[(E)-3-[(2S,6aS,10aS,10bR)-7,7,10a-trimethyl-4-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]isochromen-2-yl]but-2-enyl] 4-bromobenzoate

C27H33BrO4 — CID 139199049

IUPAC[(E)-3-[(2S,6aS,10aS,10bR)-7,7,10a-trimethyl-4-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]isochromen-2-yl]but-2-enyl] 4-bromobenzoate
SMILESC/C(=C\COC(=O)c1ccc(Br)cc1)[C@@H]1C[C@H]2C(=CC[C@H]3C(C)(C)CCC[C@]23C)C(=O)O1
InChIInChI=1S/C27H33BrO4/c1-17(12-15-31-24(29)18-6-8-19(28)9-7-18)22-16-21-20(25(30)32-22)10-11-23-26(2,3)13-5-14-27(21,23)4/h6-10,12,21-23H,5,11,13-16H2,1-4H3/b17-12+/t21-,22-,23-,27+/m0/s1
InChIKeyNWJAXSMKKAJHKC-MVZAZIMSSA-N
MW501.46 g/mol
LogP6.65
Rot. Bonds4

About [(E)-3-[(2S,6aS,10aS,10bR)-7,7,10a-trimethyl-4-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]isochromen-2-yl]but-2-enyl] 4-bromobenzoate

[(E)-3-[(2S,6aS,10aS,10bR)-7,7,10a-trimethyl-4-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]isochromen-2-yl]but-2-enyl] 4-bromobenzoate (PubChem CID 139199049) has the molecular formula C27H33BrO4 and a molecular weight of 501.46 g/mol. Its IUPAC name is [(E)-3-[(2S,6aS,10aS,10bR)-7,7,10a-trimethyl-4-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]isochromen-2-yl]but-2-enyl] 4-bromobenzoate.

Molecular Properties

Compound Name[(E)-3-[(2S,6aS,10aS,10bR)-7,7,10a-trimethyl-4-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]isochromen-2-yl]but-2-enyl] 4-bromobenzoate
PubChem CID139199049
Molecular FormulaC27H33BrO4
Molecular Weight501.46 g/mol
Exact Mass500.16
IUPAC Name[(E)-3-[(2S,6aS,10aS,10bR)-7,7,10a-trimethyl-4-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]isochromen-2-yl]but-2-enyl] 4-bromobenzoate
SMILESC/C(=C\COC(=O)c1ccc(Br)cc1)[C@@H]1C[C@H]2C(=CC[C@H]3C(C)(C)CCC[C@]23C)C(=O)O1
InChIInChI=1S/C27H33BrO4/c1-17(12-15-31-24(29)18-6-8-19(28)9-7-18)22-16-21-20(25(30)32-22)10-11-23-26(2,3)13-5-14-27(21,23)4/h6-10,12,21-23H,5,11,13-16H2,1-4H3/b17-12+/t21-,22-,23-,27+/m0/s1
InChIKeyNWJAXSMKKAJHKC-MVZAZIMSSA-N
XLogP6.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.46
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(E)-3-[(2S,6aS,10aS,10bR)-7,7,10a-trimethyl-4-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]isochromen-2-yl]but-2-enyl] 4-bromobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-[(2S,6aS,10aS,10bR)-7,7,10a-trimethyl-4-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]isochromen-2-yl]but-2-enyl] 4-bromobenzoate?
The IUPAC name of [(E)-3-[(2S,6aS,10aS,10bR)-7,7,10a-trimethyl-4-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]isochromen-2-yl]but-2-enyl] 4-bromobenzoate (CID 139199049) is [(E)-3-[(2S,6aS,10aS,10bR)-7,7,10a-trimethyl-4-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]isochromen-2-yl]but-2-enyl] 4-bromobenzoate.
What is the SMILES notation for [(E)-3-[(2S,6aS,10aS,10bR)-7,7,10a-trimethyl-4-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]isochromen-2-yl]but-2-enyl] 4-bromobenzoate?
The canonical SMILES for [(E)-3-[(2S,6aS,10aS,10bR)-7,7,10a-trimethyl-4-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]isochromen-2-yl]but-2-enyl] 4-bromobenzoate is C/C(=C\COC(=O)c1ccc(Br)cc1)[C@@H]1C[C@H]2C(=CC[C@H]3C(C)(C)CCC[C@]23C)C(=O)O1.
What is the InChIKey of [(E)-3-[(2S,6aS,10aS,10bR)-7,7,10a-trimethyl-4-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]isochromen-2-yl]but-2-enyl] 4-bromobenzoate?
The InChIKey is NWJAXSMKKAJHKC-MVZAZIMSSA-N. The full InChI is InChI=1S/C27H33BrO4/c1-17(12-15-31-24(29)18-6-8-19(28)9-7-18)22-16-21-20(25(30)32-22)10-11-23-26(2,3)13-5-14-27(21,23)4/h6-10,12,21-23H,5,11,13-16H2,1-4H3/b17-12+/t21-,22-,23-,27+/m0/s1.
What are the key properties of [(E)-3-[(2S,6aS,10aS,10bR)-7,7,10a-trimethyl-4-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]isochromen-2-yl]but-2-enyl] 4-bromobenzoate?
[(E)-3-[(2S,6aS,10aS,10bR)-7,7,10a-trimethyl-4-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]isochromen-2-yl]but-2-enyl] 4-bromobenzoate has a molecular weight of 501.46 g/mol, XLogP of 6.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-[(2S,6aS,10aS,10bR)-7,7,10a-trimethyl-4-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]isochromen-2-yl]but-2-enyl] 4-bromobenzoate is sourced from PubChem (CID 139199049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).