(1R,4S,5R)-4-cyclohexyl-5-iodo-1-phenyl-3-oxabicyclo[3.1.0]hexan-2-one

C17H19IO2 — CID 72551420

IUPAC(1R,4S,5R)-4-cyclohexyl-5-iodo-1-phenyl-3-oxabicyclo[3.1.0]hexan-2-one
SMILESO=C1O[C@@H](C2CCCCC2)[C@@]2(I)C[C@@]12c1ccccc1
InChIInChI=1S/C17H19IO2/c18-17-11-16(17,13-9-5-2-6-10-13)15(19)20-14(17)12-7-3-1-4-8-12/h2,5-6,9-10,12,14H,1,3-4,7-8,11H2/t14-,16+,17-/m0/s1
InChIKeyGGZZZANYCNZOME-UAGQMJEPSA-N
MW382.24 g/mol
LogP4.01
Rot. Bonds2

About (1R,4S,5R)-4-cyclohexyl-5-iodo-1-phenyl-3-oxabicyclo[3.1.0]hexan-2-one

(1R,4S,5R)-4-cyclohexyl-5-iodo-1-phenyl-3-oxabicyclo[3.1.0]hexan-2-one (PubChem CID 72551420) has the molecular formula C17H19IO2 and a molecular weight of 382.24 g/mol. Its IUPAC name is (1R,4S,5R)-4-cyclohexyl-5-iodo-1-phenyl-3-oxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1R,4S,5R)-4-cyclohexyl-5-iodo-1-phenyl-3-oxabicyclo[3.1.0]hexan-2-one
PubChem CID72551420
Molecular FormulaC17H19IO2
Molecular Weight382.24 g/mol
Exact Mass382.04
IUPAC Name(1R,4S,5R)-4-cyclohexyl-5-iodo-1-phenyl-3-oxabicyclo[3.1.0]hexan-2-one
SMILESO=C1O[C@@H](C2CCCCC2)[C@@]2(I)C[C@@]12c1ccccc1
InChIInChI=1S/C17H19IO2/c18-17-11-16(17,13-9-5-2-6-10-13)15(19)20-14(17)12-7-3-1-4-8-12/h2,5-6,9-10,12,14H,1,3-4,7-8,11H2/t14-,16+,17-/m0/s1
InChIKeyGGZZZANYCNZOME-UAGQMJEPSA-N
XLogP4.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.24
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,4S,5R)-4-cyclohexyl-5-iodo-1-phenyl-3-oxabicyclo[3.1.0]hexan-2-one with MolForge

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Related Compounds

(2R,5R)-5-cyclohexyl-2-methyl-5-phenyl-1,3-dioxolan-4-one
CID 59885970
(2S,5S)-5-cyclohexyl-2-methyl-5-phenyl-1,3-dioxolan-4-one;(2R,5R)-5-cyclohexyl-2-methyl-5-phenyl-1,3-dioxolan-4-one;methane
CID 158370028
cis-(2S,3R)-3-cyclohexyl-2-ethyl-2-phenylcyclobutan-1-one
CID 135023929
(1S,8S)-10,10-diphenyl-9-oxabicyclo[6.2.0]decane
CID 101105707
(2S,3'R)-3'-cyclohexylspiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one
CID 11139739
(3aR,7aS)-7a-phenyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
CID 58954920
(3S,4aS,8aS)-3-hydroxy-3-phenyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-2-one
CID 125483700
benzene;cyclohexylcyclohexane
CID 160520949
(4Z)-4-[chloro(phenyl)methylidene]-5-cyclohexyl-1,3-oxazolidin-2-one
CID 102370374
1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene;biphenylene
CID 161014557
cyclohexylcyclohexane;2-hydroxybenzoic acid
CID 70398658
4-cyclohexyl-3-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 142507215

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R)-4-cyclohexyl-5-iodo-1-phenyl-3-oxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1R,4S,5R)-4-cyclohexyl-5-iodo-1-phenyl-3-oxabicyclo[3.1.0]hexan-2-one (CID 72551420) is (1R,4S,5R)-4-cyclohexyl-5-iodo-1-phenyl-3-oxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1R,4S,5R)-4-cyclohexyl-5-iodo-1-phenyl-3-oxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1R,4S,5R)-4-cyclohexyl-5-iodo-1-phenyl-3-oxabicyclo[3.1.0]hexan-2-one is O=C1O[C@@H](C2CCCCC2)[C@@]2(I)C[C@@]12c1ccccc1.
What is the InChIKey of (1R,4S,5R)-4-cyclohexyl-5-iodo-1-phenyl-3-oxabicyclo[3.1.0]hexan-2-one?
The InChIKey is GGZZZANYCNZOME-UAGQMJEPSA-N. The full InChI is InChI=1S/C17H19IO2/c18-17-11-16(17,13-9-5-2-6-10-13)15(19)20-14(17)12-7-3-1-4-8-12/h2,5-6,9-10,12,14H,1,3-4,7-8,11H2/t14-,16+,17-/m0/s1.
What are the key properties of (1R,4S,5R)-4-cyclohexyl-5-iodo-1-phenyl-3-oxabicyclo[3.1.0]hexan-2-one?
(1R,4S,5R)-4-cyclohexyl-5-iodo-1-phenyl-3-oxabicyclo[3.1.0]hexan-2-one has a molecular weight of 382.24 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R)-4-cyclohexyl-5-iodo-1-phenyl-3-oxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 72551420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).