methyl (2E,3S)-2-[bromo-[(1S,2R,3R,4R)-2,3,8-tribromo-2,3-dimethyl-6-oxo-7-[(2R)-pentan-2-yl]-5-oxaspiro[3.4]oct-7-en-1-yl]methylidene]-3-methylhexanoate

C23H32Br4O4 — CID 134973323

IUPACmethyl (2E,3S)-2-[bromo-[(1S,2R,3R,4R)-2,3,8-tribromo-2,3-dimethyl-6-oxo-7-[(2R)-pentan-2-yl]-5-oxaspiro[3.4]oct-7-en-1-yl]methylidene]-3-methylhexanoate
SMILESCCC[C@@H](C)C1=C(Br)[C@]2(OC1=O)[C@@H](/C(Br)=C(\C(=O)OC)[C@@H](C)CCC)[C@@](C)(Br)[C@]2(C)Br
InChIInChI=1S/C23H32Br4O4/c1-8-10-12(3)14(19(28)30-7)16(24)17-21(5,26)22(6,27)23(17)18(25)15(20(29)31-23)13(4)11-9-2/h12-13,17H,8-11H2,1-7H3/b16-14+/t12-,13+,17-,21+,22-,23+/m0/s1
InChIKeyNKEQQDLGCAOFRV-JEXGDEOCSA-N
MW692.12 g/mol
LogP7.56
Rot. Bonds8

About methyl (2E,3S)-2-[bromo-[(1S,2R,3R,4R)-2,3,8-tribromo-2,3-dimethyl-6-oxo-7-[(2R)-pentan-2-yl]-5-oxaspiro[3.4]oct-7-en-1-yl]methylidene]-3-methylhexanoate

methyl (2E,3S)-2-[bromo-[(1S,2R,3R,4R)-2,3,8-tribromo-2,3-dimethyl-6-oxo-7-[(2R)-pentan-2-yl]-5-oxaspiro[3.4]oct-7-en-1-yl]methylidene]-3-methylhexanoate (PubChem CID 134973323) has the molecular formula C23H32Br4O4 and a molecular weight of 692.12 g/mol. Its IUPAC name is methyl (2E,3S)-2-[bromo-[(1S,2R,3R,4R)-2,3,8-tribromo-2,3-dimethyl-6-oxo-7-[(2R)-pentan-2-yl]-5-oxaspiro[3.4]oct-7-en-1-yl]methylidene]-3-methylhexanoate.

Molecular Properties

Compound Namemethyl (2E,3S)-2-[bromo-[(1S,2R,3R,4R)-2,3,8-tribromo-2,3-dimethyl-6-oxo-7-[(2R)-pentan-2-yl]-5-oxaspiro[3.4]oct-7-en-1-yl]methylidene]-3-methylhexanoate
PubChem CID134973323
Molecular FormulaC23H32Br4O4
Molecular Weight692.12 g/mol
Exact Mass687.90
IUPAC Namemethyl (2E,3S)-2-[bromo-[(1S,2R,3R,4R)-2,3,8-tribromo-2,3-dimethyl-6-oxo-7-[(2R)-pentan-2-yl]-5-oxaspiro[3.4]oct-7-en-1-yl]methylidene]-3-methylhexanoate
SMILESCCC[C@@H](C)C1=C(Br)[C@]2(OC1=O)[C@@H](/C(Br)=C(\C(=O)OC)[C@@H](C)CCC)[C@@](C)(Br)[C@]2(C)Br
InChIInChI=1S/C23H32Br4O4/c1-8-10-12(3)14(19(28)30-7)16(24)17-21(5,26)22(6,27)23(17)18(25)15(20(29)31-23)13(4)11-9-2/h12-13,17H,8-11H2,1-7H3/b16-14+/t12-,13+,17-,21+,22-,23+/m0/s1
InChIKeyNKEQQDLGCAOFRV-JEXGDEOCSA-N
XLogP7.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.12
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (2E,3S)-2-[bromo-[(1S,2R,3R,4R)-2,3,8-tribromo-2,3-dimethyl-6-oxo-7-[(2R)-pentan-2-yl]-5-oxaspiro[3.4]oct-7-en-1-yl]methylidene]-3-methylhexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,3S)-2-[bromo-[(1S,2R,3R,4R)-2,3,8-tribromo-2,3-dimethyl-6-oxo-7-[(2R)-pentan-2-yl]-5-oxaspiro[3.4]oct-7-en-1-yl]methylidene]-3-methylhexanoate?
The IUPAC name of methyl (2E,3S)-2-[bromo-[(1S,2R,3R,4R)-2,3,8-tribromo-2,3-dimethyl-6-oxo-7-[(2R)-pentan-2-yl]-5-oxaspiro[3.4]oct-7-en-1-yl]methylidene]-3-methylhexanoate (CID 134973323) is methyl (2E,3S)-2-[bromo-[(1S,2R,3R,4R)-2,3,8-tribromo-2,3-dimethyl-6-oxo-7-[(2R)-pentan-2-yl]-5-oxaspiro[3.4]oct-7-en-1-yl]methylidene]-3-methylhexanoate.
What is the SMILES notation for methyl (2E,3S)-2-[bromo-[(1S,2R,3R,4R)-2,3,8-tribromo-2,3-dimethyl-6-oxo-7-[(2R)-pentan-2-yl]-5-oxaspiro[3.4]oct-7-en-1-yl]methylidene]-3-methylhexanoate?
The canonical SMILES for methyl (2E,3S)-2-[bromo-[(1S,2R,3R,4R)-2,3,8-tribromo-2,3-dimethyl-6-oxo-7-[(2R)-pentan-2-yl]-5-oxaspiro[3.4]oct-7-en-1-yl]methylidene]-3-methylhexanoate is CCC[C@@H](C)C1=C(Br)[C@]2(OC1=O)[C@@H](/C(Br)=C(\C(=O)OC)[C@@H](C)CCC)[C@@](C)(Br)[C@]2(C)Br.
What is the InChIKey of methyl (2E,3S)-2-[bromo-[(1S,2R,3R,4R)-2,3,8-tribromo-2,3-dimethyl-6-oxo-7-[(2R)-pentan-2-yl]-5-oxaspiro[3.4]oct-7-en-1-yl]methylidene]-3-methylhexanoate?
The InChIKey is NKEQQDLGCAOFRV-JEXGDEOCSA-N. The full InChI is InChI=1S/C23H32Br4O4/c1-8-10-12(3)14(19(28)30-7)16(24)17-21(5,26)22(6,27)23(17)18(25)15(20(29)31-23)13(4)11-9-2/h12-13,17H,8-11H2,1-7H3/b16-14+/t12-,13+,17-,21+,22-,23+/m0/s1.
What are the key properties of methyl (2E,3S)-2-[bromo-[(1S,2R,3R,4R)-2,3,8-tribromo-2,3-dimethyl-6-oxo-7-[(2R)-pentan-2-yl]-5-oxaspiro[3.4]oct-7-en-1-yl]methylidene]-3-methylhexanoate?
methyl (2E,3S)-2-[bromo-[(1S,2R,3R,4R)-2,3,8-tribromo-2,3-dimethyl-6-oxo-7-[(2R)-pentan-2-yl]-5-oxaspiro[3.4]oct-7-en-1-yl]methylidene]-3-methylhexanoate has a molecular weight of 692.12 g/mol, XLogP of 7.56, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,3S)-2-[bromo-[(1S,2R,3R,4R)-2,3,8-tribromo-2,3-dimethyl-6-oxo-7-[(2R)-pentan-2-yl]-5-oxaspiro[3.4]oct-7-en-1-yl]methylidene]-3-methylhexanoate is sourced from PubChem (CID 134973323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).