(1R,4R,5R)-1-[4-(4-chlorophenyl)butyl]-4-iodo-6-oxabicyclo[3.2.1]octan-7-one

C17H20ClIO2 — CID 67780852

IUPAC(1R,4R,5R)-1-[4-(4-chlorophenyl)butyl]-4-iodo-6-oxabicyclo[3.2.1]octan-7-one
SMILESO=C1O[C@@H]2C[C@@]1(CCCCc1ccc(Cl)cc1)CC[C@H]2I
InChIInChI=1S/C17H20ClIO2/c18-13-6-4-12(5-7-13)3-1-2-9-17-10-8-14(19)15(11-17)21-16(17)20/h4-7,14-15H,1-3,8-11H2/t14-,15-,17-/m1/s1
InChIKeyKSDOGIUQSOMMEU-BFYDXBDKSA-N
MW418.70 g/mol
LogP4.95
Rot. Bonds5

About (1R,4R,5R)-1-[4-(4-chlorophenyl)butyl]-4-iodo-6-oxabicyclo[3.2.1]octan-7-one

(1R,4R,5R)-1-[4-(4-chlorophenyl)butyl]-4-iodo-6-oxabicyclo[3.2.1]octan-7-one (PubChem CID 67780852) has the molecular formula C17H20ClIO2 and a molecular weight of 418.70 g/mol. Its IUPAC name is (1R,4R,5R)-1-[4-(4-chlorophenyl)butyl]-4-iodo-6-oxabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Name(1R,4R,5R)-1-[4-(4-chlorophenyl)butyl]-4-iodo-6-oxabicyclo[3.2.1]octan-7-one
PubChem CID67780852
Molecular FormulaC17H20ClIO2
Molecular Weight418.70 g/mol
Exact Mass418.02
IUPAC Name(1R,4R,5R)-1-[4-(4-chlorophenyl)butyl]-4-iodo-6-oxabicyclo[3.2.1]octan-7-one
SMILESO=C1O[C@@H]2C[C@@]1(CCCCc1ccc(Cl)cc1)CC[C@H]2I
InChIInChI=1S/C17H20ClIO2/c18-13-6-4-12(5-7-13)3-1-2-9-17-10-8-14(19)15(11-17)21-16(17)20/h4-7,14-15H,1-3,8-11H2/t14-,15-,17-/m1/s1
InChIKeyKSDOGIUQSOMMEU-BFYDXBDKSA-N
XLogP4.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.70
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R)-1-[4-(4-chlorophenyl)butyl]-4-iodo-6-oxabicyclo[3.2.1]octan-7-one?
The IUPAC name of (1R,4R,5R)-1-[4-(4-chlorophenyl)butyl]-4-iodo-6-oxabicyclo[3.2.1]octan-7-one (CID 67780852) is (1R,4R,5R)-1-[4-(4-chlorophenyl)butyl]-4-iodo-6-oxabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for (1R,4R,5R)-1-[4-(4-chlorophenyl)butyl]-4-iodo-6-oxabicyclo[3.2.1]octan-7-one?
The canonical SMILES for (1R,4R,5R)-1-[4-(4-chlorophenyl)butyl]-4-iodo-6-oxabicyclo[3.2.1]octan-7-one is O=C1O[C@@H]2C[C@@]1(CCCCc1ccc(Cl)cc1)CC[C@H]2I.
What is the InChIKey of (1R,4R,5R)-1-[4-(4-chlorophenyl)butyl]-4-iodo-6-oxabicyclo[3.2.1]octan-7-one?
The InChIKey is KSDOGIUQSOMMEU-BFYDXBDKSA-N. The full InChI is InChI=1S/C17H20ClIO2/c18-13-6-4-12(5-7-13)3-1-2-9-17-10-8-14(19)15(11-17)21-16(17)20/h4-7,14-15H,1-3,8-11H2/t14-,15-,17-/m1/s1.
What are the key properties of (1R,4R,5R)-1-[4-(4-chlorophenyl)butyl]-4-iodo-6-oxabicyclo[3.2.1]octan-7-one?
(1R,4R,5R)-1-[4-(4-chlorophenyl)butyl]-4-iodo-6-oxabicyclo[3.2.1]octan-7-one has a molecular weight of 418.70 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R)-1-[4-(4-chlorophenyl)butyl]-4-iodo-6-oxabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 67780852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).