(4R)-7-[(1E,3E,5Z)-6-iodo-2,4-dimethylhepta-1,3,5-trienyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione

C18H23IO3 — CID 134940730

IUPAC(4R)-7-[(1E,3E,5Z)-6-iodo-2,4-dimethylhepta-1,3,5-trienyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione
SMILESC/C(I)=C/C(C)=C/C(C)=C/C1(C)C2OC(=O)[C@@]1(C)C(=O)C2C
InChIInChI=1S/C18H23IO3/c1-10(8-12(3)19)7-11(2)9-17(5)15-13(4)14(20)18(17,6)16(21)22-15/h7-9,13,15H,1-6H3/b10-7+,11-9+,12-8-/t13?,15?,17?,18-/m1/s1
InChIKeyJELVMMAKQDCNTJ-YBRJDNBISA-N
MW414.28 g/mol
LogP4.37
Rot. Bonds3

About (4R)-7-[(1E,3E,5Z)-6-iodo-2,4-dimethylhepta-1,3,5-trienyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione

(4R)-7-[(1E,3E,5Z)-6-iodo-2,4-dimethylhepta-1,3,5-trienyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione (PubChem CID 134940730) has the molecular formula C18H23IO3 and a molecular weight of 414.28 g/mol. Its IUPAC name is (4R)-7-[(1E,3E,5Z)-6-iodo-2,4-dimethylhepta-1,3,5-trienyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione.

Molecular Properties

Compound Name(4R)-7-[(1E,3E,5Z)-6-iodo-2,4-dimethylhepta-1,3,5-trienyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione
PubChem CID134940730
Molecular FormulaC18H23IO3
Molecular Weight414.28 g/mol
Exact Mass414.07
IUPAC Name(4R)-7-[(1E,3E,5Z)-6-iodo-2,4-dimethylhepta-1,3,5-trienyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione
SMILESC/C(I)=C/C(C)=C/C(C)=C/C1(C)C2OC(=O)[C@@]1(C)C(=O)C2C
InChIInChI=1S/C18H23IO3/c1-10(8-12(3)19)7-11(2)9-17(5)15-13(4)14(20)18(17,6)16(21)22-15/h7-9,13,15H,1-6H3/b10-7+,11-9+,12-8-/t13?,15?,17?,18-/m1/s1
InChIKeyJELVMMAKQDCNTJ-YBRJDNBISA-N
XLogP4.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.28
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (4R)-7-[(1E,3E,5Z)-6-iodo-2,4-dimethylhepta-1,3,5-trienyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-7-[(1E,3E,5Z)-6-iodo-2,4-dimethylhepta-1,3,5-trienyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione?
The IUPAC name of (4R)-7-[(1E,3E,5Z)-6-iodo-2,4-dimethylhepta-1,3,5-trienyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione (CID 134940730) is (4R)-7-[(1E,3E,5Z)-6-iodo-2,4-dimethylhepta-1,3,5-trienyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione.
What is the SMILES notation for (4R)-7-[(1E,3E,5Z)-6-iodo-2,4-dimethylhepta-1,3,5-trienyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione?
The canonical SMILES for (4R)-7-[(1E,3E,5Z)-6-iodo-2,4-dimethylhepta-1,3,5-trienyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione is C/C(I)=C/C(C)=C/C(C)=C/C1(C)C2OC(=O)[C@@]1(C)C(=O)C2C.
What is the InChIKey of (4R)-7-[(1E,3E,5Z)-6-iodo-2,4-dimethylhepta-1,3,5-trienyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione?
The InChIKey is JELVMMAKQDCNTJ-YBRJDNBISA-N. The full InChI is InChI=1S/C18H23IO3/c1-10(8-12(3)19)7-11(2)9-17(5)15-13(4)14(20)18(17,6)16(21)22-15/h7-9,13,15H,1-6H3/b10-7+,11-9+,12-8-/t13?,15?,17?,18-/m1/s1.
What are the key properties of (4R)-7-[(1E,3E,5Z)-6-iodo-2,4-dimethylhepta-1,3,5-trienyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione?
(4R)-7-[(1E,3E,5Z)-6-iodo-2,4-dimethylhepta-1,3,5-trienyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione has a molecular weight of 414.28 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-7-[(1E,3E,5Z)-6-iodo-2,4-dimethylhepta-1,3,5-trienyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione is sourced from PubChem (CID 134940730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).