2-bromo-1,5-dihydroxy-7-methoxy-3-[4-(2-methyl-1,3-dioxolan-2-yl)-3-oxobutyl]anthracene-9,10-dione

C23H21BrO8 — CID 10815409

IUPAC2-bromo-1,5-dihydroxy-7-methoxy-3-[4-(2-methyl-1,3-dioxolan-2-yl)-3-oxobutyl]anthracene-9,10-dione
SMILESCOc1cc(O)c2c(c1)C(=O)c1c(cc(CCC(=O)CC3(C)OCCO3)c(Br)c1O)C2=O
InChIInChI=1S/C23H21BrO8/c1-23(31-5-6-32-23)10-12(25)4-3-11-7-14-18(22(29)19(11)24)21(28)15-8-13(30-2)9-16(26)17(15)20(14)27/h7-9,26,29H,3-6,10H2,1-2H3
InChIKeyCRQWEAQNSDLVHN-UHFFFAOYSA-N
MW505.32 g/mol
LogP3.30
Rot. Bonds6

About 2-bromo-1,5-dihydroxy-7-methoxy-3-[4-(2-methyl-1,3-dioxolan-2-yl)-3-oxobutyl]anthracene-9,10-dione

2-bromo-1,5-dihydroxy-7-methoxy-3-[4-(2-methyl-1,3-dioxolan-2-yl)-3-oxobutyl]anthracene-9,10-dione (PubChem CID 10815409) has the molecular formula C23H21BrO8 and a molecular weight of 505.32 g/mol. Its IUPAC name is 2-bromo-1,5-dihydroxy-7-methoxy-3-[4-(2-methyl-1,3-dioxolan-2-yl)-3-oxobutyl]anthracene-9,10-dione.

Molecular Properties

Compound Name2-bromo-1,5-dihydroxy-7-methoxy-3-[4-(2-methyl-1,3-dioxolan-2-yl)-3-oxobutyl]anthracene-9,10-dione
PubChem CID10815409
Molecular FormulaC23H21BrO8
Molecular Weight505.32 g/mol
Exact Mass504.04
IUPAC Name2-bromo-1,5-dihydroxy-7-methoxy-3-[4-(2-methyl-1,3-dioxolan-2-yl)-3-oxobutyl]anthracene-9,10-dione
SMILESCOc1cc(O)c2c(c1)C(=O)c1c(cc(CCC(=O)CC3(C)OCCO3)c(Br)c1O)C2=O
InChIInChI=1S/C23H21BrO8/c1-23(31-5-6-32-23)10-12(25)4-3-11-7-14-18(22(29)19(11)24)21(28)15-8-13(30-2)9-16(26)17(15)20(14)27/h7-9,26,29H,3-6,10H2,1-2H3
InChIKeyCRQWEAQNSDLVHN-UHFFFAOYSA-N
XLogP3.30
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.32
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-hydroxy-3-[4-(2-methyl-1,3-dioxolan-2-yl)-3-oxobutyl]anthracene-9,10-dione
CID 10837601
8-hydroxy-6-methoxybenzo[f][2]benzofuran-4,9-dione
CID 70686001
2,3,8-trihydroxy-6-methoxy-1-(methoxymethyl)anthracene-9,10-dione
CID 91370170
1-hydroxy-6-methoxy-3,8-dimethylanthracene-9,10-dione
CID 59981445
[(1S,2R,3S,4R)-1,3,4,8-tetrahydroxy-6-methoxy-3-methyl-9,10-dioxo-2,4-dihydro-1H-anthracen-2-yl] acetate
CID 57380591
4,5-dihydroxy-7-methoxy-9,10-dioxoanthracene-2-carbaldehyde
CID 15559229
(1S)-9-hydroxy-1,7-dimethoxy-3-methyl-1H-benzo[g]isochromene-5,10-dione
CID 139038584
3,4,8-trihydroxy-6-methoxynaphthalene-1,2-dione
CID 137321737
(2S,4S)-4-(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxy-2,5,7-trihydroxy-9-methoxy-2-methyl-3,4-dihydrotetracene-1,6,11-trione
CID 139586946
3-methoxy-5-[(2-methyl-1,3-dioxolan-2-yl)methyl]phenol
CID 53492766
(10R)-1,11-dihydroxy-3,9-dimethoxy-8,8,9-trimethyl-10-propan-2-yloxy-7,10-dihydrotetracene-5,12-dione
CID 130194205
3,8-dihydroxy-2,6-dimethoxy-1-methylanthracene-9,10-dione
CID 163064188

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,5-dihydroxy-7-methoxy-3-[4-(2-methyl-1,3-dioxolan-2-yl)-3-oxobutyl]anthracene-9,10-dione?
The IUPAC name of 2-bromo-1,5-dihydroxy-7-methoxy-3-[4-(2-methyl-1,3-dioxolan-2-yl)-3-oxobutyl]anthracene-9,10-dione (CID 10815409) is 2-bromo-1,5-dihydroxy-7-methoxy-3-[4-(2-methyl-1,3-dioxolan-2-yl)-3-oxobutyl]anthracene-9,10-dione.
What is the SMILES notation for 2-bromo-1,5-dihydroxy-7-methoxy-3-[4-(2-methyl-1,3-dioxolan-2-yl)-3-oxobutyl]anthracene-9,10-dione?
The canonical SMILES for 2-bromo-1,5-dihydroxy-7-methoxy-3-[4-(2-methyl-1,3-dioxolan-2-yl)-3-oxobutyl]anthracene-9,10-dione is COc1cc(O)c2c(c1)C(=O)c1c(cc(CCC(=O)CC3(C)OCCO3)c(Br)c1O)C2=O.
What is the InChIKey of 2-bromo-1,5-dihydroxy-7-methoxy-3-[4-(2-methyl-1,3-dioxolan-2-yl)-3-oxobutyl]anthracene-9,10-dione?
The InChIKey is CRQWEAQNSDLVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrO8/c1-23(31-5-6-32-23)10-12(25)4-3-11-7-14-18(22(29)19(11)24)21(28)15-8-13(30-2)9-16(26)17(15)20(14)27/h7-9,26,29H,3-6,10H2,1-2H3.
What are the key properties of 2-bromo-1,5-dihydroxy-7-methoxy-3-[4-(2-methyl-1,3-dioxolan-2-yl)-3-oxobutyl]anthracene-9,10-dione?
2-bromo-1,5-dihydroxy-7-methoxy-3-[4-(2-methyl-1,3-dioxolan-2-yl)-3-oxobutyl]anthracene-9,10-dione has a molecular weight of 505.32 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,5-dihydroxy-7-methoxy-3-[4-(2-methyl-1,3-dioxolan-2-yl)-3-oxobutyl]anthracene-9,10-dione is sourced from PubChem (CID 10815409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).