[(1R,7R,8S)-2,7-dimethyl-4,6-dioxo-11-oxabicyclo[6.2.1]undecan-2-yl] acetate

C14H20O5 — CID 23643716

IUPAC[(1R,7R,8S)-2,7-dimethyl-4,6-dioxo-11-oxabicyclo[6.2.1]undecan-2-yl] acetate
SMILESCC(=O)OC1(C)CC(=O)CC(=O)[C@H](C)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C14H20O5/c1-8-11(17)6-10(16)7-14(3,19-9(2)15)13-5-4-12(8)18-13/h8,12-13H,4-7H2,1-3H3/t8-,12-,13+,14?/m0/s1
InChIKeyDACRMRMLYINUFU-PNUVTAHSSA-N
MW268.31 g/mol
LogP1.42
Rot. Bonds1

About [(1R,7R,8S)-2,7-dimethyl-4,6-dioxo-11-oxabicyclo[6.2.1]undecan-2-yl] acetate

[(1R,7R,8S)-2,7-dimethyl-4,6-dioxo-11-oxabicyclo[6.2.1]undecan-2-yl] acetate (PubChem CID 23643716) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is [(1R,7R,8S)-2,7-dimethyl-4,6-dioxo-11-oxabicyclo[6.2.1]undecan-2-yl] acetate.

Molecular Properties

Compound Name[(1R,7R,8S)-2,7-dimethyl-4,6-dioxo-11-oxabicyclo[6.2.1]undecan-2-yl] acetate
PubChem CID23643716
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name[(1R,7R,8S)-2,7-dimethyl-4,6-dioxo-11-oxabicyclo[6.2.1]undecan-2-yl] acetate
SMILESCC(=O)OC1(C)CC(=O)CC(=O)[C@H](C)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C14H20O5/c1-8-11(17)6-10(16)7-14(3,19-9(2)15)13-5-4-12(8)18-13/h8,12-13H,4-7H2,1-3H3/t8-,12-,13+,14?/m0/s1
InChIKeyDACRMRMLYINUFU-PNUVTAHSSA-N
XLogP1.42
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [(1R,7R,8S)-2,7-dimethyl-4,6-dioxo-11-oxabicyclo[6.2.1]undecan-2-yl] acetate?
The IUPAC name of [(1R,7R,8S)-2,7-dimethyl-4,6-dioxo-11-oxabicyclo[6.2.1]undecan-2-yl] acetate (CID 23643716) is [(1R,7R,8S)-2,7-dimethyl-4,6-dioxo-11-oxabicyclo[6.2.1]undecan-2-yl] acetate.
What is the SMILES notation for [(1R,7R,8S)-2,7-dimethyl-4,6-dioxo-11-oxabicyclo[6.2.1]undecan-2-yl] acetate?
The canonical SMILES for [(1R,7R,8S)-2,7-dimethyl-4,6-dioxo-11-oxabicyclo[6.2.1]undecan-2-yl] acetate is CC(=O)OC1(C)CC(=O)CC(=O)[C@H](C)[C@@H]2CC[C@H]1O2.
What is the InChIKey of [(1R,7R,8S)-2,7-dimethyl-4,6-dioxo-11-oxabicyclo[6.2.1]undecan-2-yl] acetate?
The InChIKey is DACRMRMLYINUFU-PNUVTAHSSA-N. The full InChI is InChI=1S/C14H20O5/c1-8-11(17)6-10(16)7-14(3,19-9(2)15)13-5-4-12(8)18-13/h8,12-13H,4-7H2,1-3H3/t8-,12-,13+,14?/m0/s1.
What are the key properties of [(1R,7R,8S)-2,7-dimethyl-4,6-dioxo-11-oxabicyclo[6.2.1]undecan-2-yl] acetate?
[(1R,7R,8S)-2,7-dimethyl-4,6-dioxo-11-oxabicyclo[6.2.1]undecan-2-yl] acetate has a molecular weight of 268.31 g/mol, XLogP of 1.42, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,7R,8S)-2,7-dimethyl-4,6-dioxo-11-oxabicyclo[6.2.1]undecan-2-yl] acetate is sourced from PubChem (CID 23643716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).