ethyl (2E,4E)-6-[(4R,5R,6S)-6-[(E)-4-iodobut-3-en-1-ynyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-4-methylhexa-2,4-dienoate

C20H27IO4 — CID 102222986

IUPACethyl (2E,4E)-6-[(4R,5R,6S)-6-[(E)-4-iodobut-3-en-1-ynyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-4-methylhexa-2,4-dienoate
SMILESCCOC(=O)/C=C/C(C)=C/C[C@H]1OC(C)(C)O[C@H](C#C/C=C/I)[C@@H]1C
InChIInChI=1S/C20H27IO4/c1-6-23-19(22)13-11-15(2)10-12-18-16(3)17(9-7-8-14-21)24-20(4,5)25-18/h8,10-11,13-14,16-18H,6,12H2,1-5H3/b13-11+,14-8+,15-10+/t16-,17+,18+/m0/s1
InChIKeyFBGFGAJLDDLDAU-WDDWIWBYSA-N
MW458.34 g/mol
LogP4.55
Rot. Bonds5

About ethyl (2E,4E)-6-[(4R,5R,6S)-6-[(E)-4-iodobut-3-en-1-ynyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-4-methylhexa-2,4-dienoate

ethyl (2E,4E)-6-[(4R,5R,6S)-6-[(E)-4-iodobut-3-en-1-ynyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-4-methylhexa-2,4-dienoate (PubChem CID 102222986) has the molecular formula C20H27IO4 and a molecular weight of 458.34 g/mol. Its IUPAC name is ethyl (2E,4E)-6-[(4R,5R,6S)-6-[(E)-4-iodobut-3-en-1-ynyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-4-methylhexa-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-6-[(4R,5R,6S)-6-[(E)-4-iodobut-3-en-1-ynyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-4-methylhexa-2,4-dienoate
PubChem CID102222986
Molecular FormulaC20H27IO4
Molecular Weight458.34 g/mol
Exact Mass458.10
IUPAC Nameethyl (2E,4E)-6-[(4R,5R,6S)-6-[(E)-4-iodobut-3-en-1-ynyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-4-methylhexa-2,4-dienoate
SMILESCCOC(=O)/C=C/C(C)=C/C[C@H]1OC(C)(C)O[C@H](C#C/C=C/I)[C@@H]1C
InChIInChI=1S/C20H27IO4/c1-6-23-19(22)13-11-15(2)10-12-18-16(3)17(9-7-8-14-21)24-20(4,5)25-18/h8,10-11,13-14,16-18H,6,12H2,1-5H3/b13-11+,14-8+,15-10+/t16-,17+,18+/m0/s1
InChIKeyFBGFGAJLDDLDAU-WDDWIWBYSA-N
XLogP4.55
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.34
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl (2E,4E)-6-[(4R,5R,6S)-6-[(E)-4-iodobut-3-en-1-ynyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-4-methylhexa-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)-6-[(4R,5R,6S)-6-[(E)-4-iodobut-3-en-1-ynyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-4-methylhexa-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-6-[(4R,5R,6S)-6-[(E)-4-iodobut-3-en-1-ynyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-4-methylhexa-2,4-dienoate (CID 102222986) is ethyl (2E,4E)-6-[(4R,5R,6S)-6-[(E)-4-iodobut-3-en-1-ynyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-4-methylhexa-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-6-[(4R,5R,6S)-6-[(E)-4-iodobut-3-en-1-ynyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-4-methylhexa-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-6-[(4R,5R,6S)-6-[(E)-4-iodobut-3-en-1-ynyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-4-methylhexa-2,4-dienoate is CCOC(=O)/C=C/C(C)=C/C[C@H]1OC(C)(C)O[C@H](C#C/C=C/I)[C@@H]1C.
What is the InChIKey of ethyl (2E,4E)-6-[(4R,5R,6S)-6-[(E)-4-iodobut-3-en-1-ynyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-4-methylhexa-2,4-dienoate?
The InChIKey is FBGFGAJLDDLDAU-WDDWIWBYSA-N. The full InChI is InChI=1S/C20H27IO4/c1-6-23-19(22)13-11-15(2)10-12-18-16(3)17(9-7-8-14-21)24-20(4,5)25-18/h8,10-11,13-14,16-18H,6,12H2,1-5H3/b13-11+,14-8+,15-10+/t16-,17+,18+/m0/s1.
What are the key properties of ethyl (2E,4E)-6-[(4R,5R,6S)-6-[(E)-4-iodobut-3-en-1-ynyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-4-methylhexa-2,4-dienoate?
ethyl (2E,4E)-6-[(4R,5R,6S)-6-[(E)-4-iodobut-3-en-1-ynyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-4-methylhexa-2,4-dienoate has a molecular weight of 458.34 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-6-[(4R,5R,6S)-6-[(E)-4-iodobut-3-en-1-ynyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-4-methylhexa-2,4-dienoate is sourced from PubChem (CID 102222986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).