8-O-[(1S,2E,4E,6E)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]nona-2,4,6,8-tetraenyl] 1-O-methyl (E)-oct-2-en-6-ynedioate

C23H28O6 — CID 11258087

IUPAC8-O-[(1S,2E,4E,6E)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]nona-2,4,6,8-tetraenyl] 1-O-methyl (E)-oct-2-en-6-ynedioate
SMILESC=C/C=C/C=C/C=C/[C@H](OC(=O)C#CCC/C=C/C(=O)OC)[C@H]1COC(C)(C)O1
InChIInChI=1S/C23H28O6/c1-5-6-7-8-9-12-15-19(20-18-27-23(2,3)29-20)28-22(25)17-14-11-10-13-16-21(24)26-4/h5-9,12-13,15-16,19-20H,1,10-11,18H2,2-4H3/b7-6+,9-8+,15-12+,16-13+/t19-,20+/m0/s1
InChIKeyBGYRIRAZPJVIJJ-UHXUOTHOSA-N
MW400.47 g/mol
LogP3.42
Rot. Bonds9

About 8-O-[(1S,2E,4E,6E)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]nona-2,4,6,8-tetraenyl] 1-O-methyl (E)-oct-2-en-6-ynedioate

8-O-[(1S,2E,4E,6E)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]nona-2,4,6,8-tetraenyl] 1-O-methyl (E)-oct-2-en-6-ynedioate (PubChem CID 11258087) has the molecular formula C23H28O6 and a molecular weight of 400.47 g/mol. Its IUPAC name is 8-O-[(1S,2E,4E,6E)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]nona-2,4,6,8-tetraenyl] 1-O-methyl (E)-oct-2-en-6-ynedioate.

Molecular Properties

Compound Name8-O-[(1S,2E,4E,6E)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]nona-2,4,6,8-tetraenyl] 1-O-methyl (E)-oct-2-en-6-ynedioate
PubChem CID11258087
Molecular FormulaC23H28O6
Molecular Weight400.47 g/mol
Exact Mass400.19
IUPAC Name8-O-[(1S,2E,4E,6E)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]nona-2,4,6,8-tetraenyl] 1-O-methyl (E)-oct-2-en-6-ynedioate
SMILESC=C/C=C/C=C/C=C/[C@H](OC(=O)C#CCC/C=C/C(=O)OC)[C@H]1COC(C)(C)O1
InChIInChI=1S/C23H28O6/c1-5-6-7-8-9-12-15-19(20-18-27-23(2,3)29-20)28-22(25)17-14-11-10-13-16-21(24)26-4/h5-9,12-13,15-16,19-20H,1,10-11,18H2,2-4H3/b7-6+,9-8+,15-12+,16-13+/t19-,20+/m0/s1
InChIKeyBGYRIRAZPJVIJJ-UHXUOTHOSA-N
XLogP3.42
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 8-O-[(1S,2E,4E,6E)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]nona-2,4,6,8-tetraenyl] 1-O-methyl (E)-oct-2-en-6-ynedioate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 8-O-[(1S,2E,4E,6E)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]nona-2,4,6,8-tetraenyl] 1-O-methyl (E)-oct-2-en-6-ynedioate?
The IUPAC name of 8-O-[(1S,2E,4E,6E)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]nona-2,4,6,8-tetraenyl] 1-O-methyl (E)-oct-2-en-6-ynedioate (CID 11258087) is 8-O-[(1S,2E,4E,6E)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]nona-2,4,6,8-tetraenyl] 1-O-methyl (E)-oct-2-en-6-ynedioate.
What is the SMILES notation for 8-O-[(1S,2E,4E,6E)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]nona-2,4,6,8-tetraenyl] 1-O-methyl (E)-oct-2-en-6-ynedioate?
The canonical SMILES for 8-O-[(1S,2E,4E,6E)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]nona-2,4,6,8-tetraenyl] 1-O-methyl (E)-oct-2-en-6-ynedioate is C=C/C=C/C=C/C=C/[C@H](OC(=O)C#CCC/C=C/C(=O)OC)[C@H]1COC(C)(C)O1.
What is the InChIKey of 8-O-[(1S,2E,4E,6E)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]nona-2,4,6,8-tetraenyl] 1-O-methyl (E)-oct-2-en-6-ynedioate?
The InChIKey is BGYRIRAZPJVIJJ-UHXUOTHOSA-N. The full InChI is InChI=1S/C23H28O6/c1-5-6-7-8-9-12-15-19(20-18-27-23(2,3)29-20)28-22(25)17-14-11-10-13-16-21(24)26-4/h5-9,12-13,15-16,19-20H,1,10-11,18H2,2-4H3/b7-6+,9-8+,15-12+,16-13+/t19-,20+/m0/s1.
What are the key properties of 8-O-[(1S,2E,4E,6E)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]nona-2,4,6,8-tetraenyl] 1-O-methyl (E)-oct-2-en-6-ynedioate?
8-O-[(1S,2E,4E,6E)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]nona-2,4,6,8-tetraenyl] 1-O-methyl (E)-oct-2-en-6-ynedioate has a molecular weight of 400.47 g/mol, XLogP of 3.42, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-[(1S,2E,4E,6E)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]nona-2,4,6,8-tetraenyl] 1-O-methyl (E)-oct-2-en-6-ynedioate is sourced from PubChem (CID 11258087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).