILESO=C(OCCc1ccccc1)c1cc2ccc(O)c3c2c(c1C(=O)OCCc1ccccc1)-c1cc(O)c(O)cc1O3
InChIInChI=1S/C34H26O8/c35-25-12-11-22-17-24(33(38)40-15-13-20-7-3-1-4-8-20)31(34(39)41-16-14-21-9-5-2-6-10-21)30-23-18-26(36)27(37)19-28(23)42-32(25)29(22)30/h1-12,17-19,35-37H,13-16H2
InChIKeyQNAMZKYXGYBYOC-UHFFFAOYSA-N
XLogP6.53
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.57
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze bis(2-phenylethyl) 4,5,10-trihydroxy-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-trihydroxy-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-trihydroxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene-15,16-dicarboxylate (CID 44623463) is bis(2-phenylethyl) 4,5,10-trihydroxy-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-trihydroxy-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-trihydroxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene-15,16-dicarboxylate is O=C(OCCc1ccccc1)c1cc2ccc(O)c3c2c(c1C(=O)OCCc1ccccc1)-c1cc(O)c(O)cc1O3.
What is the InChIKey of bis(2-phenylethyl) 4,5,10-trihydroxy-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 QNAMZKYXGYBYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26O8/c35-25-12-11-22-17-24(33(38)40-15-13-20-7-3-1-4-8-20)31(34(39)41-16-14-21-9-5-2-6-10-21)30-23-18-26(36)27(37)19-28(23)42-32(25)29(22)30/h1-12,17-19,35-37H,13-16H2.
What are the key properties of bis(2-phenylethyl) 4,5,10-trihydroxy-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-trihydroxy-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 562.57 g/mol, XLogP of 6.53, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-phenylethyl) 4,5,10-trihydroxy-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 44623463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).