methyl (1R,4R,5S)-4-methyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate

C8H10O4 — CID 102198782

IUPACmethyl (1R,4R,5S)-4-methyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
SMILESCOC(=O)[C@@]12C[C@@H]1[C@@H](C)OC2=O
InChIInChI=1S/C8H10O4/c1-4-5-3-8(5,6(9)11-2)7(10)12-4/h4-5H,3H2,1-2H3/t4-,5-,8-/m1/s1
InChIKeyLENICGIWAVZKEU-OKMMGKLZSA-N
MW170.16 g/mol
LogP0.11
Rot. Bonds1

About methyl (1R,4R,5S)-4-methyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate

methyl (1R,4R,5S)-4-methyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate (PubChem CID 102198782) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is methyl (1R,4R,5S)-4-methyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4R,5S)-4-methyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
PubChem CID102198782
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Namemethyl (1R,4R,5S)-4-methyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
SMILESCOC(=O)[C@@]12C[C@@H]1[C@@H](C)OC2=O
InChIInChI=1S/C8H10O4/c1-4-5-3-8(5,6(9)11-2)7(10)12-4/h4-5H,3H2,1-2H3/t4-,5-,8-/m1/s1
InChIKeyLENICGIWAVZKEU-OKMMGKLZSA-N
XLogP0.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1S,5R)-2-oxo-3-oxabicyclo(3.1.0)hexane-1-carboxylate
CID 10654701
ethyl (1R,5S)-2-oxo-3-oxabicyclo(3.1.0)hexane-1-carboxylate
CID 10678725
Ethyl 2-oxabicyclo[3.1.0]hexane-6-carboxylate
CID 10487113
Ethyl 2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 10678726
Methyl 2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 14226982
ethyl (1R,4R,5R)-6,6-dimethyl-2-oxo-4-(trichloromethyl)-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 10903163
methyl (1R,4S,5R)-4-heptyl-5-iodo-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 11703603
2-Ethoxycarbonyl-2-ethoxycarbonylmethyl-4-pentanolide
CID 12008547
ethyl (1R,4R)-6,6-dimethyl-2-oxo-4-(trichloromethyl)-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 12525251
Methyl 2-oxabicyclo[3.1.0]hexane-6-carboxylate
CID 13207557
Ethyl 4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 14196489
methyl (1S,4S,5R)-4-methyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 14220444

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4R,5S)-4-methyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
The IUPAC name of methyl (1R,4R,5S)-4-methyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate (CID 102198782) is methyl (1R,4R,5S)-4-methyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate.
What is the SMILES notation for methyl (1R,4R,5S)-4-methyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
The canonical SMILES for methyl (1R,4R,5S)-4-methyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate is COC(=O)[C@@]12C[C@@H]1[C@@H](C)OC2=O.
What is the InChIKey of methyl (1R,4R,5S)-4-methyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
The InChIKey is LENICGIWAVZKEU-OKMMGKLZSA-N. The full InChI is InChI=1S/C8H10O4/c1-4-5-3-8(5,6(9)11-2)7(10)12-4/h4-5H,3H2,1-2H3/t4-,5-,8-/m1/s1.
What are the key properties of methyl (1R,4R,5S)-4-methyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
methyl (1R,4R,5S)-4-methyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate has a molecular weight of 170.16 g/mol, XLogP of 0.11, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4R,5S)-4-methyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate is sourced from PubChem (CID 102198782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).