2-chloro-7-(1,8-dihydroxy-3-methyl-9,10-dioxoanthracen-2-yl)-1,3,8-trihydroxy-6-methylanthracene-9,10-dione

C30H17ClO9 — CID 90871622

IUPAC2-chloro-7-(1,8-dihydroxy-3-methyl-9,10-dioxoanthracen-2-yl)-1,3,8-trihydroxy-6-methylanthracene-9,10-dione
SMILESCc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(=O)c1c(cc(O)c(Cl)c1O)C3=O)C(=O)c1c(O)cccc1C2=O
InChIInChI=1S/C30H17ClO9/c1-9-6-12-20(28(38)19-11(24(12)34)4-3-5-15(19)32)26(36)17(9)18-10(2)7-13-21(27(18)37)29(39)22-14(25(13)35)8-16(33)23(31)30(22)40/h3-8,32-33,36-37,40H,1-2H3
InChIKeyZZEMICZHPYOWFC-UHFFFAOYSA-N
MW556.91 g/mol
LogP4.70
Rot. Bonds1

About 2-chloro-7-(1,8-dihydroxy-3-methyl-9,10-dioxoanthracen-2-yl)-1,3,8-trihydroxy-6-methylanthracene-9,10-dione

2-chloro-7-(1,8-dihydroxy-3-methyl-9,10-dioxoanthracen-2-yl)-1,3,8-trihydroxy-6-methylanthracene-9,10-dione (PubChem CID 90871622) has the molecular formula C30H17ClO9 and a molecular weight of 556.91 g/mol. Its IUPAC name is 2-chloro-7-(1,8-dihydroxy-3-methyl-9,10-dioxoanthracen-2-yl)-1,3,8-trihydroxy-6-methylanthracene-9,10-dione.

Molecular Properties

Compound Name2-chloro-7-(1,8-dihydroxy-3-methyl-9,10-dioxoanthracen-2-yl)-1,3,8-trihydroxy-6-methylanthracene-9,10-dione
PubChem CID90871622
Molecular FormulaC30H17ClO9
Molecular Weight556.91 g/mol
Exact Mass556.06
IUPAC Name2-chloro-7-(1,8-dihydroxy-3-methyl-9,10-dioxoanthracen-2-yl)-1,3,8-trihydroxy-6-methylanthracene-9,10-dione
SMILESCc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(=O)c1c(cc(O)c(Cl)c1O)C3=O)C(=O)c1c(O)cccc1C2=O
InChIInChI=1S/C30H17ClO9/c1-9-6-12-20(28(38)19-11(24(12)34)4-3-5-15(19)32)26(36)17(9)18-10(2)7-13-21(27(18)37)29(39)22-14(25(13)35)8-16(33)23(31)30(22)40/h3-8,32-33,36-37,40H,1-2H3
InChIKeyZZEMICZHPYOWFC-UHFFFAOYSA-N
XLogP4.70
TPSA169.43 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.91
LogP ≤ 54.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-1,8-dihydroxy-3-methylanthracene-9,10-dione
CID 22833213
1,4,5-trihydroxy-2-methylanthracene-9,10-dione
CID 10151
1,8-dihydroxy-3-(2-hydroxyethylamino)-2-methylanthracene-9,10-dione
CID 70354783
1-hydroxy-5-methylanthracene-9,10-dione
CID 10490094
potassium 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate
CID 42646236
2-[(5R)-5-[(E)-but-2-enyl]-5-methyl-4-oxofuran-2-yl]-1,8-dihydroxy-3-methylanthracene-9,10-dione
CID 71521894
1,3,4,5-tetrahydroxy-2-methylanthracene-9,10-dione
CID 71325692
3-butoxy-8-hydroxy-1-methylanthracene-9,10-dione
CID 167231252
1,3,5-trihydroxy-9,10-dioxoanthracene-2-carbaldehyde
CID 5320212
9-hydroxy-4-methylbenzo[g]quinoline-5,10-dione
CID 14176769
1-chloro-5-hydroxyanthracene-9,10-dione
CID 12631756
1,8-dihydroxy-3-methyl-2-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 59121626

Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-(1,8-dihydroxy-3-methyl-9,10-dioxoanthracen-2-yl)-1,3,8-trihydroxy-6-methylanthracene-9,10-dione?
The IUPAC name of 2-chloro-7-(1,8-dihydroxy-3-methyl-9,10-dioxoanthracen-2-yl)-1,3,8-trihydroxy-6-methylanthracene-9,10-dione (CID 90871622) is 2-chloro-7-(1,8-dihydroxy-3-methyl-9,10-dioxoanthracen-2-yl)-1,3,8-trihydroxy-6-methylanthracene-9,10-dione.
What is the SMILES notation for 2-chloro-7-(1,8-dihydroxy-3-methyl-9,10-dioxoanthracen-2-yl)-1,3,8-trihydroxy-6-methylanthracene-9,10-dione?
The canonical SMILES for 2-chloro-7-(1,8-dihydroxy-3-methyl-9,10-dioxoanthracen-2-yl)-1,3,8-trihydroxy-6-methylanthracene-9,10-dione is Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(=O)c1c(cc(O)c(Cl)c1O)C3=O)C(=O)c1c(O)cccc1C2=O.
What is the InChIKey of 2-chloro-7-(1,8-dihydroxy-3-methyl-9,10-dioxoanthracen-2-yl)-1,3,8-trihydroxy-6-methylanthracene-9,10-dione?
The InChIKey is ZZEMICZHPYOWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H17ClO9/c1-9-6-12-20(28(38)19-11(24(12)34)4-3-5-15(19)32)26(36)17(9)18-10(2)7-13-21(27(18)37)29(39)22-14(25(13)35)8-16(33)23(31)30(22)40/h3-8,32-33,36-37,40H,1-2H3.
What are the key properties of 2-chloro-7-(1,8-dihydroxy-3-methyl-9,10-dioxoanthracen-2-yl)-1,3,8-trihydroxy-6-methylanthracene-9,10-dione?
2-chloro-7-(1,8-dihydroxy-3-methyl-9,10-dioxoanthracen-2-yl)-1,3,8-trihydroxy-6-methylanthracene-9,10-dione has a molecular weight of 556.91 g/mol, XLogP of 4.70, 1 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-(1,8-dihydroxy-3-methyl-9,10-dioxoanthracen-2-yl)-1,3,8-trihydroxy-6-methylanthracene-9,10-dione is sourced from PubChem (CID 90871622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).