2,8-dihydroxy-6-methoxy-3-methyl-1,5-bis(4,5,6,7,8-pentahydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5H-anthracen-1-yl)anthracene-9,10-dione

C48H40O21 — CID 163092011

About 2,8-dihydroxy-6-methoxy-3-methyl-1,5-bis(4,5,6,7,8-pentahydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5H-anthracen-1-yl)anthracene-9,10-dione

2,8-dihydroxy-6-methoxy-3-methyl-1,5-bis(4,5,6,7,8-pentahydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5H-anthracen-1-yl)anthracene-9,10-dione (PubChem CID 163092011) has the molecular formula C48H40O21 and a molecular weight of 952.83 g/mol. Its IUPAC name is 2,8-dihydroxy-6-methoxy-3-methyl-1,5-bis(4,5,6,7,8-pentahydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5H-anthracen-1-yl)anthracene-9,10-dione.

Molecular Properties

• Compound Name: 2,8-dihydroxy-6-methoxy-3-methyl-1,5-bis(4,5,6,7,8-pentahydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5H-anthracen-1-yl)anthracene-9,10-dione
• PubChem CID: 163092011
• Molecular Formula: C48H40O21
• Molecular Weight: 952.83 g/mol
• Exact Mass: 952.21
• IUPAC Name: 2,8-dihydroxy-6-methoxy-3-methyl-1,5-bis(4,5,6,7,8-pentahydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5H-anthracen-1-yl)anthracene-9,10-dione
• SMILES: COc1cc(O)c2c(c1-c1c(OC)cc(O)c3c1C(=O)c1cc(C)c(O)c(-c4c(OC)cc(O)c5c4C(=O)C4=C(C5=O)C(O)C(O)C(C)(O)C4O)c1C3=O)C(=O)C1=C(C2=O)C(O)C(O)C(C)(O)C1O
• InChI: InChI=1S/C48H40O21/c1-11-7-12-19(26(34(11)52)25-18(69-6)10-15(51)22-29(25)40(58)33-31(38(22)56)42(60)46(64)48(3,66)44(33)62)36(54)20-13(49)8-16(67-4)23(27(20)35(12)53)24-17(68-5)9-14(50)21-28(24)39(57)32-30(37(21)55)41(59)45(63)47(2,65)43(32)61/h7-10,41-46,49-52,59-66H,1-6H3
• InChIKey: LYUMKSDIGKNADO-UHFFFAOYSA-N
• XLogP: -0.00
• TPSA: 372.87 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 21
• Rotatable Bonds: 5
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	952.83
LogP ≤ 5	-0.00
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,8-dihydroxy-6-methoxy-3-methyl-1,5-bis(4,5,6,7,8-pentahydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5H-anthracen-1-yl)anthracene-9,10-dione?

The IUPAC name of 2,8-dihydroxy-6-methoxy-3-methyl-1,5-bis(4,5,6,7,8-pentahydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5H-anthracen-1-yl)anthracene-9,10-dione (CID 163092011) is 2,8-dihydroxy-6-methoxy-3-methyl-1,5-bis(4,5,6,7,8-pentahydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5H-anthracen-1-yl)anthracene-9,10-dione.

What is the SMILES notation for 2,8-dihydroxy-6-methoxy-3-methyl-1,5-bis(4,5,6,7,8-pentahydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5H-anthracen-1-yl)anthracene-9,10-dione?

The canonical SMILES for 2,8-dihydroxy-6-methoxy-3-methyl-1,5-bis(4,5,6,7,8-pentahydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5H-anthracen-1-yl)anthracene-9,10-dione is COc1cc(O)c2c(c1-c1c(OC)cc(O)c3c1C(=O)c1cc(C)c(O)c(-c4c(OC)cc(O)c5c4C(=O)C4=C(C5=O)C(O)C(O)C(C)(O)C4O)c1C3=O)C(=O)C1=C(C2=O)C(O)C(O)C(C)(O)C1O.

What is the InChIKey of 2,8-dihydroxy-6-methoxy-3-methyl-1,5-bis(4,5,6,7,8-pentahydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5H-anthracen-1-yl)anthracene-9,10-dione?

The InChIKey is LYUMKSDIGKNADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H40O21/c1-11-7-12-19(26(34(11)52)25-18(69-6)10-15(51)22-29(25)40(58)33-31(38(22)56)42(60)46(64)48(3,66)44(33)62)36(54)20-13(49)8-16(67-4)23(27(20)35(12)53)24-17(68-5)9-14(50)21-28(24)39(57)32-30(37(21)55)41(59)45(63)47(2,65)43(32)61/h7-10,41-46,49-52,59-66H,1-6H3.

What are the key properties of 2,8-dihydroxy-6-methoxy-3-methyl-1,5-bis(4,5,6,7,8-pentahydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5H-anthracen-1-yl)anthracene-9,10-dione?

2,8-dihydroxy-6-methoxy-3-methyl-1,5-bis(4,5,6,7,8-pentahydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5H-anthracen-1-yl)anthracene-9,10-dione has a molecular weight of 952.83 g/mol, XLogP of -0.00, 5 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2,8-dihydroxy-6-methoxy-3-methyl-1,5-bis(4,5,6,7,8-pentahydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5H-anthracen-1-yl)anthracene-9,10-dione is sourced from PubChem (CID 163092011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).