6-[8-[10-(2,3,4,5,6-pentahydroxycyclohexa-1,5-dien-1-yl)anthracen-9-yl]dibenzofuran-3-yl]benzene-1,2,3,4,5-pentol

C38H26O11 — CID 163708943

About 6-[8-[10-(2,3,4,5,6-pentahydroxycyclohexa-1,5-dien-1-yl)anthracen-9-yl]dibenzofuran-3-yl]benzene-1,2,3,4,5-pentol

6-[8-[10-(2,3,4,5,6-pentahydroxycyclohexa-1,5-dien-1-yl)anthracen-9-yl]dibenzofuran-3-yl]benzene-1,2,3,4,5-pentol (PubChem CID 163708943) has the molecular formula C38H26O11 and a molecular weight of 658.62 g/mol. Its IUPAC name is 6-[8-[10-(2,3,4,5,6-pentahydroxycyclohexa-1,5-dien-1-yl)anthracen-9-yl]dibenzofuran-3-yl]benzene-1,2,3,4,5-pentol.

Molecular Properties

• Compound Name: 6-[8-[10-(2,3,4,5,6-pentahydroxycyclohexa-1,5-dien-1-yl)anthracen-9-yl]dibenzofuran-3-yl]benzene-1,2,3,4,5-pentol
• PubChem CID: 163708943
• Molecular Formula: C38H26O11
• Molecular Weight: 658.62 g/mol
• Exact Mass: 658.15
• IUPAC Name: 6-[8-[10-(2,3,4,5,6-pentahydroxycyclohexa-1,5-dien-1-yl)anthracen-9-yl]dibenzofuran-3-yl]benzene-1,2,3,4,5-pentol
• SMILES: OC1=C(O)C(O)C(O)C(O)=C1c1c2ccccc2c(-c2ccc3oc4cc(-c5c(O)c(O)c(O)c(O)c5O)ccc4c3c2)c2ccccc12
• InChI: InChI=1S/C38H26O11/c39-29-26(30(40)34(44)37(47)33(29)43)16-9-11-17-22-13-15(10-12-23(22)49-24(17)14-16)25-18-5-1-3-7-20(18)27(21-8-4-2-6-19(21)25)28-31(41)35(45)38(48)36(46)32(28)42/h1-14,35,38-48H
• InChIKey: KHNCRUVMPUHPQS-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 215.44 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	658.62
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[8-[10-(2,3,4,5,6-pentahydroxycyclohexa-1,5-dien-1-yl)anthracen-9-yl]dibenzofuran-3-yl]benzene-1,2,3,4,5-pentol?

The IUPAC name of 6-[8-[10-(2,3,4,5,6-pentahydroxycyclohexa-1,5-dien-1-yl)anthracen-9-yl]dibenzofuran-3-yl]benzene-1,2,3,4,5-pentol (CID 163708943) is 6-[8-[10-(2,3,4,5,6-pentahydroxycyclohexa-1,5-dien-1-yl)anthracen-9-yl]dibenzofuran-3-yl]benzene-1,2,3,4,5-pentol.

What is the SMILES notation for 6-[8-[10-(2,3,4,5,6-pentahydroxycyclohexa-1,5-dien-1-yl)anthracen-9-yl]dibenzofuran-3-yl]benzene-1,2,3,4,5-pentol?

The canonical SMILES for 6-[8-[10-(2,3,4,5,6-pentahydroxycyclohexa-1,5-dien-1-yl)anthracen-9-yl]dibenzofuran-3-yl]benzene-1,2,3,4,5-pentol is OC1=C(O)C(O)C(O)C(O)=C1c1c2ccccc2c(-c2ccc3oc4cc(-c5c(O)c(O)c(O)c(O)c5O)ccc4c3c2)c2ccccc12.

What is the InChIKey of 6-[8-[10-(2,3,4,5,6-pentahydroxycyclohexa-1,5-dien-1-yl)anthracen-9-yl]dibenzofuran-3-yl]benzene-1,2,3,4,5-pentol?

The InChIKey is KHNCRUVMPUHPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26O11/c39-29-26(30(40)34(44)37(47)33(29)43)16-9-11-17-22-13-15(10-12-23(22)49-24(17)14-16)25-18-5-1-3-7-20(18)27(21-8-4-2-6-19(21)25)28-31(41)35(45)38(48)36(46)32(28)42/h1-14,35,38-48H.

What are the key properties of 6-[8-[10-(2,3,4,5,6-pentahydroxycyclohexa-1,5-dien-1-yl)anthracen-9-yl]dibenzofuran-3-yl]benzene-1,2,3,4,5-pentol?

6-[8-[10-(2,3,4,5,6-pentahydroxycyclohexa-1,5-dien-1-yl)anthracen-9-yl]dibenzofuran-3-yl]benzene-1,2,3,4,5-pentol has a molecular weight of 658.62 g/mol, XLogP of 7.09, 3 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[8-[10-(2,3,4,5,6-pentahydroxycyclohexa-1,5-dien-1-yl)anthracen-9-yl]dibenzofuran-3-yl]benzene-1,2,3,4,5-pentol is sourced from PubChem (CID 163708943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).