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

C22H31BrO6 — CID 134938990

IUPACethyl (2E,4E,6R)-6-[(3R)-8-(acetyloxymethyl)-6-bromo-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=C2COC(C)=O)C1C
InChIInChI=1S/C22H31BrO6/c1-7-26-19(25)9-8-13(2)10-14(3)20-15(4)21-18(23)11-17(12-27-16(5)24)22(6,28-20)29-21/h8-11,14-15,18,20-21H,7,12H2,1-6H3/b9-8+,13-10+/t14-,15?,18?,20-,21?,22?/m1/s1
InChIKeyJUYAKEYGLUFBGZ-AABZPZJHSA-N
MW471.39 g/mol
LogP4.09
Rot. Bonds7

About ethyl (2E,4E,6R)-6-[(3R)-8-(acetyloxymethyl)-6-bromo-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)-8-(acetyloxymethyl)-6-bromo-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-4-methylhepta-2,4-dienoate (PubChem CID 134938990) has the molecular formula C22H31BrO6 and a molecular weight of 471.39 g/mol. Its IUPAC name is ethyl (2E,4E,6R)-6-[(3R)-8-(acetyloxymethyl)-6-bromo-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)-8-(acetyloxymethyl)-6-bromo-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-4-methylhepta-2,4-dienoate
PubChem CID134938990
Molecular FormulaC22H31BrO6
Molecular Weight471.39 g/mol
Exact Mass470.13
IUPAC Nameethyl (2E,4E,6R)-6-[(3R)-8-(acetyloxymethyl)-6-bromo-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=C2COC(C)=O)C1C
InChIInChI=1S/C22H31BrO6/c1-7-26-19(25)9-8-13(2)10-14(3)20-15(4)21-18(23)11-17(12-27-16(5)24)22(6,28-20)29-21/h8-11,14-15,18,20-21H,7,12H2,1-6H3/b9-8+,13-10+/t14-,15?,18?,20-,21?,22?/m1/s1
InChIKeyJUYAKEYGLUFBGZ-AABZPZJHSA-N
XLogP4.09
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.39
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-8-(acetyloxymethyl)-6-bromo-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)-8-(acetyloxymethyl)-6-bromo-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)-8-(acetyloxymethyl)-6-bromo-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-4-methylhepta-2,4-dienoate (CID 134938990) is ethyl (2E,4E,6R)-6-[(3R)-8-(acetyloxymethyl)-6-bromo-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)-8-(acetyloxymethyl)-6-bromo-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)-8-(acetyloxymethyl)-6-bromo-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=C2COC(C)=O)C1C.
What is the InChIKey of ethyl (2E,4E,6R)-6-[(3R)-8-(acetyloxymethyl)-6-bromo-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-4-methylhepta-2,4-dienoate?
The InChIKey is JUYAKEYGLUFBGZ-AABZPZJHSA-N. The full InChI is InChI=1S/C22H31BrO6/c1-7-26-19(25)9-8-13(2)10-14(3)20-15(4)21-18(23)11-17(12-27-16(5)24)22(6,28-20)29-21/h8-11,14-15,18,20-21H,7,12H2,1-6H3/b9-8+,13-10+/t14-,15?,18?,20-,21?,22?/m1/s1.
What are the key properties of ethyl (2E,4E,6R)-6-[(3R)-8-(acetyloxymethyl)-6-bromo-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)-8-(acetyloxymethyl)-6-bromo-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-4-methylhepta-2,4-dienoate has a molecular weight of 471.39 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E,6R)-6-[(3R)-8-(acetyloxymethyl)-6-bromo-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-4-methylhepta-2,4-dienoate is sourced from PubChem (CID 134938990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).