[(1S,2R,6S,7R)-2-methyl-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl acetate

C12H14O6 — CID 10491135

IUPAC[(1S,2R,6S,7R)-2-methyl-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl acetate
SMILESCC(=O)OC[C@@]12CC[C@@H](O1)[C@H]1C(=O)OC(=O)[C@]12C
InChIInChI=1S/C12H14O6/c1-6(13)16-5-12-4-3-7(18-12)8-9(14)17-10(15)11(8,12)2/h7-8H,3-5H2,1-2H3/t7-,8+,11+,12-/m1/s1
InChIKeyHWSYCHFKYRCGOS-UFGYURQFSA-N
MW254.24 g/mol
LogP0.19
Rot. Bonds2

About [(1S,2R,6S,7R)-2-methyl-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl acetate

[(1S,2R,6S,7R)-2-methyl-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl acetate (PubChem CID 10491135) has the molecular formula C12H14O6 and a molecular weight of 254.24 g/mol. Its IUPAC name is [(1S,2R,6S,7R)-2-methyl-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,2R,6S,7R)-2-methyl-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl acetate
PubChem CID10491135
Molecular FormulaC12H14O6
Molecular Weight254.24 g/mol
Exact Mass254.08
IUPAC Name[(1S,2R,6S,7R)-2-methyl-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl acetate
SMILESCC(=O)OC[C@@]12CC[C@@H](O1)[C@H]1C(=O)OC(=O)[C@]12C
InChIInChI=1S/C12H14O6/c1-6(13)16-5-12-4-3-7(18-12)8-9(14)17-10(15)11(8,12)2/h7-8H,3-5H2,1-2H3/t7-,8+,11+,12-/m1/s1
InChIKeyHWSYCHFKYRCGOS-UFGYURQFSA-N
XLogP0.19
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,6S,7R)-2-methyl-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl acetate?
The IUPAC name of [(1S,2R,6S,7R)-2-methyl-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl acetate (CID 10491135) is [(1S,2R,6S,7R)-2-methyl-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl acetate.
What is the SMILES notation for [(1S,2R,6S,7R)-2-methyl-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl acetate?
The canonical SMILES for [(1S,2R,6S,7R)-2-methyl-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl acetate is CC(=O)OC[C@@]12CC[C@@H](O1)[C@H]1C(=O)OC(=O)[C@]12C.
What is the InChIKey of [(1S,2R,6S,7R)-2-methyl-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl acetate?
The InChIKey is HWSYCHFKYRCGOS-UFGYURQFSA-N. The full InChI is InChI=1S/C12H14O6/c1-6(13)16-5-12-4-3-7(18-12)8-9(14)17-10(15)11(8,12)2/h7-8H,3-5H2,1-2H3/t7-,8+,11+,12-/m1/s1.
What are the key properties of [(1S,2R,6S,7R)-2-methyl-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl acetate?
[(1S,2R,6S,7R)-2-methyl-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl acetate has a molecular weight of 254.24 g/mol, XLogP of 0.19, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,6S,7R)-2-methyl-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl acetate is sourced from PubChem (CID 10491135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).