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

C15H21IO6 — CID 23643721

IUPAC[(S)-[(1R,2S,4R,6R,7S)-4-iodo-2,6-dimethyl-3,5-dioxo-10-oxabicyclo[5.2.1]decan-2-yl]-methoxymethyl] acetate
SMILESCO[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/C15H21IO6/c1-7-9-5-6-10(22-9)15(3,13(19)11(16)12(7)18)14(20-4)21-8(2)17/h7,9-11,14H,5-6H2,1-4H3/t7-,9+,10-,11-,14+,15-/m1/s1
InChIKeyGDRUZAMGNUXWKO-DNEVQKMMSA-N
MW424.23 g/mol
LogP1.67
Rot. Bonds3

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

[(S)-[(1R,2S,4R,6R,7S)-4-iodo-2,6-dimethyl-3,5-dioxo-10-oxabicyclo[5.2.1]decan-2-yl]-methoxymethyl] acetate (PubChem CID 23643721) has the molecular formula C15H21IO6 and a molecular weight of 424.23 g/mol. Its IUPAC name is [(S)-[(1R,2S,4R,6R,7S)-4-iodo-2,6-dimethyl-3,5-dioxo-10-oxabicyclo[5.2.1]decan-2-yl]-methoxymethyl] acetate.

Molecular Properties

Compound Name[(S)-[(1R,2S,4R,6R,7S)-4-iodo-2,6-dimethyl-3,5-dioxo-10-oxabicyclo[5.2.1]decan-2-yl]-methoxymethyl] acetate
PubChem CID23643721
Molecular FormulaC15H21IO6
Molecular Weight424.23 g/mol
Exact Mass424.04
IUPAC Name[(S)-[(1R,2S,4R,6R,7S)-4-iodo-2,6-dimethyl-3,5-dioxo-10-oxabicyclo[5.2.1]decan-2-yl]-methoxymethyl] acetate
SMILESCO[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/C15H21IO6/c1-7-9-5-6-10(22-9)15(3,13(19)11(16)12(7)18)14(20-4)21-8(2)17/h7,9-11,14H,5-6H2,1-4H3/t7-,9+,10-,11-,14+,15-/m1/s1
InChIKeyGDRUZAMGNUXWKO-DNEVQKMMSA-N
XLogP1.67
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.23
LogP ≤ 51.67
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'}

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

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Frequently Asked Questions

What is the IUPAC name of [(S)-[(1R,2S,4R,6R,7S)-4-iodo-2,6-dimethyl-3,5-dioxo-10-oxabicyclo[5.2.1]decan-2-yl]-methoxymethyl] acetate?
The IUPAC name of [(S)-[(1R,2S,4R,6R,7S)-4-iodo-2,6-dimethyl-3,5-dioxo-10-oxabicyclo[5.2.1]decan-2-yl]-methoxymethyl] acetate (CID 23643721) is [(S)-[(1R,2S,4R,6R,7S)-4-iodo-2,6-dimethyl-3,5-dioxo-10-oxabicyclo[5.2.1]decan-2-yl]-methoxymethyl] acetate.
What is the SMILES notation for [(S)-[(1R,2S,4R,6R,7S)-4-iodo-2,6-dimethyl-3,5-dioxo-10-oxabicyclo[5.2.1]decan-2-yl]-methoxymethyl] acetate?
The canonical SMILES for [(S)-[(1R,2S,4R,6R,7S)-4-iodo-2,6-dimethyl-3,5-dioxo-10-oxabicyclo[5.2.1]decan-2-yl]-methoxymethyl] acetate is CO[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)-[(1R,2S,4R,6R,7S)-4-iodo-2,6-dimethyl-3,5-dioxo-10-oxabicyclo[5.2.1]decan-2-yl]-methoxymethyl] acetate?
The InChIKey is GDRUZAMGNUXWKO-DNEVQKMMSA-N. The full InChI is InChI=1S/C15H21IO6/c1-7-9-5-6-10(22-9)15(3,13(19)11(16)12(7)18)14(20-4)21-8(2)17/h7,9-11,14H,5-6H2,1-4H3/t7-,9+,10-,11-,14+,15-/m1/s1.
What are the key properties of [(S)-[(1R,2S,4R,6R,7S)-4-iodo-2,6-dimethyl-3,5-dioxo-10-oxabicyclo[5.2.1]decan-2-yl]-methoxymethyl] acetate?
[(S)-[(1R,2S,4R,6R,7S)-4-iodo-2,6-dimethyl-3,5-dioxo-10-oxabicyclo[5.2.1]decan-2-yl]-methoxymethyl] acetate has a molecular weight of 424.23 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-[(1R,2S,4R,6R,7S)-4-iodo-2,6-dimethyl-3,5-dioxo-10-oxabicyclo[5.2.1]decan-2-yl]-methoxymethyl] acetate is sourced from PubChem (CID 23643721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).