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

C16H24O6 — CID 12003675

IUPAC[(S)-[(1S,2S,6R,7R)-2,6-dimethyl-3,5-dioxo-10-oxabicyclo[5.2.1]decan-2-yl]-ethoxymethyl] acetate
SMILESCCO[C@@H](OC(C)=O)[C@@]1(C)C(=O)CC(=O)[C@H](C)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C16H24O6/c1-5-20-15(21-10(3)17)16(4)13(19)8-11(18)9(2)12-6-7-14(16)22-12/h9,12,14-15H,5-8H2,1-4H3/t9-,12+,14-,15-,16-/m0/s1
InChIKeyOSFLEFOHGDNYGC-KTBXZTKVSA-N
MW312.36 g/mol
LogP1.64
Rot. Bonds4

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

[(S)-[(1S,2S,6R,7R)-2,6-dimethyl-3,5-dioxo-10-oxabicyclo[5.2.1]decan-2-yl]-ethoxymethyl] acetate (PubChem CID 12003675) has the molecular formula C16H24O6 and a molecular weight of 312.36 g/mol. Its IUPAC name is [(S)-[(1S,2S,6R,7R)-2,6-dimethyl-3,5-dioxo-10-oxabicyclo[5.2.1]decan-2-yl]-ethoxymethyl] acetate.

Molecular Properties

Compound Name[(S)-[(1S,2S,6R,7R)-2,6-dimethyl-3,5-dioxo-10-oxabicyclo[5.2.1]decan-2-yl]-ethoxymethyl] acetate
PubChem CID12003675
Molecular FormulaC16H24O6
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Name[(S)-[(1S,2S,6R,7R)-2,6-dimethyl-3,5-dioxo-10-oxabicyclo[5.2.1]decan-2-yl]-ethoxymethyl] acetate
SMILESCCO[C@@H](OC(C)=O)[C@@]1(C)C(=O)CC(=O)[C@H](C)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C16H24O6/c1-5-20-15(21-10(3)17)16(4)13(19)8-11(18)9(2)12-6-7-14(16)22-12/h9,12,14-15H,5-8H2,1-4H3/t9-,12+,14-,15-,16-/m0/s1
InChIKeyOSFLEFOHGDNYGC-KTBXZTKVSA-N
XLogP1.64
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 51.64
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 [(S)-[(1S,2S,6R,7R)-2,6-dimethyl-3,5-dioxo-10-oxabicyclo[5.2.1]decan-2-yl]-ethoxymethyl] acetate?
The IUPAC name of [(S)-[(1S,2S,6R,7R)-2,6-dimethyl-3,5-dioxo-10-oxabicyclo[5.2.1]decan-2-yl]-ethoxymethyl] acetate (CID 12003675) is [(S)-[(1S,2S,6R,7R)-2,6-dimethyl-3,5-dioxo-10-oxabicyclo[5.2.1]decan-2-yl]-ethoxymethyl] acetate.
What is the SMILES notation for [(S)-[(1S,2S,6R,7R)-2,6-dimethyl-3,5-dioxo-10-oxabicyclo[5.2.1]decan-2-yl]-ethoxymethyl] acetate?
The canonical SMILES for [(S)-[(1S,2S,6R,7R)-2,6-dimethyl-3,5-dioxo-10-oxabicyclo[5.2.1]decan-2-yl]-ethoxymethyl] acetate is CCO[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 [(S)-[(1S,2S,6R,7R)-2,6-dimethyl-3,5-dioxo-10-oxabicyclo[5.2.1]decan-2-yl]-ethoxymethyl] acetate?
The InChIKey is OSFLEFOHGDNYGC-KTBXZTKVSA-N. The full InChI is InChI=1S/C16H24O6/c1-5-20-15(21-10(3)17)16(4)13(19)8-11(18)9(2)12-6-7-14(16)22-12/h9,12,14-15H,5-8H2,1-4H3/t9-,12+,14-,15-,16-/m0/s1.
What are the key properties of [(S)-[(1S,2S,6R,7R)-2,6-dimethyl-3,5-dioxo-10-oxabicyclo[5.2.1]decan-2-yl]-ethoxymethyl] acetate?
[(S)-[(1S,2S,6R,7R)-2,6-dimethyl-3,5-dioxo-10-oxabicyclo[5.2.1]decan-2-yl]-ethoxymethyl] acetate has a molecular weight of 312.36 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-[(1S,2S,6R,7R)-2,6-dimethyl-3,5-dioxo-10-oxabicyclo[5.2.1]decan-2-yl]-ethoxymethyl] acetate is sourced from PubChem (CID 12003675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).