[3,4-dihydroxy-2,5-bis(4-hydroxyphenyl)-6-(2-phenylacetyl)oxyphenyl] 2-phenylacetate

C34H26O8 — CID 11563133

IUPAC[3,4-dihydroxy-2,5-bis(4-hydroxyphenyl)-6-(2-phenylacetyl)oxyphenyl] 2-phenylacetate
SMILESO=C(Cc1ccccc1)Oc1c(OC(=O)Cc2ccccc2)c(-c2ccc(O)cc2)c(O)c(O)c1-c1ccc(O)cc1
InChIInChI=1S/C34H26O8/c35-25-15-11-23(12-16-25)29-31(39)32(40)30(24-13-17-26(36)18-14-24)34(42-28(38)20-22-9-5-2-6-10-22)33(29)41-27(37)19-21-7-3-1-4-8-21/h1-18,35-36,39-40H,19-20H2
InChIKeyNOJUKCRPSUMHQQ-UHFFFAOYSA-N
MW562.57 g/mol
LogP6.14
Rot. Bonds8

About [3,4-dihydroxy-2,5-bis(4-hydroxyphenyl)-6-(2-phenylacetyl)oxyphenyl] 2-phenylacetate

[3,4-dihydroxy-2,5-bis(4-hydroxyphenyl)-6-(2-phenylacetyl)oxyphenyl] 2-phenylacetate (PubChem CID 11563133) has the molecular formula C34H26O8 and a molecular weight of 562.57 g/mol. Its IUPAC name is [3,4-dihydroxy-2,5-bis(4-hydroxyphenyl)-6-(2-phenylacetyl)oxyphenyl] 2-phenylacetate.

Molecular Properties

Compound Name[3,4-dihydroxy-2,5-bis(4-hydroxyphenyl)-6-(2-phenylacetyl)oxyphenyl] 2-phenylacetate
PubChem CID11563133
Molecular FormulaC34H26O8
Molecular Weight562.57 g/mol
Exact Mass562.16
IUPAC Name[3,4-dihydroxy-2,5-bis(4-hydroxyphenyl)-6-(2-phenylacetyl)oxyphenyl] 2-phenylacetate
SMILESO=C(Cc1ccccc1)Oc1c(OC(=O)Cc2ccccc2)c(-c2ccc(O)cc2)c(O)c(O)c1-c1ccc(O)cc1
InChIInChI=1S/C34H26O8/c35-25-15-11-23(12-16-25)29-31(39)32(40)30(24-13-17-26(36)18-14-24)34(42-28(38)20-22-9-5-2-6-10-22)33(29)41-27(37)19-21-7-3-1-4-8-21/h1-18,35-36,39-40H,19-20H2
InChIKeyNOJUKCRPSUMHQQ-UHFFFAOYSA-N
XLogP6.14
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.57
LogP ≤ 56.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,4-dihydroxy-2,5-bis(4-hydroxyphenyl)-6-(2-phenylacetyl)oxyphenyl] 2-phenylacetate?
The IUPAC name of [3,4-dihydroxy-2,5-bis(4-hydroxyphenyl)-6-(2-phenylacetyl)oxyphenyl] 2-phenylacetate (CID 11563133) is [3,4-dihydroxy-2,5-bis(4-hydroxyphenyl)-6-(2-phenylacetyl)oxyphenyl] 2-phenylacetate.
What is the SMILES notation for [3,4-dihydroxy-2,5-bis(4-hydroxyphenyl)-6-(2-phenylacetyl)oxyphenyl] 2-phenylacetate?
The canonical SMILES for [3,4-dihydroxy-2,5-bis(4-hydroxyphenyl)-6-(2-phenylacetyl)oxyphenyl] 2-phenylacetate is O=C(Cc1ccccc1)Oc1c(OC(=O)Cc2ccccc2)c(-c2ccc(O)cc2)c(O)c(O)c1-c1ccc(O)cc1.
What is the InChIKey of [3,4-dihydroxy-2,5-bis(4-hydroxyphenyl)-6-(2-phenylacetyl)oxyphenyl] 2-phenylacetate?
The InChIKey is NOJUKCRPSUMHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26O8/c35-25-15-11-23(12-16-25)29-31(39)32(40)30(24-13-17-26(36)18-14-24)34(42-28(38)20-22-9-5-2-6-10-22)33(29)41-27(37)19-21-7-3-1-4-8-21/h1-18,35-36,39-40H,19-20H2.
What are the key properties of [3,4-dihydroxy-2,5-bis(4-hydroxyphenyl)-6-(2-phenylacetyl)oxyphenyl] 2-phenylacetate?
[3,4-dihydroxy-2,5-bis(4-hydroxyphenyl)-6-(2-phenylacetyl)oxyphenyl] 2-phenylacetate has a molecular weight of 562.57 g/mol, XLogP of 6.14, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-dihydroxy-2,5-bis(4-hydroxyphenyl)-6-(2-phenylacetyl)oxyphenyl] 2-phenylacetate is sourced from PubChem (CID 11563133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).