2-bromo-1-hydroxy-3-[4-(2-methyl-1,3-dioxolan-2-yl)-3-oxobutyl]anthracene-9,10-dione

C22H19BrO6 — CID 10837601

IUPAC2-bromo-1-hydroxy-3-[4-(2-methyl-1,3-dioxolan-2-yl)-3-oxobutyl]anthracene-9,10-dione
SMILESCC1(CC(=O)CCc2cc3c(c(O)c2Br)C(=O)c2ccccc2C3=O)OCCO1
InChIInChI=1S/C22H19BrO6/c1-22(28-8-9-29-22)11-13(24)7-6-12-10-16-17(21(27)18(12)23)20(26)15-5-3-2-4-14(15)19(16)25/h2-5,10,27H,6-9,11H2,1H3
InChIKeyMYNFJSFDYKFKLG-UHFFFAOYSA-N
MW459.29 g/mol
LogP3.58
Rot. Bonds5

About 2-bromo-1-hydroxy-3-[4-(2-methyl-1,3-dioxolan-2-yl)-3-oxobutyl]anthracene-9,10-dione

2-bromo-1-hydroxy-3-[4-(2-methyl-1,3-dioxolan-2-yl)-3-oxobutyl]anthracene-9,10-dione (PubChem CID 10837601) has the molecular formula C22H19BrO6 and a molecular weight of 459.29 g/mol. Its IUPAC name is 2-bromo-1-hydroxy-3-[4-(2-methyl-1,3-dioxolan-2-yl)-3-oxobutyl]anthracene-9,10-dione.

Molecular Properties

Compound Name2-bromo-1-hydroxy-3-[4-(2-methyl-1,3-dioxolan-2-yl)-3-oxobutyl]anthracene-9,10-dione
PubChem CID10837601
Molecular FormulaC22H19BrO6
Molecular Weight459.29 g/mol
Exact Mass458.04
IUPAC Name2-bromo-1-hydroxy-3-[4-(2-methyl-1,3-dioxolan-2-yl)-3-oxobutyl]anthracene-9,10-dione
SMILESCC1(CC(=O)CCc2cc3c(c(O)c2Br)C(=O)c2ccccc2C3=O)OCCO1
InChIInChI=1S/C22H19BrO6/c1-22(28-8-9-29-22)11-13(24)7-6-12-10-16-17(21(27)18(12)23)20(26)15-5-3-2-4-14(15)19(16)25/h2-5,10,27H,6-9,11H2,1H3
InChIKeyMYNFJSFDYKFKLG-UHFFFAOYSA-N
XLogP3.58
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.29
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1,5-dihydroxy-7-methoxy-3-[4-(2-methyl-1,3-dioxolan-2-yl)-3-oxobutyl]anthracene-9,10-dione
CID 10815409
1-hydroxy-3-(hydroxymethyl)-2-(3-oxobutyl)anthracene-9,10-dione
CID 86122272
1-acetyl-2-[(2-methyl-1,3-dioxolan-2-yl)methyl]anthracene-9,10-dione
CID 10521813
1,2,3-trihydroxyanthracene-9,10-dione
CID 11768
1-hydroxy-8-methoxy-3-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]anthracene-9,10-dione
CID 95931143
3-(diethylaminomethyl)-1,2-dihydroxyanthracene-9,10-dione
CID 15731144
methyl 2-[2-hydroxy-12-methoxy-3-[2-(2-methyl-1,3-dioxolan-2-yl)acetyl]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]acetate
CID 10744228
9-acetyl-6,9-dihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 13051574
3-[2-carboxyethyl-[(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl]amino]propanoic acid
CID 67652104
2-[carboxymethyl-[(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl]amino]acetic acid;hydrate
CID 153440454
1-(hydroxymethyl)-3-methylanthracene-9,10-dione
CID 44633964
2-acetyl-1-hydroxyanthracene-9,10-dione
CID 12033048

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-hydroxy-3-[4-(2-methyl-1,3-dioxolan-2-yl)-3-oxobutyl]anthracene-9,10-dione?
The IUPAC name of 2-bromo-1-hydroxy-3-[4-(2-methyl-1,3-dioxolan-2-yl)-3-oxobutyl]anthracene-9,10-dione (CID 10837601) is 2-bromo-1-hydroxy-3-[4-(2-methyl-1,3-dioxolan-2-yl)-3-oxobutyl]anthracene-9,10-dione.
What is the SMILES notation for 2-bromo-1-hydroxy-3-[4-(2-methyl-1,3-dioxolan-2-yl)-3-oxobutyl]anthracene-9,10-dione?
The canonical SMILES for 2-bromo-1-hydroxy-3-[4-(2-methyl-1,3-dioxolan-2-yl)-3-oxobutyl]anthracene-9,10-dione is CC1(CC(=O)CCc2cc3c(c(O)c2Br)C(=O)c2ccccc2C3=O)OCCO1.
What is the InChIKey of 2-bromo-1-hydroxy-3-[4-(2-methyl-1,3-dioxolan-2-yl)-3-oxobutyl]anthracene-9,10-dione?
The InChIKey is MYNFJSFDYKFKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrO6/c1-22(28-8-9-29-22)11-13(24)7-6-12-10-16-17(21(27)18(12)23)20(26)15-5-3-2-4-14(15)19(16)25/h2-5,10,27H,6-9,11H2,1H3.
What are the key properties of 2-bromo-1-hydroxy-3-[4-(2-methyl-1,3-dioxolan-2-yl)-3-oxobutyl]anthracene-9,10-dione?
2-bromo-1-hydroxy-3-[4-(2-methyl-1,3-dioxolan-2-yl)-3-oxobutyl]anthracene-9,10-dione has a molecular weight of 459.29 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-hydroxy-3-[4-(2-methyl-1,3-dioxolan-2-yl)-3-oxobutyl]anthracene-9,10-dione is sourced from PubChem (CID 10837601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).