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

C16H23IO6 — CID 42600836

IUPACmethyl 2-ethoxy-2-[(2S,4R,6R)-4-iodo-2,6-dimethyl-3,5-dioxo-10-oxabicyclo[5.2.1]decan-2-yl]acetate
SMILESCCOC(C(=O)OC)[C@@]1(C)C(=O)[C@H](I)C(=O)[C@H](C)C2CCC1O2
InChIInChI=1S/C16H23IO6/c1-5-22-14(15(20)21-4)16(3)10-7-6-9(23-10)8(2)12(18)11(17)13(16)19/h8-11,14H,5-7H2,1-4H3/t8-,9?,10?,11-,14?,16-/m1/s1
InChIKeyNGCWUSJUOBZCCF-XTTRUSAISA-N
MW438.26 g/mol
LogP1.71
Rot. Bonds4

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

methyl 2-ethoxy-2-[(2S,4R,6R)-4-iodo-2,6-dimethyl-3,5-dioxo-10-oxabicyclo[5.2.1]decan-2-yl]acetate (PubChem CID 42600836) has the molecular formula C16H23IO6 and a molecular weight of 438.26 g/mol. Its IUPAC name is methyl 2-ethoxy-2-[(2S,4R,6R)-4-iodo-2,6-dimethyl-3,5-dioxo-10-oxabicyclo[5.2.1]decan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-ethoxy-2-[(2S,4R,6R)-4-iodo-2,6-dimethyl-3,5-dioxo-10-oxabicyclo[5.2.1]decan-2-yl]acetate
PubChem CID42600836
Molecular FormulaC16H23IO6
Molecular Weight438.26 g/mol
Exact Mass438.05
IUPAC Namemethyl 2-ethoxy-2-[(2S,4R,6R)-4-iodo-2,6-dimethyl-3,5-dioxo-10-oxabicyclo[5.2.1]decan-2-yl]acetate
SMILESCCOC(C(=O)OC)[C@@]1(C)C(=O)[C@H](I)C(=O)[C@H](C)C2CCC1O2
InChIInChI=1S/C16H23IO6/c1-5-22-14(15(20)21-4)16(3)10-7-6-9(23-10)8(2)12(18)11(17)13(16)19/h8-11,14H,5-7H2,1-4H3/t8-,9?,10?,11-,14?,16-/m1/s1
InChIKeyNGCWUSJUOBZCCF-XTTRUSAISA-N
XLogP1.71
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 ≤ 51.71
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': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-ethoxy-2-[(2S,4R,6R)-4-iodo-2,6-dimethyl-3,5-dioxo-10-oxabicyclo[5.2.1]decan-2-yl]acetate?
The IUPAC name of methyl 2-ethoxy-2-[(2S,4R,6R)-4-iodo-2,6-dimethyl-3,5-dioxo-10-oxabicyclo[5.2.1]decan-2-yl]acetate (CID 42600836) is methyl 2-ethoxy-2-[(2S,4R,6R)-4-iodo-2,6-dimethyl-3,5-dioxo-10-oxabicyclo[5.2.1]decan-2-yl]acetate.
What is the SMILES notation for methyl 2-ethoxy-2-[(2S,4R,6R)-4-iodo-2,6-dimethyl-3,5-dioxo-10-oxabicyclo[5.2.1]decan-2-yl]acetate?
The canonical SMILES for methyl 2-ethoxy-2-[(2S,4R,6R)-4-iodo-2,6-dimethyl-3,5-dioxo-10-oxabicyclo[5.2.1]decan-2-yl]acetate is CCOC(C(=O)OC)[C@@]1(C)C(=O)[C@H](I)C(=O)[C@H](C)C2CCC1O2.
What is the InChIKey of methyl 2-ethoxy-2-[(2S,4R,6R)-4-iodo-2,6-dimethyl-3,5-dioxo-10-oxabicyclo[5.2.1]decan-2-yl]acetate?
The InChIKey is NGCWUSJUOBZCCF-XTTRUSAISA-N. The full InChI is InChI=1S/C16H23IO6/c1-5-22-14(15(20)21-4)16(3)10-7-6-9(23-10)8(2)12(18)11(17)13(16)19/h8-11,14H,5-7H2,1-4H3/t8-,9?,10?,11-,14?,16-/m1/s1.
What are the key properties of methyl 2-ethoxy-2-[(2S,4R,6R)-4-iodo-2,6-dimethyl-3,5-dioxo-10-oxabicyclo[5.2.1]decan-2-yl]acetate?
methyl 2-ethoxy-2-[(2S,4R,6R)-4-iodo-2,6-dimethyl-3,5-dioxo-10-oxabicyclo[5.2.1]decan-2-yl]acetate has a molecular weight of 438.26 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethoxy-2-[(2S,4R,6R)-4-iodo-2,6-dimethyl-3,5-dioxo-10-oxabicyclo[5.2.1]decan-2-yl]acetate is sourced from PubChem (CID 42600836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).