2-[1,2,3,4,5,6,7,8-octahydroxy-10-(2,3,4,5,6-pentahydroxyphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran-1,3,4,6,8,9,10,11-octol

C36H22O22 — CID 166019914

About 2-[1,2,3,4,5,6,7,8-octahydroxy-10-(2,3,4,5,6-pentahydroxyphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran-1,3,4,6,8,9,10,11-octol

2-[1,2,3,4,5,6,7,8-octahydroxy-10-(2,3,4,5,6-pentahydroxyphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran-1,3,4,6,8,9,10,11-octol (PubChem CID 166019914) has the molecular formula C36H22O22 and a molecular weight of 806.55 g/mol. Its IUPAC name is 2-[1,2,3,4,5,6,7,8-octahydroxy-10-(2,3,4,5,6-pentahydroxyphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran-1,3,4,6,8,9,10,11-octol.

Molecular Properties

• Compound Name: 2-[1,2,3,4,5,6,7,8-octahydroxy-10-(2,3,4,5,6-pentahydroxyphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran-1,3,4,6,8,9,10,11-octol
• PubChem CID: 166019914
• Molecular Formula: C36H22O22
• Molecular Weight: 806.55 g/mol
• Exact Mass: 806.06
• IUPAC Name: 2-[1,2,3,4,5,6,7,8-octahydroxy-10-(2,3,4,5,6-pentahydroxyphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran-1,3,4,6,8,9,10,11-octol
• SMILES: Oc1cc2c(O)c3oc4c(O)c(O)c(-c5c6c(O)c(O)c(O)c(O)c6c(-c6c(O)c(O)c(O)c(O)c6O)c6c(O)c(O)c(O)c(O)c56)c(O)c4c3c(O)c2c(O)c1O
• InChI: InChI=1S/C36H22O22/c37-3-1-2-4(19(42)16(3)39)17(40)13-14-18(41)11(26(49)34(57)36(14)58-35(13)15(2)38)5-7-9(22(45)29(52)27(50)20(7)43)6(10-8(5)21(44)28(51)30(53)23(10)46)12-24(47)31(54)33(56)32(55)25(12)48/h1,37-57H
• InChIKey: PISIXWHYUNEFCC-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 437.97 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 22
• Rotatable Bonds: 2
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	806.55
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	22

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 2-[1,2,3,4,5,6,7,8-octahydroxy-10-(2,3,4,5,6-pentahydroxyphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran-1,3,4,6,8,9,10,11-octol?

The IUPAC name of 2-[1,2,3,4,5,6,7,8-octahydroxy-10-(2,3,4,5,6-pentahydroxyphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran-1,3,4,6,8,9,10,11-octol (CID 166019914) is 2-[1,2,3,4,5,6,7,8-octahydroxy-10-(2,3,4,5,6-pentahydroxyphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran-1,3,4,6,8,9,10,11-octol.

What is the SMILES notation for 2-[1,2,3,4,5,6,7,8-octahydroxy-10-(2,3,4,5,6-pentahydroxyphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran-1,3,4,6,8,9,10,11-octol?

The canonical SMILES for 2-[1,2,3,4,5,6,7,8-octahydroxy-10-(2,3,4,5,6-pentahydroxyphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran-1,3,4,6,8,9,10,11-octol is Oc1cc2c(O)c3oc4c(O)c(O)c(-c5c6c(O)c(O)c(O)c(O)c6c(-c6c(O)c(O)c(O)c(O)c6O)c6c(O)c(O)c(O)c(O)c56)c(O)c4c3c(O)c2c(O)c1O.

What is the InChIKey of 2-[1,2,3,4,5,6,7,8-octahydroxy-10-(2,3,4,5,6-pentahydroxyphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran-1,3,4,6,8,9,10,11-octol?

The InChIKey is PISIXWHYUNEFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22O22/c37-3-1-2-4(19(42)16(3)39)17(40)13-14-18(41)11(26(49)34(57)36(14)58-35(13)15(2)38)5-7-9(22(45)29(52)27(50)20(7)43)6(10-8(5)21(44)28(51)30(53)23(10)46)12-24(47)31(54)33(56)32(55)25(12)48/h1,37-57H.

What are the key properties of 2-[1,2,3,4,5,6,7,8-octahydroxy-10-(2,3,4,5,6-pentahydroxyphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran-1,3,4,6,8,9,10,11-octol?

2-[1,2,3,4,5,6,7,8-octahydroxy-10-(2,3,4,5,6-pentahydroxyphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran-1,3,4,6,8,9,10,11-octol has a molecular weight of 806.55 g/mol, XLogP of 4.20, 2 rotatable bonds, 21 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1,2,3,4,5,6,7,8-octahydroxy-10-(2,3,4,5,6-pentahydroxyphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran-1,3,4,6,8,9,10,11-octol is sourced from PubChem (CID 166019914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).