(3S,3aS,4S,4aR,8aS,9aS)-4-[(E)-2-(5-bromo-2-pyridinyl)ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][1]benzofuran-2-one

C20H24BrNO2 — CID 66908528

IUPAC(3S,3aS,4S,4aR,8aS,9aS)-4-[(E)-2-(5-bromo-2-pyridinyl)ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][1]benzofuran-2-one
SMILESC[C@@H]1C(=O)O[C@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc(Br)cn3)[C@H]21
InChIInChI=1S/C20H24BrNO2/c1-12-19-17(9-8-15-7-6-14(21)11-22-15)16-5-3-2-4-13(16)10-18(19)24-20(12)23/h6-9,11-13,16-19H,2-5,10H2,1H3/b9-8+/t12-,13-,16+,17-,18-,19+/m0/s1
InChIKeyBVTRYTGXUFZMGW-PLFXPXHDSA-N
MW390.32 g/mol
LogP4.86
Rot. Bonds2

About (3S,3aS,4S,4aR,8aS,9aS)-4-[(E)-2-(5-bromo-2-pyridinyl)ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][1]benzofuran-2-one

(3S,3aS,4S,4aR,8aS,9aS)-4-[(E)-2-(5-bromo-2-pyridinyl)ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][1]benzofuran-2-one (PubChem CID 66908528) has the molecular formula C20H24BrNO2 and a molecular weight of 390.32 g/mol. Its IUPAC name is (3S,3aS,4S,4aR,8aS,9aS)-4-[(E)-2-(5-bromo-2-pyridinyl)ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(3S,3aS,4S,4aR,8aS,9aS)-4-[(E)-2-(5-bromo-2-pyridinyl)ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][1]benzofuran-2-one
PubChem CID66908528
Molecular FormulaC20H24BrNO2
Molecular Weight390.32 g/mol
Exact Mass389.10
IUPAC Name(3S,3aS,4S,4aR,8aS,9aS)-4-[(E)-2-(5-bromo-2-pyridinyl)ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][1]benzofuran-2-one
SMILESC[C@@H]1C(=O)O[C@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc(Br)cn3)[C@H]21
InChIInChI=1S/C20H24BrNO2/c1-12-19-17(9-8-15-7-6-14(21)11-22-15)16-5-3-2-4-13(16)10-18(19)24-20(12)23/h6-9,11-13,16-19H,2-5,10H2,1H3/b9-8+/t12-,13-,16+,17-,18-,19+/m0/s1
InChIKeyBVTRYTGXUFZMGW-PLFXPXHDSA-N
XLogP4.86
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.32
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S,3aS,4S,4aR,8aS,9aS)-4-[(E)-2-(5-bromo-2-pyridinyl)ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][1]benzofuran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,4S,4aR,8aS,9aS)-4-[(E)-2-(5-bromo-2-pyridinyl)ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][1]benzofuran-2-one?
The IUPAC name of (3S,3aS,4S,4aR,8aS,9aS)-4-[(E)-2-(5-bromo-2-pyridinyl)ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][1]benzofuran-2-one (CID 66908528) is (3S,3aS,4S,4aR,8aS,9aS)-4-[(E)-2-(5-bromo-2-pyridinyl)ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][1]benzofuran-2-one.
What is the SMILES notation for (3S,3aS,4S,4aR,8aS,9aS)-4-[(E)-2-(5-bromo-2-pyridinyl)ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][1]benzofuran-2-one?
The canonical SMILES for (3S,3aS,4S,4aR,8aS,9aS)-4-[(E)-2-(5-bromo-2-pyridinyl)ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][1]benzofuran-2-one is C[C@@H]1C(=O)O[C@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc(Br)cn3)[C@H]21.
What is the InChIKey of (3S,3aS,4S,4aR,8aS,9aS)-4-[(E)-2-(5-bromo-2-pyridinyl)ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][1]benzofuran-2-one?
The InChIKey is BVTRYTGXUFZMGW-PLFXPXHDSA-N. The full InChI is InChI=1S/C20H24BrNO2/c1-12-19-17(9-8-15-7-6-14(21)11-22-15)16-5-3-2-4-13(16)10-18(19)24-20(12)23/h6-9,11-13,16-19H,2-5,10H2,1H3/b9-8+/t12-,13-,16+,17-,18-,19+/m0/s1.
What are the key properties of (3S,3aS,4S,4aR,8aS,9aS)-4-[(E)-2-(5-bromo-2-pyridinyl)ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][1]benzofuran-2-one?
(3S,3aS,4S,4aR,8aS,9aS)-4-[(E)-2-(5-bromo-2-pyridinyl)ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][1]benzofuran-2-one has a molecular weight of 390.32 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,4S,4aR,8aS,9aS)-4-[(E)-2-(5-bromo-2-pyridinyl)ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][1]benzofuran-2-one is sourced from PubChem (CID 66908528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).