3,11-bis(3,4-dihydroxyphenyl)-4,12-dioxapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1,5,7,9(18),10(17),13,15-heptaene-7,15-diol

C28H18O8 — CID 75178413

About 3,11-bis(3,4-dihydroxyphenyl)-4,12-dioxapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1,5,7,9(18),10(17),13,15-heptaene-7,15-diol

3,11-bis(3,4-dihydroxyphenyl)-4,12-dioxapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1,5,7,9(18),10(17),13,15-heptaene-7,15-diol (PubChem CID 75178413) has the molecular formula C28H18O8 and a molecular weight of 482.44 g/mol. Its IUPAC name is 3,11-bis(3,4-dihydroxyphenyl)-4,12-dioxapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1,5,7,9(18),10(17),13,15-heptaene-7,15-diol.

Molecular Properties

• Compound Name: 3,11-bis(3,4-dihydroxyphenyl)-4,12-dioxapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1,5,7,9(18),10(17),13,15-heptaene-7,15-diol
• PubChem CID: 75178413
• Molecular Formula: C28H18O8
• Molecular Weight: 482.44 g/mol
• Exact Mass: 482.10
• IUPAC Name: 3,11-bis(3,4-dihydroxyphenyl)-4,12-dioxapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1,5,7,9(18),10(17),13,15-heptaene-7,15-diol
• SMILES: Oc1cc2c3c(c4cc(O)cc5c4c(c3c1)C(c1ccc(O)c(O)c1)O5)C(c1ccc(O)c(O)c1)O2
• InChI: InChI=1S/C28H18O8/c29-13-7-15-24-22(10-13)36-28(12-2-4-18(32)20(34)6-12)26(24)16-8-14(30)9-21-23(16)25(15)27(35-21)11-1-3-17(31)19(33)5-11/h1-10,27-34H
• InChIKey: GALBTJBRHHLUOS-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 139.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	482.44
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,11-bis(3,4-dihydroxyphenyl)-4,12-dioxapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1,5,7,9(18),10(17),13,15-heptaene-7,15-diol?

The IUPAC name of 3,11-bis(3,4-dihydroxyphenyl)-4,12-dioxapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1,5,7,9(18),10(17),13,15-heptaene-7,15-diol (CID 75178413) is 3,11-bis(3,4-dihydroxyphenyl)-4,12-dioxapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1,5,7,9(18),10(17),13,15-heptaene-7,15-diol.

What is the SMILES notation for 3,11-bis(3,4-dihydroxyphenyl)-4,12-dioxapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1,5,7,9(18),10(17),13,15-heptaene-7,15-diol?

The canonical SMILES for 3,11-bis(3,4-dihydroxyphenyl)-4,12-dioxapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1,5,7,9(18),10(17),13,15-heptaene-7,15-diol is Oc1cc2c3c(c4cc(O)cc5c4c(c3c1)C(c1ccc(O)c(O)c1)O5)C(c1ccc(O)c(O)c1)O2.

What is the InChIKey of 3,11-bis(3,4-dihydroxyphenyl)-4,12-dioxapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1,5,7,9(18),10(17),13,15-heptaene-7,15-diol?

The InChIKey is GALBTJBRHHLUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18O8/c29-13-7-15-24-22(10-13)36-28(12-2-4-18(32)20(34)6-12)26(24)16-8-14(30)9-21-23(16)25(15)27(35-21)11-1-3-17(31)19(33)5-11/h1-10,27-34H.

What are the key properties of 3,11-bis(3,4-dihydroxyphenyl)-4,12-dioxapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1,5,7,9(18),10(17),13,15-heptaene-7,15-diol?

3,11-bis(3,4-dihydroxyphenyl)-4,12-dioxapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1,5,7,9(18),10(17),13,15-heptaene-7,15-diol has a molecular weight of 482.44 g/mol, XLogP of 5.19, 2 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,11-bis(3,4-dihydroxyphenyl)-4,12-dioxapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1,5,7,9(18),10(17),13,15-heptaene-7,15-diol is sourced from PubChem (CID 75178413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).