methyl (1S,2R,4S)-1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

C9H12O3 — CID 134928945

IUPACmethyl (1S,2R,4S)-1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2C=C[C@]1(C)O2
InChIInChI=1S/C9H12O3/c1-9-4-3-6(12-9)5-7(9)8(10)11-2/h3-4,6-7H,5H2,1-2H3/t6-,7+,9+/m1/s1
InChIKeyGAEACSMMMNVQJI-FJXKBIBVSA-N
MW168.19 g/mol
LogP0.89
Rot. Bonds1

About methyl (1S,2R,4S)-1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

methyl (1S,2R,4S)-1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 134928945) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is methyl (1S,2R,4S)-1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,4S)-1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID134928945
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Namemethyl (1S,2R,4S)-1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2C=C[C@]1(C)O2
InChIInChI=1S/C9H12O3/c1-9-4-3-6(12-9)5-7(9)8(10)11-2/h3-4,6-7H,5H2,1-2H3/t6-,7+,9+/m1/s1
InChIKeyGAEACSMMMNVQJI-FJXKBIBVSA-N
XLogP0.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Hydrothol-191
CID 44148186
3a,4,7,7a-Tetrahydro-4,7-epoxyisobenzofuran-1,3-dione
CID 98484
exo-5,6-Dehydronorcantharidin
CID 513915
7-Oxabicyclo(2.2.1)hept-5-ene-2,3-dicarboxylic acid, exo,exo-
CID 168841
Disodium 7-oxabicyclo(2.2.1)hept-5-ene-2,3-dicarboxylate, (endo,endo)-
CID 92226
Methyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 12271748
Acetic acid 1,3-dioxo-1,3,3A,4,7,7A-hexahydro-isobenzofuran-4-YL ester
CID 272743
rac-(1R,2R,4R)-7-oxabicyclo(2.2.1)hept-5-ene-2-carboxylic acid
CID 11890825
Endoxo-delta(4)-tetrahydrophthalic acid
CID 43154
(1S,4R)-7-Oxa-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid dimethyl ester
CID 44351170
7-Oxabicyclo(2.2.1)hept-5-ene-2,3-dicarboxylic acid, dimethyl ester, (exo,exo)-
CID 99205
Dimethyl 7-oxabicyclo(2.2.1)hept-5-ene-2,3-dicarboxylate
CID 304349

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,4S)-1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of methyl (1S,2R,4S)-1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 134928945) is methyl (1S,2R,4S)-1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for methyl (1S,2R,4S)-1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for methyl (1S,2R,4S)-1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is COC(=O)[C@@H]1C[C@H]2C=C[C@]1(C)O2.
What is the InChIKey of methyl (1S,2R,4S)-1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is GAEACSMMMNVQJI-FJXKBIBVSA-N. The full InChI is InChI=1S/C9H12O3/c1-9-4-3-6(12-9)5-7(9)8(10)11-2/h3-4,6-7H,5H2,1-2H3/t6-,7+,9+/m1/s1.
What are the key properties of methyl (1S,2R,4S)-1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
methyl (1S,2R,4S)-1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 168.19 g/mol, XLogP of 0.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,4S)-1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 134928945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).