ethyl (2E,4E,6R)-6-[(3R)-6-bromo-8-(bromomethyl)-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-4-methylhepta-2,4-dienoate

C20H28Br2O4 — CID 134938989

IUPACethyl (2E,4E,6R)-6-[(3R)-6-bromo-8-(bromomethyl)-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-4-methylhepta-2,4-dienoate
SMILESCCOC(=O)/C=C/C(C)=C/[C@@H](C)[C@H]1OC2(C)OC(C(Br)C=C2CBr)C1C
InChIInChI=1S/C20H28Br2O4/c1-6-24-17(23)8-7-12(2)9-13(3)18-14(4)19-16(22)10-15(11-21)20(5,25-18)26-19/h7-10,13-14,16,18-19H,6,11H2,1-5H3/b8-7+,12-9+/t13-,14?,16?,18-,19?,20?/m1/s1
InChIKeyLLHSBTWRCSYHMO-IARGMJFBSA-N
MW492.25 g/mol
LogP4.92
Rot. Bonds6

About ethyl (2E,4E,6R)-6-[(3R)-6-bromo-8-(bromomethyl)-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-4-methylhepta-2,4-dienoate

ethyl (2E,4E,6R)-6-[(3R)-6-bromo-8-(bromomethyl)-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-4-methylhepta-2,4-dienoate (PubChem CID 134938989) has the molecular formula C20H28Br2O4 and a molecular weight of 492.25 g/mol. Its IUPAC name is ethyl (2E,4E,6R)-6-[(3R)-6-bromo-8-(bromomethyl)-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-4-methylhepta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E,6R)-6-[(3R)-6-bromo-8-(bromomethyl)-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-4-methylhepta-2,4-dienoate
PubChem CID134938989
Molecular FormulaC20H28Br2O4
Molecular Weight492.25 g/mol
Exact Mass490.04
IUPAC Nameethyl (2E,4E,6R)-6-[(3R)-6-bromo-8-(bromomethyl)-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-4-methylhepta-2,4-dienoate
SMILESCCOC(=O)/C=C/C(C)=C/[C@@H](C)[C@H]1OC2(C)OC(C(Br)C=C2CBr)C1C
InChIInChI=1S/C20H28Br2O4/c1-6-24-17(23)8-7-12(2)9-13(3)18-14(4)19-16(22)10-15(11-21)20(5,25-18)26-19/h7-10,13-14,16,18-19H,6,11H2,1-5H3/b8-7+,12-9+/t13-,14?,16?,18-,19?,20?/m1/s1
InChIKeyLLHSBTWRCSYHMO-IARGMJFBSA-N
XLogP4.92
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.25
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (2E,4E,6R)-6-[(3R)-6-bromo-8-(bromomethyl)-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-4-methylhepta-2,4-dienoate 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 ethyl (2E,4E,6R)-6-[(3R)-6-bromo-8-(bromomethyl)-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-4-methylhepta-2,4-dienoate?
The IUPAC name of ethyl (2E,4E,6R)-6-[(3R)-6-bromo-8-(bromomethyl)-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-4-methylhepta-2,4-dienoate (CID 134938989) is ethyl (2E,4E,6R)-6-[(3R)-6-bromo-8-(bromomethyl)-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-4-methylhepta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E,6R)-6-[(3R)-6-bromo-8-(bromomethyl)-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-4-methylhepta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E,6R)-6-[(3R)-6-bromo-8-(bromomethyl)-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-4-methylhepta-2,4-dienoate is CCOC(=O)/C=C/C(C)=C/[C@@H](C)[C@H]1OC2(C)OC(C(Br)C=C2CBr)C1C.
What is the InChIKey of ethyl (2E,4E,6R)-6-[(3R)-6-bromo-8-(bromomethyl)-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-4-methylhepta-2,4-dienoate?
The InChIKey is LLHSBTWRCSYHMO-IARGMJFBSA-N. The full InChI is InChI=1S/C20H28Br2O4/c1-6-24-17(23)8-7-12(2)9-13(3)18-14(4)19-16(22)10-15(11-21)20(5,25-18)26-19/h7-10,13-14,16,18-19H,6,11H2,1-5H3/b8-7+,12-9+/t13-,14?,16?,18-,19?,20?/m1/s1.
What are the key properties of ethyl (2E,4E,6R)-6-[(3R)-6-bromo-8-(bromomethyl)-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-4-methylhepta-2,4-dienoate?
ethyl (2E,4E,6R)-6-[(3R)-6-bromo-8-(bromomethyl)-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-4-methylhepta-2,4-dienoate has a molecular weight of 492.25 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E,6R)-6-[(3R)-6-bromo-8-(bromomethyl)-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-4-methylhepta-2,4-dienoate is sourced from PubChem (CID 134938989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).