[(S)-ethoxy-[(1R,2S,4R,6R,7S)-4-iodo-2,6-dimethyl-3,5-dioxo-10-oxabicyclo[5.2.1]decan-2-yl]methyl] acetate

C16H23IO6 — CID 23642346

IUPAC[(S)-ethoxy-[(1R,2S,4R,6R,7S)-4-iodo-2,6-dimethyl-3,5-dioxo-10-oxabicyclo[5.2.1]decan-2-yl]methyl] acetate
SMILESCCO[C@@H](OC(C)=O)[C@@]1(C)C(=O)[C@H](I)C(=O)[C@H](C)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C16H23IO6/c1-5-21-15(22-9(3)18)16(4)11-7-6-10(23-11)8(2)13(19)12(17)14(16)20/h8,10-12,15H,5-7H2,1-4H3/t8-,10+,11-,12-,15+,16-/m1/s1
InChIKeyRFTHKLWFRLRHHW-QBZNVNDZSA-N
MW438.26 g/mol
LogP2.06
Rot. Bonds4

About [(S)-ethoxy-[(1R,2S,4R,6R,7S)-4-iodo-2,6-dimethyl-3,5-dioxo-10-oxabicyclo[5.2.1]decan-2-yl]methyl] acetate

[(S)-ethoxy-[(1R,2S,4R,6R,7S)-4-iodo-2,6-dimethyl-3,5-dioxo-10-oxabicyclo[5.2.1]decan-2-yl]methyl] acetate (PubChem CID 23642346) has the molecular formula C16H23IO6 and a molecular weight of 438.26 g/mol. Its IUPAC name is [(S)-ethoxy-[(1R,2S,4R,6R,7S)-4-iodo-2,6-dimethyl-3,5-dioxo-10-oxabicyclo[5.2.1]decan-2-yl]methyl] acetate.

Molecular Properties

Compound Name[(S)-ethoxy-[(1R,2S,4R,6R,7S)-4-iodo-2,6-dimethyl-3,5-dioxo-10-oxabicyclo[5.2.1]decan-2-yl]methyl] acetate
PubChem CID23642346
Molecular FormulaC16H23IO6
Molecular Weight438.26 g/mol
Exact Mass438.05
IUPAC Name[(S)-ethoxy-[(1R,2S,4R,6R,7S)-4-iodo-2,6-dimethyl-3,5-dioxo-10-oxabicyclo[5.2.1]decan-2-yl]methyl] acetate
SMILESCCO[C@@H](OC(C)=O)[C@@]1(C)C(=O)[C@H](I)C(=O)[C@H](C)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C16H23IO6/c1-5-21-15(22-9(3)18)16(4)11-7-6-10(23-11)8(2)13(19)12(17)14(16)20/h8,10-12,15H,5-7H2,1-4H3/t8-,10+,11-,12-,15+,16-/m1/s1
InChIKeyRFTHKLWFRLRHHW-QBZNVNDZSA-N
XLogP2.06
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.26
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(S)-ethoxy-[(1R,2S,4R,6R,7S)-4-iodo-2,6-dimethyl-3,5-dioxo-10-oxabicyclo[5.2.1]decan-2-yl]methyl] acetate?
The IUPAC name of [(S)-ethoxy-[(1R,2S,4R,6R,7S)-4-iodo-2,6-dimethyl-3,5-dioxo-10-oxabicyclo[5.2.1]decan-2-yl]methyl] acetate (CID 23642346) is [(S)-ethoxy-[(1R,2S,4R,6R,7S)-4-iodo-2,6-dimethyl-3,5-dioxo-10-oxabicyclo[5.2.1]decan-2-yl]methyl] acetate.
What is the SMILES notation for [(S)-ethoxy-[(1R,2S,4R,6R,7S)-4-iodo-2,6-dimethyl-3,5-dioxo-10-oxabicyclo[5.2.1]decan-2-yl]methyl] acetate?
The canonical SMILES for [(S)-ethoxy-[(1R,2S,4R,6R,7S)-4-iodo-2,6-dimethyl-3,5-dioxo-10-oxabicyclo[5.2.1]decan-2-yl]methyl] acetate is CCO[C@@H](OC(C)=O)[C@@]1(C)C(=O)[C@H](I)C(=O)[C@H](C)[C@@H]2CC[C@H]1O2.
What is the InChIKey of [(S)-ethoxy-[(1R,2S,4R,6R,7S)-4-iodo-2,6-dimethyl-3,5-dioxo-10-oxabicyclo[5.2.1]decan-2-yl]methyl] acetate?
The InChIKey is RFTHKLWFRLRHHW-QBZNVNDZSA-N. The full InChI is InChI=1S/C16H23IO6/c1-5-21-15(22-9(3)18)16(4)11-7-6-10(23-11)8(2)13(19)12(17)14(16)20/h8,10-12,15H,5-7H2,1-4H3/t8-,10+,11-,12-,15+,16-/m1/s1.
What are the key properties of [(S)-ethoxy-[(1R,2S,4R,6R,7S)-4-iodo-2,6-dimethyl-3,5-dioxo-10-oxabicyclo[5.2.1]decan-2-yl]methyl] acetate?
[(S)-ethoxy-[(1R,2S,4R,6R,7S)-4-iodo-2,6-dimethyl-3,5-dioxo-10-oxabicyclo[5.2.1]decan-2-yl]methyl] acetate has a molecular weight of 438.26 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-ethoxy-[(1R,2S,4R,6R,7S)-4-iodo-2,6-dimethyl-3,5-dioxo-10-oxabicyclo[5.2.1]decan-2-yl]methyl] acetate is sourced from PubChem (CID 23642346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).