(3S,5S)-3-(iodomethyl)-2-oxaspiro[4.6]undecane-1,6-dione

C11H15IO3 — CID 102386336

IUPAC(3S,5S)-3-(iodomethyl)-2-oxaspiro[4.6]undecane-1,6-dione
SMILESO=C1CCCCC[C@]12C[C@@H](CI)OC2=O
InChIInChI=1S/C11H15IO3/c12-7-8-6-11(10(14)15-8)5-3-1-2-4-9(11)13/h8H,1-7H2/t8-,11-/m0/s1
InChIKeyAJUOOMAHQBHCHC-KWQFWETISA-N
MW322.14 g/mol
LogP2.26
Rot. Bonds1

About (3S,5S)-3-(iodomethyl)-2-oxaspiro[4.6]undecane-1,6-dione

(3S,5S)-3-(iodomethyl)-2-oxaspiro[4.6]undecane-1,6-dione (PubChem CID 102386336) has the molecular formula C11H15IO3 and a molecular weight of 322.14 g/mol. Its IUPAC name is (3S,5S)-3-(iodomethyl)-2-oxaspiro[4.6]undecane-1,6-dione.

Molecular Properties

Compound Name(3S,5S)-3-(iodomethyl)-2-oxaspiro[4.6]undecane-1,6-dione
PubChem CID102386336
Molecular FormulaC11H15IO3
Molecular Weight322.14 g/mol
Exact Mass322.01
IUPAC Name(3S,5S)-3-(iodomethyl)-2-oxaspiro[4.6]undecane-1,6-dione
SMILESO=C1CCCCC[C@]12C[C@@H](CI)OC2=O
InChIInChI=1S/C11H15IO3/c12-7-8-6-11(10(14)15-8)5-3-1-2-4-9(11)13/h8H,1-7H2/t8-,11-/m0/s1
InChIKeyAJUOOMAHQBHCHC-KWQFWETISA-N
XLogP2.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.14
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

spiro[5.6]dodecane-5,12-dione
CID 534624
(3S,8R)-3,8-bis(chloromethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione
CID 12711615
3-(bromomethyl)-2-oxaspiro[4.5]decan-1-one
CID 59051963
7-(iodomethyl)oxepan-2-one
CID 11807205
ethyl (9Z)-9-iodo-2-(iodomethyl)-3,4,5,6,7,8-hexahydro-2H-cycloocta[b]furan-3a-carboxylate
CID 102386340
3-(2-bromoethyl)-2-oxaspiro[4.5]decan-1-one
CID 142436847
spiro[13.14]octacosan-28-one
CID 12738452
3,8-dibutyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
CID 13436243
(5R)-9-methylidenespiro[4.4]nonan-4-one
CID 101143196
2-methyl-2-azaspiro[4.5]decane-1,6-dione
CID 121207625
3-(iodomethyl)-1,4-dioxepan-5-one
CID 10083712
(6R)-1-oxaspiro[5.5]undecan-11-one
CID 125451232

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-(iodomethyl)-2-oxaspiro[4.6]undecane-1,6-dione?
The IUPAC name of (3S,5S)-3-(iodomethyl)-2-oxaspiro[4.6]undecane-1,6-dione (CID 102386336) is (3S,5S)-3-(iodomethyl)-2-oxaspiro[4.6]undecane-1,6-dione.
What is the SMILES notation for (3S,5S)-3-(iodomethyl)-2-oxaspiro[4.6]undecane-1,6-dione?
The canonical SMILES for (3S,5S)-3-(iodomethyl)-2-oxaspiro[4.6]undecane-1,6-dione is O=C1CCCCC[C@]12C[C@@H](CI)OC2=O.
What is the InChIKey of (3S,5S)-3-(iodomethyl)-2-oxaspiro[4.6]undecane-1,6-dione?
The InChIKey is AJUOOMAHQBHCHC-KWQFWETISA-N. The full InChI is InChI=1S/C11H15IO3/c12-7-8-6-11(10(14)15-8)5-3-1-2-4-9(11)13/h8H,1-7H2/t8-,11-/m0/s1.
What are the key properties of (3S,5S)-3-(iodomethyl)-2-oxaspiro[4.6]undecane-1,6-dione?
(3S,5S)-3-(iodomethyl)-2-oxaspiro[4.6]undecane-1,6-dione has a molecular weight of 322.14 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-(iodomethyl)-2-oxaspiro[4.6]undecane-1,6-dione is sourced from PubChem (CID 102386336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).