1,4,8-trihydroxy-6-methyl-2-(1,4,8-trihydroxy-6-methyl-9,10-dioxoanthracen-2-yl)anthracene-9,10-dione

C30H18O10 — CID 25112177

IUPAC1,4,8-trihydroxy-6-methyl-2-(1,4,8-trihydroxy-6-methyl-9,10-dioxoanthracen-2-yl)anthracene-9,10-dione
SMILESCc1cc(O)c2c(c1)C(=O)c1c(O)cc(-c3cc(O)c4c(c3O)C(=O)c3c(O)cc(C)cc3C4=O)c(O)c1C2=O
InChIInChI=1S/C30H18O10/c1-9-3-13-19(15(31)5-9)29(39)23-21(27(13)37)17(33)7-11(25(23)35)12-8-18(34)22-24(26(12)36)30(40)20-14(28(22)38)4-10(2)6-16(20)32/h3-8,31-36H,1-2H3
InChIKeyDKXPWAFWWZUGHN-UHFFFAOYSA-N
MW538.46 g/mol
LogP3.75
Rot. Bonds1

About 1,4,8-trihydroxy-6-methyl-2-(1,4,8-trihydroxy-6-methyl-9,10-dioxoanthracen-2-yl)anthracene-9,10-dione

1,4,8-trihydroxy-6-methyl-2-(1,4,8-trihydroxy-6-methyl-9,10-dioxoanthracen-2-yl)anthracene-9,10-dione (PubChem CID 25112177) has the molecular formula C30H18O10 and a molecular weight of 538.46 g/mol. Its IUPAC name is 1,4,8-trihydroxy-6-methyl-2-(1,4,8-trihydroxy-6-methyl-9,10-dioxoanthracen-2-yl)anthracene-9,10-dione.

Molecular Properties

Compound Name1,4,8-trihydroxy-6-methyl-2-(1,4,8-trihydroxy-6-methyl-9,10-dioxoanthracen-2-yl)anthracene-9,10-dione
PubChem CID25112177
Molecular FormulaC30H18O10
Molecular Weight538.46 g/mol
Exact Mass538.09
IUPAC Name1,4,8-trihydroxy-6-methyl-2-(1,4,8-trihydroxy-6-methyl-9,10-dioxoanthracen-2-yl)anthracene-9,10-dione
SMILESCc1cc(O)c2c(c1)C(=O)c1c(O)cc(-c3cc(O)c4c(c3O)C(=O)c3c(O)cc(C)cc3C4=O)c(O)c1C2=O
InChIInChI=1S/C30H18O10/c1-9-3-13-19(15(31)5-9)29(39)23-21(27(13)37)17(33)7-11(25(23)35)12-8-18(34)22-24(26(12)36)30(40)20-14(28(22)38)4-10(2)6-16(20)32/h3-8,31-36H,1-2H3
InChIKeyDKXPWAFWWZUGHN-UHFFFAOYSA-N
XLogP3.75
TPSA189.66 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.46
LogP ≤ 53.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4,8-trihydroxy-6-methyl-2-(1,4,8-trihydroxy-6-methyl-9,10-dioxoanthracen-2-yl)anthracene-9,10-dione?
The IUPAC name of 1,4,8-trihydroxy-6-methyl-2-(1,4,8-trihydroxy-6-methyl-9,10-dioxoanthracen-2-yl)anthracene-9,10-dione (CID 25112177) is 1,4,8-trihydroxy-6-methyl-2-(1,4,8-trihydroxy-6-methyl-9,10-dioxoanthracen-2-yl)anthracene-9,10-dione.
What is the SMILES notation for 1,4,8-trihydroxy-6-methyl-2-(1,4,8-trihydroxy-6-methyl-9,10-dioxoanthracen-2-yl)anthracene-9,10-dione?
The canonical SMILES for 1,4,8-trihydroxy-6-methyl-2-(1,4,8-trihydroxy-6-methyl-9,10-dioxoanthracen-2-yl)anthracene-9,10-dione is Cc1cc(O)c2c(c1)C(=O)c1c(O)cc(-c3cc(O)c4c(c3O)C(=O)c3c(O)cc(C)cc3C4=O)c(O)c1C2=O.
What is the InChIKey of 1,4,8-trihydroxy-6-methyl-2-(1,4,8-trihydroxy-6-methyl-9,10-dioxoanthracen-2-yl)anthracene-9,10-dione?
The InChIKey is DKXPWAFWWZUGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18O10/c1-9-3-13-19(15(31)5-9)29(39)23-21(27(13)37)17(33)7-11(25(23)35)12-8-18(34)22-24(26(12)36)30(40)20-14(28(22)38)4-10(2)6-16(20)32/h3-8,31-36H,1-2H3.
What are the key properties of 1,4,8-trihydroxy-6-methyl-2-(1,4,8-trihydroxy-6-methyl-9,10-dioxoanthracen-2-yl)anthracene-9,10-dione?
1,4,8-trihydroxy-6-methyl-2-(1,4,8-trihydroxy-6-methyl-9,10-dioxoanthracen-2-yl)anthracene-9,10-dione has a molecular weight of 538.46 g/mol, XLogP of 3.75, 1 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,8-trihydroxy-6-methyl-2-(1,4,8-trihydroxy-6-methyl-9,10-dioxoanthracen-2-yl)anthracene-9,10-dione is sourced from PubChem (CID 25112177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).