[(1S,5R,6R)-5-hydroxy-3-(hydroxymethyl)-6-[(E)-1-iodoprop-1-en-2-yl]-4-oxocyclohex-2-en-1-yl] acetate

C12H15IO5 — CID 102036849

IUPAC[(1S,5R,6R)-5-hydroxy-3-(hydroxymethyl)-6-[(E)-1-iodoprop-1-en-2-yl]-4-oxocyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@H]1C=C(CO)C(=O)[C@H](O)[C@H]1/C(C)=C/I
InChIInChI=1S/C12H15IO5/c1-6(4-13)10-9(18-7(2)15)3-8(5-14)11(16)12(10)17/h3-4,9-10,12,14,17H,5H2,1-2H3/b6-4+/t9-,10-,12+/m0/s1
InChIKeyUHQHHIGONRCECV-VIZBCTSRSA-N
MW366.15 g/mol
LogP0.74
Rot. Bonds3

About [(1S,5R,6R)-5-hydroxy-3-(hydroxymethyl)-6-[(E)-1-iodoprop-1-en-2-yl]-4-oxocyclohex-2-en-1-yl] acetate

[(1S,5R,6R)-5-hydroxy-3-(hydroxymethyl)-6-[(E)-1-iodoprop-1-en-2-yl]-4-oxocyclohex-2-en-1-yl] acetate (PubChem CID 102036849) has the molecular formula C12H15IO5 and a molecular weight of 366.15 g/mol. Its IUPAC name is [(1S,5R,6R)-5-hydroxy-3-(hydroxymethyl)-6-[(E)-1-iodoprop-1-en-2-yl]-4-oxocyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,5R,6R)-5-hydroxy-3-(hydroxymethyl)-6-[(E)-1-iodoprop-1-en-2-yl]-4-oxocyclohex-2-en-1-yl] acetate
PubChem CID102036849
Molecular FormulaC12H15IO5
Molecular Weight366.15 g/mol
Exact Mass366.00
IUPAC Name[(1S,5R,6R)-5-hydroxy-3-(hydroxymethyl)-6-[(E)-1-iodoprop-1-en-2-yl]-4-oxocyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@H]1C=C(CO)C(=O)[C@H](O)[C@H]1/C(C)=C/I
InChIInChI=1S/C12H15IO5/c1-6(4-13)10-9(18-7(2)15)3-8(5-14)11(16)12(10)17/h3-4,9-10,12,14,17H,5H2,1-2H3/b6-4+/t9-,10-,12+/m0/s1
InChIKeyUHQHHIGONRCECV-VIZBCTSRSA-N
XLogP0.74
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.15
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

NCGC00180769-03_C17H24O6_2-Butenoic acid, 2-methyl-, (1S,5R,6S)-5-(acetyloxy)-3-(hydroxymethyl)-6-(1-methylethyl)-4-oxo-2-cyclohexen-1-yl ester, (2E)-
CID 13818684
[(1R,5S,6R)-3-(hydroxymethyl)-5-[(Z)-2-methylbut-2-enoyl]oxy-4-oxo-6-propan-2-ylcyclohex-2-en-1-yl] (Z)-2-methylbut-2-enoate
CID 145965341
[(1R,5S,6S)-3-(hydroxymethyl)-5-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (E)-4-hydroxy-2-methylbut-2-enoate
CID 15699875
[5-Hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylpentanoate
CID 45359639
[(1S,5R,6R)-3-(hydroxymethyl)-5-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate
CID 145970294
[(1R,5S,6S)-5-hydroxy-3-(hydroxymethyl)-4-oxo-6-propan-2-ylcyclohex-2-en-1-yl] (Z)-2-methylbut-2-enoate
CID 145975417
[(1R,5S,6R)-3-(hydroxymethyl)-5-[(Z)-2-methylbut-2-enoyl]oxy-4-oxo-6-propan-2-ylcyclohex-2-en-1-yl] (E)-2-methylbut-2-enoate
CID 145978329
[(3R,4R)-3-hydroxy-6-oxo-4-propan-2-ylcyclohexen-1-yl]methyl (E)-but-2-enoate
CID 72163828
Phorbasin C
CID 11036188
[(1R,5S,6R)-5-acetyloxy-3-(hydroxymethyl)-4-oxo-6-propan-2-ylcyclohex-2-en-1-yl] (E)-2-methylbut-2-enoate
CID 13818683
[(3S,4R,5R)-5-hydroxy-3-[(E)-2-methylbut-2-enoyl]oxy-6-oxo-4-propan-2-ylcyclohexen-1-yl]methyl (E)-2-methylbut-2-enoate
CID 14589110
[(1S,5R,6R)-3-(acetyloxymethyl)-5-hydroxy-4-oxo-6-propan-2-ylcyclohex-2-en-1-yl] (E)-2-methylbut-2-enoate
CID 14589116

Frequently Asked Questions

What is the IUPAC name of [(1S,5R,6R)-5-hydroxy-3-(hydroxymethyl)-6-[(E)-1-iodoprop-1-en-2-yl]-4-oxocyclohex-2-en-1-yl] acetate?
The IUPAC name of [(1S,5R,6R)-5-hydroxy-3-(hydroxymethyl)-6-[(E)-1-iodoprop-1-en-2-yl]-4-oxocyclohex-2-en-1-yl] acetate (CID 102036849) is [(1S,5R,6R)-5-hydroxy-3-(hydroxymethyl)-6-[(E)-1-iodoprop-1-en-2-yl]-4-oxocyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [(1S,5R,6R)-5-hydroxy-3-(hydroxymethyl)-6-[(E)-1-iodoprop-1-en-2-yl]-4-oxocyclohex-2-en-1-yl] acetate?
The canonical SMILES for [(1S,5R,6R)-5-hydroxy-3-(hydroxymethyl)-6-[(E)-1-iodoprop-1-en-2-yl]-4-oxocyclohex-2-en-1-yl] acetate is CC(=O)O[C@H]1C=C(CO)C(=O)[C@H](O)[C@H]1/C(C)=C/I.
What is the InChIKey of [(1S,5R,6R)-5-hydroxy-3-(hydroxymethyl)-6-[(E)-1-iodoprop-1-en-2-yl]-4-oxocyclohex-2-en-1-yl] acetate?
The InChIKey is UHQHHIGONRCECV-VIZBCTSRSA-N. The full InChI is InChI=1S/C12H15IO5/c1-6(4-13)10-9(18-7(2)15)3-8(5-14)11(16)12(10)17/h3-4,9-10,12,14,17H,5H2,1-2H3/b6-4+/t9-,10-,12+/m0/s1.
What are the key properties of [(1S,5R,6R)-5-hydroxy-3-(hydroxymethyl)-6-[(E)-1-iodoprop-1-en-2-yl]-4-oxocyclohex-2-en-1-yl] acetate?
[(1S,5R,6R)-5-hydroxy-3-(hydroxymethyl)-6-[(E)-1-iodoprop-1-en-2-yl]-4-oxocyclohex-2-en-1-yl] acetate has a molecular weight of 366.15 g/mol, XLogP of 0.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,6R)-5-hydroxy-3-(hydroxymethyl)-6-[(E)-1-iodoprop-1-en-2-yl]-4-oxocyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 102036849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).