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

C15H22O6 — CID 23643718

IUPAC[(R)-[(1R,2S,6R,7S)-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)CC(=O)[C@H](C)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C15H22O6/c1-8-10(17)7-12(18)15(3,13-6-5-11(8)21-13)14(19-4)20-9(2)16/h8,11,13-14H,5-7H2,1-4H3/t8-,11-,13+,14+,15-/m0/s1
InChIKeyGCVHMDWZOZUUIL-FQWSUXQDSA-N
MW298.34 g/mol
LogP1.25
Rot. Bonds3

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

[(R)-[(1R,2S,6R,7S)-2,6-dimethyl-3,5-dioxo-10-oxabicyclo[5.2.1]decan-2-yl]-methoxymethyl] acetate (PubChem CID 23643718) has the molecular formula C15H22O6 and a molecular weight of 298.34 g/mol. Its IUPAC name is [(R)-[(1R,2S,6R,7S)-2,6-dimethyl-3,5-dioxo-10-oxabicyclo[5.2.1]decan-2-yl]-methoxymethyl] acetate.

Molecular Properties

Compound Name[(R)-[(1R,2S,6R,7S)-2,6-dimethyl-3,5-dioxo-10-oxabicyclo[5.2.1]decan-2-yl]-methoxymethyl] acetate
PubChem CID23643718
Molecular FormulaC15H22O6
Molecular Weight298.34 g/mol
Exact Mass298.14
IUPAC Name[(R)-[(1R,2S,6R,7S)-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)CC(=O)[C@H](C)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C15H22O6/c1-8-10(17)7-12(18)15(3,13-6-5-11(8)21-13)14(19-4)20-9(2)16/h8,11,13-14H,5-7H2,1-4H3/t8-,11-,13+,14+,15-/m0/s1
InChIKeyGCVHMDWZOZUUIL-FQWSUXQDSA-N
XLogP1.25
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(R)-[(1R,2S,6R,7S)-2,6-dimethyl-3,5-dioxo-10-oxabicyclo[5.2.1]decan-2-yl]-methoxymethyl] acetate?
The IUPAC name of [(R)-[(1R,2S,6R,7S)-2,6-dimethyl-3,5-dioxo-10-oxabicyclo[5.2.1]decan-2-yl]-methoxymethyl] acetate (CID 23643718) is [(R)-[(1R,2S,6R,7S)-2,6-dimethyl-3,5-dioxo-10-oxabicyclo[5.2.1]decan-2-yl]-methoxymethyl] acetate.
What is the SMILES notation for [(R)-[(1R,2S,6R,7S)-2,6-dimethyl-3,5-dioxo-10-oxabicyclo[5.2.1]decan-2-yl]-methoxymethyl] acetate?
The canonical SMILES for [(R)-[(1R,2S,6R,7S)-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)CC(=O)[C@H](C)[C@@H]2CC[C@H]1O2.
What is the InChIKey of [(R)-[(1R,2S,6R,7S)-2,6-dimethyl-3,5-dioxo-10-oxabicyclo[5.2.1]decan-2-yl]-methoxymethyl] acetate?
The InChIKey is GCVHMDWZOZUUIL-FQWSUXQDSA-N. The full InChI is InChI=1S/C15H22O6/c1-8-10(17)7-12(18)15(3,13-6-5-11(8)21-13)14(19-4)20-9(2)16/h8,11,13-14H,5-7H2,1-4H3/t8-,11-,13+,14+,15-/m0/s1.
What are the key properties of [(R)-[(1R,2S,6R,7S)-2,6-dimethyl-3,5-dioxo-10-oxabicyclo[5.2.1]decan-2-yl]-methoxymethyl] acetate?
[(R)-[(1R,2S,6R,7S)-2,6-dimethyl-3,5-dioxo-10-oxabicyclo[5.2.1]decan-2-yl]-methoxymethyl] acetate has a molecular weight of 298.34 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-[(1R,2S,6R,7S)-2,6-dimethyl-3,5-dioxo-10-oxabicyclo[5.2.1]decan-2-yl]-methoxymethyl] acetate is sourced from PubChem (CID 23643718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).