(1S,3S,5S,7S,9S)-1,3-dibromo-9-ethoxy-4,4-diphenyltricyclo[5.2.0.03,5]nonane-2,6-dione

C23H20Br2O3 — CID 10577434

IUPAC(1S,3S,5S,7S,9S)-1,3-dibromo-9-ethoxy-4,4-diphenyltricyclo[5.2.0.03,5]nonane-2,6-dione
SMILESCCO[C@H]1C[C@H]2C(=O)[C@@H]3C(c4ccccc4)(c4ccccc4)[C@]3(Br)C(=O)[C@@]12Br
InChIInChI=1S/C23H20Br2O3/c1-2-28-17-13-16-18(26)19-21(14-9-5-3-6-10-14,15-11-7-4-8-12-15)23(19,25)20(27)22(16,17)24/h3-12,16-17,19H,2,13H2,1H3/t16-,17-,19+,22-,23+/m0/s1
InChIKeyHNCKFUOUZKFCBJ-JYALNIHZSA-N
MW504.22 g/mol
LogP4.45
Rot. Bonds4

About (1S,3S,5S,7S,9S)-1,3-dibromo-9-ethoxy-4,4-diphenyltricyclo[5.2.0.03,5]nonane-2,6-dione

(1S,3S,5S,7S,9S)-1,3-dibromo-9-ethoxy-4,4-diphenyltricyclo[5.2.0.03,5]nonane-2,6-dione (PubChem CID 10577434) has the molecular formula C23H20Br2O3 and a molecular weight of 504.22 g/mol. Its IUPAC name is (1S,3S,5S,7S,9S)-1,3-dibromo-9-ethoxy-4,4-diphenyltricyclo[5.2.0.03,5]nonane-2,6-dione.

Molecular Properties

Compound Name(1S,3S,5S,7S,9S)-1,3-dibromo-9-ethoxy-4,4-diphenyltricyclo[5.2.0.03,5]nonane-2,6-dione
PubChem CID10577434
Molecular FormulaC23H20Br2O3
Molecular Weight504.22 g/mol
Exact Mass501.98
IUPAC Name(1S,3S,5S,7S,9S)-1,3-dibromo-9-ethoxy-4,4-diphenyltricyclo[5.2.0.03,5]nonane-2,6-dione
SMILESCCO[C@H]1C[C@H]2C(=O)[C@@H]3C(c4ccccc4)(c4ccccc4)[C@]3(Br)C(=O)[C@@]12Br
InChIInChI=1S/C23H20Br2O3/c1-2-28-17-13-16-18(26)19-21(14-9-5-3-6-10-14,15-11-7-4-8-12-15)23(19,25)20(27)22(16,17)24/h3-12,16-17,19H,2,13H2,1H3/t16-,17-,19+,22-,23+/m0/s1
InChIKeyHNCKFUOUZKFCBJ-JYALNIHZSA-N
XLogP4.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.22
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S,7S,9S)-1,3-dibromo-9-ethoxy-4,4-diphenyltricyclo[5.2.0.03,5]nonane-2,6-dione?
The IUPAC name of (1S,3S,5S,7S,9S)-1,3-dibromo-9-ethoxy-4,4-diphenyltricyclo[5.2.0.03,5]nonane-2,6-dione (CID 10577434) is (1S,3S,5S,7S,9S)-1,3-dibromo-9-ethoxy-4,4-diphenyltricyclo[5.2.0.03,5]nonane-2,6-dione.
What is the SMILES notation for (1S,3S,5S,7S,9S)-1,3-dibromo-9-ethoxy-4,4-diphenyltricyclo[5.2.0.03,5]nonane-2,6-dione?
The canonical SMILES for (1S,3S,5S,7S,9S)-1,3-dibromo-9-ethoxy-4,4-diphenyltricyclo[5.2.0.03,5]nonane-2,6-dione is CCO[C@H]1C[C@H]2C(=O)[C@@H]3C(c4ccccc4)(c4ccccc4)[C@]3(Br)C(=O)[C@@]12Br.
What is the InChIKey of (1S,3S,5S,7S,9S)-1,3-dibromo-9-ethoxy-4,4-diphenyltricyclo[5.2.0.03,5]nonane-2,6-dione?
The InChIKey is HNCKFUOUZKFCBJ-JYALNIHZSA-N. The full InChI is InChI=1S/C23H20Br2O3/c1-2-28-17-13-16-18(26)19-21(14-9-5-3-6-10-14,15-11-7-4-8-12-15)23(19,25)20(27)22(16,17)24/h3-12,16-17,19H,2,13H2,1H3/t16-,17-,19+,22-,23+/m0/s1.
What are the key properties of (1S,3S,5S,7S,9S)-1,3-dibromo-9-ethoxy-4,4-diphenyltricyclo[5.2.0.03,5]nonane-2,6-dione?
(1S,3S,5S,7S,9S)-1,3-dibromo-9-ethoxy-4,4-diphenyltricyclo[5.2.0.03,5]nonane-2,6-dione has a molecular weight of 504.22 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S,7S,9S)-1,3-dibromo-9-ethoxy-4,4-diphenyltricyclo[5.2.0.03,5]nonane-2,6-dione is sourced from PubChem (CID 10577434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).