[(2R,4R,5S,6R)-5-iodo-2-methyl-1,7-dioxaspiro[5.5]undecan-4-yl] acetate

C12H19IO4 — CID 10689439

IUPAC[(2R,4R,5S,6R)-5-iodo-2-methyl-1,7-dioxaspiro[5.5]undecan-4-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H](C)O[C@]2(CCCCO2)[C@H]1I
InChIInChI=1S/C12H19IO4/c1-8-7-10(16-9(2)14)11(13)12(17-8)5-3-4-6-15-12/h8,10-11H,3-7H2,1-2H3/t8-,10-,11+,12-/m1/s1
InChIKeyFRBNRDQNUDDTGA-KXGXSXBTSA-N
MW354.18 g/mol
LogP2.43
Rot. Bonds1

About [(2R,4R,5S,6R)-5-iodo-2-methyl-1,7-dioxaspiro[5.5]undecan-4-yl] acetate

[(2R,4R,5S,6R)-5-iodo-2-methyl-1,7-dioxaspiro[5.5]undecan-4-yl] acetate (PubChem CID 10689439) has the molecular formula C12H19IO4 and a molecular weight of 354.18 g/mol. Its IUPAC name is [(2R,4R,5S,6R)-5-iodo-2-methyl-1,7-dioxaspiro[5.5]undecan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,4R,5S,6R)-5-iodo-2-methyl-1,7-dioxaspiro[5.5]undecan-4-yl] acetate
PubChem CID10689439
Molecular FormulaC12H19IO4
Molecular Weight354.18 g/mol
Exact Mass354.03
IUPAC Name[(2R,4R,5S,6R)-5-iodo-2-methyl-1,7-dioxaspiro[5.5]undecan-4-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H](C)O[C@]2(CCCCO2)[C@H]1I
InChIInChI=1S/C12H19IO4/c1-8-7-10(16-9(2)14)11(13)12(17-8)5-3-4-6-15-12/h8,10-11H,3-7H2,1-2H3/t8-,10-,11+,12-/m1/s1
InChIKeyFRBNRDQNUDDTGA-KXGXSXBTSA-N
XLogP2.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.18
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(10-acetyloxy-1,6-dioxaspiro[4.5]decan-8-yl) acetate
CID 175838176
[(1R,2R,3R,4R)-2,3,4-triacetyloxycyclopentyl] acetate
CID 101209546
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecan-12-yl acetate
CID 171402327
(7,9,13-trimethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl) acetate
CID 139595950
1-[(2S,3S,4R,5S)-3,4-dihydroxy-1,10-dioxaspiro[4.5]decan-2-yl]hexa-2,4-diyn-1-one
CID 102272538
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methyloxan-2-yl]methyl acetate
CID 134202816
[(1S,6R)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-yl] acetate
CID 10678728
[(1S,2R,3R,4R,5R)-2,3,4-triacetyloxy-5-methylcyclohexyl] acetate
CID 170294536
[(1S,2R)-2-acetyloxy-4-hydroxycyclopentyl] acetate
CID 67582047
(3R,4R,5S)-3,4-dihydroxy-1,10-dioxaspiro[4.5]decan-2-one
CID 71517007
[(3R,5R,6S)-5-acetyloxy-6-methyloxan-3-yl] acetate
CID 153365049

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5S,6R)-5-iodo-2-methyl-1,7-dioxaspiro[5.5]undecan-4-yl] acetate?
The IUPAC name of [(2R,4R,5S,6R)-5-iodo-2-methyl-1,7-dioxaspiro[5.5]undecan-4-yl] acetate (CID 10689439) is [(2R,4R,5S,6R)-5-iodo-2-methyl-1,7-dioxaspiro[5.5]undecan-4-yl] acetate.
What is the SMILES notation for [(2R,4R,5S,6R)-5-iodo-2-methyl-1,7-dioxaspiro[5.5]undecan-4-yl] acetate?
The canonical SMILES for [(2R,4R,5S,6R)-5-iodo-2-methyl-1,7-dioxaspiro[5.5]undecan-4-yl] acetate is CC(=O)O[C@@H]1C[C@@H](C)O[C@]2(CCCCO2)[C@H]1I.
What is the InChIKey of [(2R,4R,5S,6R)-5-iodo-2-methyl-1,7-dioxaspiro[5.5]undecan-4-yl] acetate?
The InChIKey is FRBNRDQNUDDTGA-KXGXSXBTSA-N. The full InChI is InChI=1S/C12H19IO4/c1-8-7-10(16-9(2)14)11(13)12(17-8)5-3-4-6-15-12/h8,10-11H,3-7H2,1-2H3/t8-,10-,11+,12-/m1/s1.
What are the key properties of [(2R,4R,5S,6R)-5-iodo-2-methyl-1,7-dioxaspiro[5.5]undecan-4-yl] acetate?
[(2R,4R,5S,6R)-5-iodo-2-methyl-1,7-dioxaspiro[5.5]undecan-4-yl] acetate has a molecular weight of 354.18 g/mol, XLogP of 2.43, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,5S,6R)-5-iodo-2-methyl-1,7-dioxaspiro[5.5]undecan-4-yl] acetate is sourced from PubChem (CID 10689439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).