[(1S,3R)-3-hydroxy-4-(2-iodoethenylidene)-3,5,5-trimethylcyclohexyl] acetate

C26H38I2O6 — CID 139114406

IUPAC[(1S,3R)-3-hydroxy-4-(2-iodoethenylidene)-3,5,5-trimethylcyclohexyl] acetate
SMILESCC(=O)O[C@H]1CC(C)(C)C(=C=CI)[C@](C)(O)C1.CC(=O)O[C@H]1CC(C)(C)C(=C=CI)[C@](C)(O)C1
InChIInChI=1S/2C13H19IO3/c2*1-9(15)17-10-7-12(2,3)11(5-6-14)13(4,16)8-10/h2*6,10,16H,7-8H2,1-4H3/t2*5?,10-,13+/m00/s1
InChIKeyBTBJBBQPQYRXIF-CDTMPWNKSA-N
MW700.39 g/mol
LogP5.93
Rot. Bonds2

About [(1S,3R)-3-hydroxy-4-(2-iodoethenylidene)-3,5,5-trimethylcyclohexyl] acetate

[(1S,3R)-3-hydroxy-4-(2-iodoethenylidene)-3,5,5-trimethylcyclohexyl] acetate (PubChem CID 139114406) has the molecular formula C26H38I2O6 and a molecular weight of 700.39 g/mol. Its IUPAC name is [(1S,3R)-3-hydroxy-4-(2-iodoethenylidene)-3,5,5-trimethylcyclohexyl] acetate.

Molecular Properties

Compound Name[(1S,3R)-3-hydroxy-4-(2-iodoethenylidene)-3,5,5-trimethylcyclohexyl] acetate
PubChem CID139114406
Molecular FormulaC26H38I2O6
Molecular Weight700.39 g/mol
Exact Mass700.08
IUPAC Name[(1S,3R)-3-hydroxy-4-(2-iodoethenylidene)-3,5,5-trimethylcyclohexyl] acetate
SMILESCC(=O)O[C@H]1CC(C)(C)C(=C=CI)[C@](C)(O)C1.CC(=O)O[C@H]1CC(C)(C)C(=C=CI)[C@](C)(O)C1
InChIInChI=1S/2C13H19IO3/c2*1-9(15)17-10-7-12(2,3)11(5-6-14)13(4,16)8-10/h2*6,10,16H,7-8H2,1-4H3/t2*5?,10-,13+/m00/s1
InChIKeyBTBJBBQPQYRXIF-CDTMPWNKSA-N
XLogP5.93
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.39
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R)-4-[(2R,4S)-4-acetyloxy-2-hydroxy-2,6,6-trimethylcyclohexylidene]but-3-en-2-yl]oxyoxan-2-yl]methyl acetate
CID 162945599
[(1S,3R)-3-hydroxy-4-[(3E,5E,7E,9E,11E,13E,15E)-18-[(1R,4R,6S)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaenylidene]-3,5,5-trimethylcyclohexyl] acetate
CID 59370904
(3E,5E,7E,9E,11E,13E,15E)-18-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-1-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one;[3-hydroxy-4-[(3E,5E,7E,9E,11E,13E,15E)-18-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaenylidene]-3,5,5-trimethylcyclohexyl] acetate
CID 87544375
[(1S,3R)-3-hydroxy-4-[(3E,5E,7E,9E,11E,13E,15E)-17-hydroxy-3,7,12,16-tetramethyl-18-[(1S,4S,6R)-2,2,6-trimethyl-4-triethylsilyloxy-7-oxabicyclo[4.1.0]heptan-1-yl]octadeca-1,3,5,7,9,11,13,15-octaenylidene]-3,5,5-trimethylcyclohexyl] acetate
CID 57327581
[(1S,3R)-3-hydroxy-4-[(3E,5E,7E,9E,11Z)-11-[4-[(E)-2-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]ethenyl]-5-oxofuran-2-ylidene]-3,10-dimethylundeca-1,3,5,7,9-pentaenylidene]-3,5,5-trimethylcyclohexyl] acetate
CID 11104139
[3-hydroxy-4-[(3E,5E,7E,9E,11E)-11-[4-[(E)-2-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)ethenyl]-5-oxofuran-2-ylidene]-3,10-dimethylundeca-1,3,5,7,9-pentaenylidene]-3,5,5-trimethylcyclohexyl] acetate
CID 6381892
[(1S,3R)-3-hydroxy-4-[(3E,5E,7E,9E,11E)-11-[4-[(E)-2-[(4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl]-5-oxofuran-2-ylidene]-3,10-dimethylundeca-1,3,5,7,9-pentaenylidene]-3,5,5-trimethylcyclohexyl] acetate
CID 14213161
(3-hydroxy-3,5,5-trimethylcyclohexyl) acetate
CID 143263923
[6-[18-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-3-formyl-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl] acetate
CID 163035951
[(1S,3R)-3-acetyl-3,4,4-trimethylcyclopentyl] acetate
CID 15375852
cis-(1S,3S)-6-[(3Z)-5-hydroxy-3-methylpenta-1,3-dienylidene]-1,5,5-trimethylcyclohexane-1,3-diol
CID 11064913
(1-acetyloxy-2,2,6,6-tetramethylpiperidin-4-yl) acetate
CID 708860

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-hydroxy-4-(2-iodoethenylidene)-3,5,5-trimethylcyclohexyl] acetate?
The IUPAC name of [(1S,3R)-3-hydroxy-4-(2-iodoethenylidene)-3,5,5-trimethylcyclohexyl] acetate (CID 139114406) is [(1S,3R)-3-hydroxy-4-(2-iodoethenylidene)-3,5,5-trimethylcyclohexyl] acetate.
What is the SMILES notation for [(1S,3R)-3-hydroxy-4-(2-iodoethenylidene)-3,5,5-trimethylcyclohexyl] acetate?
The canonical SMILES for [(1S,3R)-3-hydroxy-4-(2-iodoethenylidene)-3,5,5-trimethylcyclohexyl] acetate is CC(=O)O[C@H]1CC(C)(C)C(=C=CI)[C@](C)(O)C1.CC(=O)O[C@H]1CC(C)(C)C(=C=CI)[C@](C)(O)C1.
What is the InChIKey of [(1S,3R)-3-hydroxy-4-(2-iodoethenylidene)-3,5,5-trimethylcyclohexyl] acetate?
The InChIKey is BTBJBBQPQYRXIF-CDTMPWNKSA-N. The full InChI is InChI=1S/2C13H19IO3/c2*1-9(15)17-10-7-12(2,3)11(5-6-14)13(4,16)8-10/h2*6,10,16H,7-8H2,1-4H3/t2*5?,10-,13+/m00/s1.
What are the key properties of [(1S,3R)-3-hydroxy-4-(2-iodoethenylidene)-3,5,5-trimethylcyclohexyl] acetate?
[(1S,3R)-3-hydroxy-4-(2-iodoethenylidene)-3,5,5-trimethylcyclohexyl] acetate has a molecular weight of 700.39 g/mol, XLogP of 5.93, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-hydroxy-4-(2-iodoethenylidene)-3,5,5-trimethylcyclohexyl] acetate is sourced from PubChem (CID 139114406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).