(1R,9R,13S)-13-iodo-5,5-dimethyl-8-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one

C14H19IO2 — CID 11142509

IUPAC(1R,9R,13S)-13-iodo-5,5-dimethyl-8-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one
SMILESCC1(C)CC(=O)C2=C(C1)O[C@@H]1CCC[C@H]2[C@@H]1I
InChIInChI=1S/C14H19IO2/c1-14(2)6-9(16)12-8-4-3-5-10(13(8)15)17-11(12)7-14/h8,10,13H,3-7H2,1-2H3/t8-,10-,13+/m1/s1
InChIKeyCHVXLLMABLWZLF-JQEORGNBSA-N
MW346.21 g/mol
LogP3.63
Rot. Bonds

About (1R,9R,13S)-13-iodo-5,5-dimethyl-8-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one

(1R,9R,13S)-13-iodo-5,5-dimethyl-8-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one (PubChem CID 11142509) has the molecular formula C14H19IO2 and a molecular weight of 346.21 g/mol. Its IUPAC name is (1R,9R,13S)-13-iodo-5,5-dimethyl-8-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one.

Molecular Properties

Compound Name(1R,9R,13S)-13-iodo-5,5-dimethyl-8-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one
PubChem CID11142509
Molecular FormulaC14H19IO2
Molecular Weight346.21 g/mol
Exact Mass346.04
IUPAC Name(1R,9R,13S)-13-iodo-5,5-dimethyl-8-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one
SMILESCC1(C)CC(=O)C2=C(C1)O[C@@H]1CCC[C@H]2[C@@H]1I
InChIInChI=1S/C14H19IO2/c1-14(2)6-9(16)12-8-4-3-5-10(13(8)15)17-11(12)7-14/h8,10,13H,3-7H2,1-2H3/t8-,10-,13+/m1/s1
InChIKeyCHVXLLMABLWZLF-JQEORGNBSA-N
XLogP3.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.21
LogP ≤ 53.63
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,9R,13S)-13-iodo-5,5-dimethyl-8-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one with MolForge

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Launch Full Analysis

Related Compounds

(5aS,9aS)-3,3-dimethyl-2,4,5a,8,9,9a-hexahydrodibenzofuran-1-one
CID 10082122
methyl (3aR,8bS)-3-hydroxy-6,6-dimethyl-8-oxo-3a,5,7,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate
CID 132969808
(3aR,8bR)-3a,6,6-trimethyl-1,5,7,8b-tetrahydrofuro[2,3-b][1]benzofuran-2,8-dione
CID 703375
3,3,6,6-tetramethyl-9-[4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 12996042
9-(3-fluorocyclohexyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 140532637
(1S,9S)-5,5-dimethyl-9-pyrrolidin-1-yl-8-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one
CID 51006862
(1R,9S)-5,5-dimethyl-9-(propan-2-ylamino)-8-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one
CID 7160133
[(2R,4S)-4,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydro-2H-chromen-2-yl] acetate
CID 102160148
(3E)-7-iodo-3-(7-iodo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-ylidene)-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
CID 11049529
(4S)-2-hydroxy-7,7-dimethyl-4-phenyl-3,4,6,8-tetrahydro-2H-chromen-5-one
CID 102396317
(2R,3R)-6,6-dimethyl-2-nitro-3-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one
CID 7408067
(2R,3S)-6,6-dimethyl-2-nitro-3-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one
CID 7408066

Frequently Asked Questions

What is the IUPAC name of (1R,9R,13S)-13-iodo-5,5-dimethyl-8-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one?
The IUPAC name of (1R,9R,13S)-13-iodo-5,5-dimethyl-8-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one (CID 11142509) is (1R,9R,13S)-13-iodo-5,5-dimethyl-8-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one.
What is the SMILES notation for (1R,9R,13S)-13-iodo-5,5-dimethyl-8-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one?
The canonical SMILES for (1R,9R,13S)-13-iodo-5,5-dimethyl-8-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one is CC1(C)CC(=O)C2=C(C1)O[C@@H]1CCC[C@H]2[C@@H]1I.
What is the InChIKey of (1R,9R,13S)-13-iodo-5,5-dimethyl-8-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one?
The InChIKey is CHVXLLMABLWZLF-JQEORGNBSA-N. The full InChI is InChI=1S/C14H19IO2/c1-14(2)6-9(16)12-8-4-3-5-10(13(8)15)17-11(12)7-14/h8,10,13H,3-7H2,1-2H3/t8-,10-,13+/m1/s1.
What are the key properties of (1R,9R,13S)-13-iodo-5,5-dimethyl-8-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one?
(1R,9R,13S)-13-iodo-5,5-dimethyl-8-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one has a molecular weight of 346.21 g/mol, XLogP of 3.63, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,13S)-13-iodo-5,5-dimethyl-8-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one is sourced from PubChem (CID 11142509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).