(12a-bromo-1-hydroxy-3-methyl-7,12-dioxo-2,3,4,6,6a,7a,11a,12b-octahydro-1H-benzo[a]anthracen-8-yl) acetate

C21H23BrO5 — CID 132766904

IUPAC(12a-bromo-1-hydroxy-3-methyl-7,12-dioxo-2,3,4,6,6a,7a,11a,12b-octahydro-1H-benzo[a]anthracen-8-yl) acetate
SMILESCC(=O)OC1=CC=CC2C(=O)C3(Br)C(CC=C4CC(C)CC(O)C43)C(=O)C12
InChIInChI=1S/C21H23BrO5/c1-10-8-12-6-7-14-19(25)17-13(4-3-5-16(17)27-11(2)23)20(26)21(14,22)18(12)15(24)9-10/h3-6,10,13-15,17-18,24H,7-9H2,1-2H3
InChIKeyKLWPLJXBTRGNGN-UHFFFAOYSA-N
MW435.31 g/mol
LogP2.87
Rot. Bonds1

About (12a-bromo-1-hydroxy-3-methyl-7,12-dioxo-2,3,4,6,6a,7a,11a,12b-octahydro-1H-benzo[a]anthracen-8-yl) acetate

(12a-bromo-1-hydroxy-3-methyl-7,12-dioxo-2,3,4,6,6a,7a,11a,12b-octahydro-1H-benzo[a]anthracen-8-yl) acetate (PubChem CID 132766904) has the molecular formula C21H23BrO5 and a molecular weight of 435.31 g/mol. Its IUPAC name is (12a-bromo-1-hydroxy-3-methyl-7,12-dioxo-2,3,4,6,6a,7a,11a,12b-octahydro-1H-benzo[a]anthracen-8-yl) acetate.

Molecular Properties

Compound Name(12a-bromo-1-hydroxy-3-methyl-7,12-dioxo-2,3,4,6,6a,7a,11a,12b-octahydro-1H-benzo[a]anthracen-8-yl) acetate
PubChem CID132766904
Molecular FormulaC21H23BrO5
Molecular Weight435.31 g/mol
Exact Mass434.07
IUPAC Name(12a-bromo-1-hydroxy-3-methyl-7,12-dioxo-2,3,4,6,6a,7a,11a,12b-octahydro-1H-benzo[a]anthracen-8-yl) acetate
SMILESCC(=O)OC1=CC=CC2C(=O)C3(Br)C(CC=C4CC(C)CC(O)C43)C(=O)C12
InChIInChI=1S/C21H23BrO5/c1-10-8-12-6-7-14-19(25)17-13(4-3-5-16(17)27-11(2)23)20(26)21(14,22)18(12)15(24)9-10/h3-6,10,13-15,17-18,24H,7-9H2,1-2H3
InChIKeyKLWPLJXBTRGNGN-UHFFFAOYSA-N
XLogP2.87
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.31
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (12a-bromo-1-hydroxy-3-methyl-7,12-dioxo-2,3,4,6,6a,7a,11a,12b-octahydro-1H-benzo[a]anthracen-8-yl) acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12a-bromo-1-hydroxy-3-methyl-7,12-dioxo-2,3,4,6,6a,7a,11a,12b-octahydro-1H-benzo[a]anthracen-8-yl) acetate?
The IUPAC name of (12a-bromo-1-hydroxy-3-methyl-7,12-dioxo-2,3,4,6,6a,7a,11a,12b-octahydro-1H-benzo[a]anthracen-8-yl) acetate (CID 132766904) is (12a-bromo-1-hydroxy-3-methyl-7,12-dioxo-2,3,4,6,6a,7a,11a,12b-octahydro-1H-benzo[a]anthracen-8-yl) acetate.
What is the SMILES notation for (12a-bromo-1-hydroxy-3-methyl-7,12-dioxo-2,3,4,6,6a,7a,11a,12b-octahydro-1H-benzo[a]anthracen-8-yl) acetate?
The canonical SMILES for (12a-bromo-1-hydroxy-3-methyl-7,12-dioxo-2,3,4,6,6a,7a,11a,12b-octahydro-1H-benzo[a]anthracen-8-yl) acetate is CC(=O)OC1=CC=CC2C(=O)C3(Br)C(CC=C4CC(C)CC(O)C43)C(=O)C12.
What is the InChIKey of (12a-bromo-1-hydroxy-3-methyl-7,12-dioxo-2,3,4,6,6a,7a,11a,12b-octahydro-1H-benzo[a]anthracen-8-yl) acetate?
The InChIKey is KLWPLJXBTRGNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrO5/c1-10-8-12-6-7-14-19(25)17-13(4-3-5-16(17)27-11(2)23)20(26)21(14,22)18(12)15(24)9-10/h3-6,10,13-15,17-18,24H,7-9H2,1-2H3.
What are the key properties of (12a-bromo-1-hydroxy-3-methyl-7,12-dioxo-2,3,4,6,6a,7a,11a,12b-octahydro-1H-benzo[a]anthracen-8-yl) acetate?
(12a-bromo-1-hydroxy-3-methyl-7,12-dioxo-2,3,4,6,6a,7a,11a,12b-octahydro-1H-benzo[a]anthracen-8-yl) acetate has a molecular weight of 435.31 g/mol, XLogP of 2.87, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (12a-bromo-1-hydroxy-3-methyl-7,12-dioxo-2,3,4,6,6a,7a,11a,12b-octahydro-1H-benzo[a]anthracen-8-yl) acetate is sourced from PubChem (CID 132766904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).