methyl (1R,2R,6S)-2,6-dimethyl-4-oxo-3,9-dioxabicyclo[4.2.1]nonane-2-carboxylate

C11H16O5 — CID 10466310

IUPACmethyl (1R,2R,6S)-2,6-dimethyl-4-oxo-3,9-dioxabicyclo[4.2.1]nonane-2-carboxylate
SMILESCOC(=O)[C@]1(C)OC(=O)C[C@]2(C)CC[C@H]1O2
InChIInChI=1S/C11H16O5/c1-10-5-4-7(15-10)11(2,9(13)14-3)16-8(12)6-10/h7H,4-6H2,1-3H3/t7-,10+,11-/m1/s1
InChIKeyWCHRDSRPLNSMOO-PPKCKEKNSA-N
MW228.24 g/mol
LogP0.80
Rot. Bonds1

About methyl (1R,2R,6S)-2,6-dimethyl-4-oxo-3,9-dioxabicyclo[4.2.1]nonane-2-carboxylate

methyl (1R,2R,6S)-2,6-dimethyl-4-oxo-3,9-dioxabicyclo[4.2.1]nonane-2-carboxylate (PubChem CID 10466310) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is methyl (1R,2R,6S)-2,6-dimethyl-4-oxo-3,9-dioxabicyclo[4.2.1]nonane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,6S)-2,6-dimethyl-4-oxo-3,9-dioxabicyclo[4.2.1]nonane-2-carboxylate
PubChem CID10466310
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Namemethyl (1R,2R,6S)-2,6-dimethyl-4-oxo-3,9-dioxabicyclo[4.2.1]nonane-2-carboxylate
SMILESCOC(=O)[C@]1(C)OC(=O)C[C@]2(C)CC[C@H]1O2
InChIInChI=1S/C11H16O5/c1-10-5-4-7(15-10)11(2,9(13)14-3)16-8(12)6-10/h7H,4-6H2,1-3H3/t7-,10+,11-/m1/s1
InChIKeyWCHRDSRPLNSMOO-PPKCKEKNSA-N
XLogP0.80
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (1R,2R,6S)-2,6-dimethyl-4-oxo-3,9-dioxabicyclo[4.2.1]nonane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,6S)-2,6-dimethyl-4-oxo-3,9-dioxabicyclo[4.2.1]nonane-2-carboxylate?
The IUPAC name of methyl (1R,2R,6S)-2,6-dimethyl-4-oxo-3,9-dioxabicyclo[4.2.1]nonane-2-carboxylate (CID 10466310) is methyl (1R,2R,6S)-2,6-dimethyl-4-oxo-3,9-dioxabicyclo[4.2.1]nonane-2-carboxylate.
What is the SMILES notation for methyl (1R,2R,6S)-2,6-dimethyl-4-oxo-3,9-dioxabicyclo[4.2.1]nonane-2-carboxylate?
The canonical SMILES for methyl (1R,2R,6S)-2,6-dimethyl-4-oxo-3,9-dioxabicyclo[4.2.1]nonane-2-carboxylate is COC(=O)[C@]1(C)OC(=O)C[C@]2(C)CC[C@H]1O2.
What is the InChIKey of methyl (1R,2R,6S)-2,6-dimethyl-4-oxo-3,9-dioxabicyclo[4.2.1]nonane-2-carboxylate?
The InChIKey is WCHRDSRPLNSMOO-PPKCKEKNSA-N. The full InChI is InChI=1S/C11H16O5/c1-10-5-4-7(15-10)11(2,9(13)14-3)16-8(12)6-10/h7H,4-6H2,1-3H3/t7-,10+,11-/m1/s1.
What are the key properties of methyl (1R,2R,6S)-2,6-dimethyl-4-oxo-3,9-dioxabicyclo[4.2.1]nonane-2-carboxylate?
methyl (1R,2R,6S)-2,6-dimethyl-4-oxo-3,9-dioxabicyclo[4.2.1]nonane-2-carboxylate has a molecular weight of 228.24 g/mol, XLogP of 0.80, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,6S)-2,6-dimethyl-4-oxo-3,9-dioxabicyclo[4.2.1]nonane-2-carboxylate is sourced from PubChem (CID 10466310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).