2-[(5R)-5-[(Z,1S)-7-iodo-1-methoxyhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexen-1-yl]-5,5-dimethyl-1,3-dioxane

C23H31IO3 — CID 10696151

IUPAC2-[(5R)-5-[(Z,1S)-7-iodo-1-methoxyhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexen-1-yl]-5,5-dimethyl-1,3-dioxane
SMILESCO[C@H](C#C/C=C\C#CI)[C@@H]1CCC(C)=C(C2OCC(C)(C)CO2)C1(C)C
InChIInChI=1S/C23H31IO3/c1-17-12-13-18(19(25-6)11-9-7-8-10-14-24)23(4,5)20(17)21-26-15-22(2,3)16-27-21/h7-8,18-19,21H,12-13,15-16H2,1-6H3/b8-7-/t18-,19+/m0/s1
InChIKeyFJRQEDMRYWWWPL-AWTIPJNISA-N
MW482.40 g/mol
LogP5.11
Rot. Bonds3

About 2-[(5R)-5-[(Z,1S)-7-iodo-1-methoxyhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexen-1-yl]-5,5-dimethyl-1,3-dioxane

2-[(5R)-5-[(Z,1S)-7-iodo-1-methoxyhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexen-1-yl]-5,5-dimethyl-1,3-dioxane (PubChem CID 10696151) has the molecular formula C23H31IO3 and a molecular weight of 482.40 g/mol. Its IUPAC name is 2-[(5R)-5-[(Z,1S)-7-iodo-1-methoxyhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexen-1-yl]-5,5-dimethyl-1,3-dioxane.

Molecular Properties

Compound Name2-[(5R)-5-[(Z,1S)-7-iodo-1-methoxyhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexen-1-yl]-5,5-dimethyl-1,3-dioxane
PubChem CID10696151
Molecular FormulaC23H31IO3
Molecular Weight482.40 g/mol
Exact Mass482.13
IUPAC Name2-[(5R)-5-[(Z,1S)-7-iodo-1-methoxyhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexen-1-yl]-5,5-dimethyl-1,3-dioxane
SMILESCO[C@H](C#C/C=C\C#CI)[C@@H]1CCC(C)=C(C2OCC(C)(C)CO2)C1(C)C
InChIInChI=1S/C23H31IO3/c1-17-12-13-18(19(25-6)11-9-7-8-10-14-24)23(4,5)20(17)21-26-15-22(2,3)16-27-21/h7-8,18-19,21H,12-13,15-16H2,1-6H3/b8-7-/t18-,19+/m0/s1
InChIKeyFJRQEDMRYWWWPL-AWTIPJNISA-N
XLogP5.11
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.40
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5R)-5-[(Z,1S)-7-iodo-1-methoxyhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexen-1-yl]-5,5-dimethyl-1,3-dioxane?
The IUPAC name of 2-[(5R)-5-[(Z,1S)-7-iodo-1-methoxyhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexen-1-yl]-5,5-dimethyl-1,3-dioxane (CID 10696151) is 2-[(5R)-5-[(Z,1S)-7-iodo-1-methoxyhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexen-1-yl]-5,5-dimethyl-1,3-dioxane.
What is the SMILES notation for 2-[(5R)-5-[(Z,1S)-7-iodo-1-methoxyhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexen-1-yl]-5,5-dimethyl-1,3-dioxane?
The canonical SMILES for 2-[(5R)-5-[(Z,1S)-7-iodo-1-methoxyhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexen-1-yl]-5,5-dimethyl-1,3-dioxane is CO[C@H](C#C/C=C\C#CI)[C@@H]1CCC(C)=C(C2OCC(C)(C)CO2)C1(C)C.
What is the InChIKey of 2-[(5R)-5-[(Z,1S)-7-iodo-1-methoxyhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexen-1-yl]-5,5-dimethyl-1,3-dioxane?
The InChIKey is FJRQEDMRYWWWPL-AWTIPJNISA-N. The full InChI is InChI=1S/C23H31IO3/c1-17-12-13-18(19(25-6)11-9-7-8-10-14-24)23(4,5)20(17)21-26-15-22(2,3)16-27-21/h7-8,18-19,21H,12-13,15-16H2,1-6H3/b8-7-/t18-,19+/m0/s1.
What are the key properties of 2-[(5R)-5-[(Z,1S)-7-iodo-1-methoxyhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexen-1-yl]-5,5-dimethyl-1,3-dioxane?
2-[(5R)-5-[(Z,1S)-7-iodo-1-methoxyhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexen-1-yl]-5,5-dimethyl-1,3-dioxane has a molecular weight of 482.40 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R)-5-[(Z,1S)-7-iodo-1-methoxyhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexen-1-yl]-5,5-dimethyl-1,3-dioxane is sourced from PubChem (CID 10696151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).