(3-oxo-4-oxatricyclo[5.2.2.02,6]undecan-8-yl) 2-iodobutanoate

C14H19IO4 — CID 129121598

IUPAC(3-oxo-4-oxatricyclo[5.2.2.02,6]undecan-8-yl) 2-iodobutanoate
SMILESCCC(I)C(=O)OC1CC2CCC1C1COC(=O)C21
InChIInChI=1S/C14H19IO4/c1-2-10(15)13(16)19-11-5-7-3-4-8(11)9-6-18-14(17)12(7)9/h7-12H,2-6H2,1H3
InChIKeyMONMXKWNPFSNRQ-UHFFFAOYSA-N
MW378.21 g/mol
LogP2.33
Rot. Bonds3

About (3-oxo-4-oxatricyclo[5.2.2.02,6]undecan-8-yl) 2-iodobutanoate

(3-oxo-4-oxatricyclo[5.2.2.02,6]undecan-8-yl) 2-iodobutanoate (PubChem CID 129121598) has the molecular formula C14H19IO4 and a molecular weight of 378.21 g/mol. Its IUPAC name is (3-oxo-4-oxatricyclo[5.2.2.02,6]undecan-8-yl) 2-iodobutanoate.

Molecular Properties

Compound Name(3-oxo-4-oxatricyclo[5.2.2.02,6]undecan-8-yl) 2-iodobutanoate
PubChem CID129121598
Molecular FormulaC14H19IO4
Molecular Weight378.21 g/mol
Exact Mass378.03
IUPAC Name(3-oxo-4-oxatricyclo[5.2.2.02,6]undecan-8-yl) 2-iodobutanoate
SMILESCCC(I)C(=O)OC1CC2CCC1C1COC(=O)C21
InChIInChI=1S/C14H19IO4/c1-2-10(15)13(16)19-11-5-7-3-4-8(11)9-6-18-14(17)12(7)9/h7-12H,2-6H2,1H3
InChIKeyMONMXKWNPFSNRQ-UHFFFAOYSA-N
XLogP2.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.21
LogP ≤ 52.33
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

[(7S)-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl] 2-methylprop-2-enoate
CID 126487493
(9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate;(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate
CID 159028024
(9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate;(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate
CID 159726736
3-[(3-oxo-4-oxatricyclo[5.2.2.02,6]undecan-8-yl)oxycarbonyl]but-3-enyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-triene-9-carboxylate
CID 130305717
(1S,2S,6S,7S)-4-oxatricyclo[5.2.1.02,6]decan-3-one
CID 124787625
(1S,2S,6R,7R)-4-oxatricyclo[5.2.1.02,6]decan-3-one
CID 11804959
(1S,2R,6R,7S)-4-oxatricyclo[5.2.1.02,6]decan-3-one
CID 98519994
(12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) propanoate
CID 71001624
(3-methylidene-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 162025105
(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 70888779
(3-oxo-4-oxatricyclo[5.2.2.02,6]undecan-8-yl)oxysulfonyl-(trifluoromethylsulfonyl)azanide
CID 140750686
(9-ethoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(9-ethoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate;methane;(9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate;(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate
CID 163891429

Frequently Asked Questions

What is the IUPAC name of (3-oxo-4-oxatricyclo[5.2.2.02,6]undecan-8-yl) 2-iodobutanoate?
The IUPAC name of (3-oxo-4-oxatricyclo[5.2.2.02,6]undecan-8-yl) 2-iodobutanoate (CID 129121598) is (3-oxo-4-oxatricyclo[5.2.2.02,6]undecan-8-yl) 2-iodobutanoate.
What is the SMILES notation for (3-oxo-4-oxatricyclo[5.2.2.02,6]undecan-8-yl) 2-iodobutanoate?
The canonical SMILES for (3-oxo-4-oxatricyclo[5.2.2.02,6]undecan-8-yl) 2-iodobutanoate is CCC(I)C(=O)OC1CC2CCC1C1COC(=O)C21.
What is the InChIKey of (3-oxo-4-oxatricyclo[5.2.2.02,6]undecan-8-yl) 2-iodobutanoate?
The InChIKey is MONMXKWNPFSNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19IO4/c1-2-10(15)13(16)19-11-5-7-3-4-8(11)9-6-18-14(17)12(7)9/h7-12H,2-6H2,1H3.
What are the key properties of (3-oxo-4-oxatricyclo[5.2.2.02,6]undecan-8-yl) 2-iodobutanoate?
(3-oxo-4-oxatricyclo[5.2.2.02,6]undecan-8-yl) 2-iodobutanoate has a molecular weight of 378.21 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-4-oxatricyclo[5.2.2.02,6]undecan-8-yl) 2-iodobutanoate is sourced from PubChem (CID 129121598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).