methyl 2-[(1R,2R)-2-hydroxy-4-methoxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]acetate

C11H18O5 — CID 158634371

IUPACmethyl 2-[(1R,2R)-2-hydroxy-4-methoxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]acetate
SMILESCOC(=O)C[C@]1(O)CC(OC)CC2O[C@]21C
InChIInChI=1S/C11H18O5/c1-10-8(16-10)4-7(14-2)5-11(10,13)6-9(12)15-3/h7-8,13H,4-6H2,1-3H3/t7?,8?,10-,11-/m1/s1
InChIKeyVRSMSZACJDHXSU-PKRIEVTBSA-N
MW230.26 g/mol
LogP0.25
Rot. Bonds3

About methyl 2-[(1R,2R)-2-hydroxy-4-methoxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]acetate

methyl 2-[(1R,2R)-2-hydroxy-4-methoxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]acetate (PubChem CID 158634371) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is methyl 2-[(1R,2R)-2-hydroxy-4-methoxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,2R)-2-hydroxy-4-methoxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]acetate
PubChem CID158634371
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Namemethyl 2-[(1R,2R)-2-hydroxy-4-methoxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]acetate
SMILESCOC(=O)C[C@]1(O)CC(OC)CC2O[C@]21C
InChIInChI=1S/C11H18O5/c1-10-8(16-10)4-7(14-2)5-11(10,13)6-9(12)15-3/h7-8,13H,4-6H2,1-3H3/t7?,8?,10-,11-/m1/s1
InChIKeyVRSMSZACJDHXSU-PKRIEVTBSA-N
XLogP0.25
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(1R,2R)-2-hydroxy-4-methoxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]acetate with MolForge

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Related Compounds

methyl 2-(2,4-dihydroxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl)acetate
CID 22952272
methyl 2-[(1S,3S,5S)-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-5-yl]acetate
CID 101055956
methyl 2-[(2S,3R,5S)-5-formyl-2,3-dimethyloxolan-2-yl]acetate
CID 10536024
methyl 2-[(1aS,2'R,2aR,6aS,7S,7aS)-2',3,3,6a,7a-pentamethylspiro[1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxirene-7,5'-oxolane]-2'-yl]acetate
CID 163028504
2-(2-methoxy-2-oxoethyl)oxirane-2-carboxylic acid
CID 74432253
methyl 2-[3-methoxy-1-(propylamino)cyclobutyl]acetate
CID 106824514
methyl 1-(2-methoxy-2-oxoethyl)-2-methylcyclopropane-1-carboxylate
CID 102304411
methyl 2-[(1R,5R,6R)-6-methyl-6-bicyclo[3.2.0]heptanyl]acetate
CID 67558569
methyl 2-(5-hydroxy-2-methyl-1,3-dioxan-2-yl)acetate
CID 130129881
methyl 2-(2,5-dimethyl-1,3-dioxan-2-yl)acetate
CID 143088707
methyl (4R,5R)-4,5-dimethoxy-2-(2-methoxy-2-oxoethyl)-4,5-dimethyl-1,3-dioxolane-2-carboxylate
CID 10924286
methyl 2-[6-(2-methoxy-2-oxoethyl)-3-tetracyclo[4.2.0.02,5.03,8]octanyl]acetate
CID 71193848

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,2R)-2-hydroxy-4-methoxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]acetate?
The IUPAC name of methyl 2-[(1R,2R)-2-hydroxy-4-methoxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]acetate (CID 158634371) is methyl 2-[(1R,2R)-2-hydroxy-4-methoxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(1R,2R)-2-hydroxy-4-methoxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]acetate?
The canonical SMILES for methyl 2-[(1R,2R)-2-hydroxy-4-methoxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]acetate is COC(=O)C[C@]1(O)CC(OC)CC2O[C@]21C.
What is the InChIKey of methyl 2-[(1R,2R)-2-hydroxy-4-methoxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]acetate?
The InChIKey is VRSMSZACJDHXSU-PKRIEVTBSA-N. The full InChI is InChI=1S/C11H18O5/c1-10-8(16-10)4-7(14-2)5-11(10,13)6-9(12)15-3/h7-8,13H,4-6H2,1-3H3/t7?,8?,10-,11-/m1/s1.
What are the key properties of methyl 2-[(1R,2R)-2-hydroxy-4-methoxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]acetate?
methyl 2-[(1R,2R)-2-hydroxy-4-methoxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]acetate has a molecular weight of 230.26 g/mol, XLogP of 0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,2R)-2-hydroxy-4-methoxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]acetate is sourced from PubChem (CID 158634371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).