3,5,7,9-tetrahydroxy-3-methyl-6-(1,3,6,9-tetrahydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl)-2,4-dihydroanthracen-1-one

C30H26O10 — CID 71719515

IUPAC3,5,7,9-tetrahydroxy-3-methyl-6-(1,3,6,9-tetrahydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl)-2,4-dihydroanthracen-1-one
SMILESCC1(O)CC(=O)c2c(cc3c(O)c(-c4c(O)cc5cc6c(c(O)c5c4O)C(=O)CC(C)(O)C6)c(O)cc3c2O)C1
InChIInChI=1S/C30H26O10/c1-29(39)7-12-3-11-5-16(31)24(28(38)22(11)27(37)21(12)19(34)10-29)23-17(32)6-15-14(26(23)36)4-13-8-30(2,40)9-18(33)20(13)25(15)35/h3-6,31-32,35-40H,7-10H2,1-2H3
InChIKeyZHEPQFOROQPEPI-UHFFFAOYSA-N
MW546.53 g/mol
LogP3.65
Rot. Bonds1

About 3,5,7,9-tetrahydroxy-3-methyl-6-(1,3,6,9-tetrahydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl)-2,4-dihydroanthracen-1-one

3,5,7,9-tetrahydroxy-3-methyl-6-(1,3,6,9-tetrahydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl)-2,4-dihydroanthracen-1-one (PubChem CID 71719515) has the molecular formula C30H26O10 and a molecular weight of 546.53 g/mol. Its IUPAC name is 3,5,7,9-tetrahydroxy-3-methyl-6-(1,3,6,9-tetrahydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl)-2,4-dihydroanthracen-1-one.

Molecular Properties

Compound Name3,5,7,9-tetrahydroxy-3-methyl-6-(1,3,6,9-tetrahydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl)-2,4-dihydroanthracen-1-one
PubChem CID71719515
Molecular FormulaC30H26O10
Molecular Weight546.53 g/mol
Exact Mass546.15
IUPAC Name3,5,7,9-tetrahydroxy-3-methyl-6-(1,3,6,9-tetrahydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl)-2,4-dihydroanthracen-1-one
SMILESCC1(O)CC(=O)c2c(cc3c(O)c(-c4c(O)cc5cc6c(c(O)c5c4O)C(=O)CC(C)(O)C6)c(O)cc3c2O)C1
InChIInChI=1S/C30H26O10/c1-29(39)7-12-3-11-5-16(31)24(28(38)22(11)27(37)21(12)19(34)10-29)23-17(32)6-15-14(26(23)36)4-13-8-30(2,40)9-18(33)20(13)25(15)35/h3-6,31-32,35-40H,7-10H2,1-2H3
InChIKeyZHEPQFOROQPEPI-UHFFFAOYSA-N
XLogP3.65
TPSA195.98 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.53
LogP ≤ 53.65
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze 3,5,7,9-tetrahydroxy-3-methyl-6-(1,3,6,9-tetrahydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl)-2,4-dihydroanthracen-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,5,7,9-tetrahydroxy-3-methyl-6-(1,3,6,9-tetrahydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl)-2,4-dihydroanthracen-1-one?
The IUPAC name of 3,5,7,9-tetrahydroxy-3-methyl-6-(1,3,6,9-tetrahydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl)-2,4-dihydroanthracen-1-one (CID 71719515) is 3,5,7,9-tetrahydroxy-3-methyl-6-(1,3,6,9-tetrahydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl)-2,4-dihydroanthracen-1-one.
What is the SMILES notation for 3,5,7,9-tetrahydroxy-3-methyl-6-(1,3,6,9-tetrahydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl)-2,4-dihydroanthracen-1-one?
The canonical SMILES for 3,5,7,9-tetrahydroxy-3-methyl-6-(1,3,6,9-tetrahydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl)-2,4-dihydroanthracen-1-one is CC1(O)CC(=O)c2c(cc3c(O)c(-c4c(O)cc5cc6c(c(O)c5c4O)C(=O)CC(C)(O)C6)c(O)cc3c2O)C1.
What is the InChIKey of 3,5,7,9-tetrahydroxy-3-methyl-6-(1,3,6,9-tetrahydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl)-2,4-dihydroanthracen-1-one?
The InChIKey is ZHEPQFOROQPEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26O10/c1-29(39)7-12-3-11-5-16(31)24(28(38)22(11)27(37)21(12)19(34)10-29)23-17(32)6-15-14(26(23)36)4-13-8-30(2,40)9-18(33)20(13)25(15)35/h3-6,31-32,35-40H,7-10H2,1-2H3.
What are the key properties of 3,5,7,9-tetrahydroxy-3-methyl-6-(1,3,6,9-tetrahydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl)-2,4-dihydroanthracen-1-one?
3,5,7,9-tetrahydroxy-3-methyl-6-(1,3,6,9-tetrahydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl)-2,4-dihydroanthracen-1-one has a molecular weight of 546.53 g/mol, XLogP of 3.65, 1 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,7,9-tetrahydroxy-3-methyl-6-(1,3,6,9-tetrahydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl)-2,4-dihydroanthracen-1-one is sourced from PubChem (CID 71719515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).