methyl (1R,4S,6R)-5,5-dimethyl-2-oxo-3,7-dioxabicyclo[4.1.0]heptane-4-carboxylate

C9H12O5 — CID 15946313

IUPACmethyl (1R,4S,6R)-5,5-dimethyl-2-oxo-3,7-dioxabicyclo[4.1.0]heptane-4-carboxylate
SMILESCOC(=O)[C@H]1OC(=O)[C@@H]2O[C@@H]2C1(C)C
InChIInChI=1S/C9H12O5/c1-9(2)5-4(13-5)7(10)14-6(9)8(11)12-3/h4-6H,1-3H3/t4-,5+,6-/m1/s1
InChIKeyHMSACIWZUNFPKK-NGJCXOISSA-N
MW200.19 g/mol
LogP-0.12
Rot. Bonds1

About methyl (1R,4S,6R)-5,5-dimethyl-2-oxo-3,7-dioxabicyclo[4.1.0]heptane-4-carboxylate

methyl (1R,4S,6R)-5,5-dimethyl-2-oxo-3,7-dioxabicyclo[4.1.0]heptane-4-carboxylate (PubChem CID 15946313) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is methyl (1R,4S,6R)-5,5-dimethyl-2-oxo-3,7-dioxabicyclo[4.1.0]heptane-4-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4S,6R)-5,5-dimethyl-2-oxo-3,7-dioxabicyclo[4.1.0]heptane-4-carboxylate
PubChem CID15946313
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Namemethyl (1R,4S,6R)-5,5-dimethyl-2-oxo-3,7-dioxabicyclo[4.1.0]heptane-4-carboxylate
SMILESCOC(=O)[C@H]1OC(=O)[C@@H]2O[C@@H]2C1(C)C
InChIInChI=1S/C9H12O5/c1-9(2)5-4(13-5)7(10)14-6(9)8(11)12-3/h4-6H,1-3H3/t4-,5+,6-/m1/s1
InChIKeyHMSACIWZUNFPKK-NGJCXOISSA-N
XLogP-0.12
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl (1R,4S,6R)-5,5-dimethyl-2-oxo-3,7-dioxabicyclo[4.1.0]heptane-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4S,6R)-5,5-dimethyl-2-oxo-3,7-dioxabicyclo[4.1.0]heptane-4-carboxylate?
The IUPAC name of methyl (1R,4S,6R)-5,5-dimethyl-2-oxo-3,7-dioxabicyclo[4.1.0]heptane-4-carboxylate (CID 15946313) is methyl (1R,4S,6R)-5,5-dimethyl-2-oxo-3,7-dioxabicyclo[4.1.0]heptane-4-carboxylate.
What is the SMILES notation for methyl (1R,4S,6R)-5,5-dimethyl-2-oxo-3,7-dioxabicyclo[4.1.0]heptane-4-carboxylate?
The canonical SMILES for methyl (1R,4S,6R)-5,5-dimethyl-2-oxo-3,7-dioxabicyclo[4.1.0]heptane-4-carboxylate is COC(=O)[C@H]1OC(=O)[C@@H]2O[C@@H]2C1(C)C.
What is the InChIKey of methyl (1R,4S,6R)-5,5-dimethyl-2-oxo-3,7-dioxabicyclo[4.1.0]heptane-4-carboxylate?
The InChIKey is HMSACIWZUNFPKK-NGJCXOISSA-N. The full InChI is InChI=1S/C9H12O5/c1-9(2)5-4(13-5)7(10)14-6(9)8(11)12-3/h4-6H,1-3H3/t4-,5+,6-/m1/s1.
What are the key properties of methyl (1R,4S,6R)-5,5-dimethyl-2-oxo-3,7-dioxabicyclo[4.1.0]heptane-4-carboxylate?
methyl (1R,4S,6R)-5,5-dimethyl-2-oxo-3,7-dioxabicyclo[4.1.0]heptane-4-carboxylate has a molecular weight of 200.19 g/mol, XLogP of -0.12, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4S,6R)-5,5-dimethyl-2-oxo-3,7-dioxabicyclo[4.1.0]heptane-4-carboxylate is sourced from PubChem (CID 15946313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).