methyl (1R,2R,3R,5R,6S)-3-hydroxy-5-methyl-2-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylate

C13H18O5 — CID 134832509

IUPACmethyl (1R,2R,3R,5R,6S)-3-hydroxy-5-methyl-2-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCOC(=O)[C@@]1(O)C[C@@H](C)[C@@H]2O[C@@H]2[C@H]1/C=C/C(C)=O
InChIInChI=1S/C13H18O5/c1-7-6-13(16,12(15)17-3)9(5-4-8(2)14)11-10(7)18-11/h4-5,7,9-11,16H,6H2,1-3H3/b5-4+/t7-,9-,10+,11-,13-/m1/s1
InChIKeyNRWQGWVPANGXOA-VSPDPRNNSA-N
MW254.28 g/mol
LogP0.46
Rot. Bonds3

About methyl (1R,2R,3R,5R,6S)-3-hydroxy-5-methyl-2-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylate

methyl (1R,2R,3R,5R,6S)-3-hydroxy-5-methyl-2-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 134832509) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is methyl (1R,2R,3R,5R,6S)-3-hydroxy-5-methyl-2-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,3R,5R,6S)-3-hydroxy-5-methyl-2-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID134832509
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Namemethyl (1R,2R,3R,5R,6S)-3-hydroxy-5-methyl-2-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCOC(=O)[C@@]1(O)C[C@@H](C)[C@@H]2O[C@@H]2[C@H]1/C=C/C(C)=O
InChIInChI=1S/C13H18O5/c1-7-6-13(16,12(15)17-3)9(5-4-8(2)14)11-10(7)18-11/h4-5,7,9-11,16H,6H2,1-3H3/b5-4+/t7-,9-,10+,11-,13-/m1/s1
InChIKeyNRWQGWVPANGXOA-VSPDPRNNSA-N
XLogP0.46
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl (1R,2R,3R,5R,6S)-3-hydroxy-5-methyl-2-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,3R,5R,6S)-3-hydroxy-5-methyl-2-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of methyl (1R,2R,3R,5R,6S)-3-hydroxy-5-methyl-2-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 134832509) is methyl (1R,2R,3R,5R,6S)-3-hydroxy-5-methyl-2-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for methyl (1R,2R,3R,5R,6S)-3-hydroxy-5-methyl-2-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for methyl (1R,2R,3R,5R,6S)-3-hydroxy-5-methyl-2-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylate is COC(=O)[C@@]1(O)C[C@@H](C)[C@@H]2O[C@@H]2[C@H]1/C=C/C(C)=O.
What is the InChIKey of methyl (1R,2R,3R,5R,6S)-3-hydroxy-5-methyl-2-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is NRWQGWVPANGXOA-VSPDPRNNSA-N. The full InChI is InChI=1S/C13H18O5/c1-7-6-13(16,12(15)17-3)9(5-4-8(2)14)11-10(7)18-11/h4-5,7,9-11,16H,6H2,1-3H3/b5-4+/t7-,9-,10+,11-,13-/m1/s1.
What are the key properties of methyl (1R,2R,3R,5R,6S)-3-hydroxy-5-methyl-2-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
methyl (1R,2R,3R,5R,6S)-3-hydroxy-5-methyl-2-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 254.28 g/mol, XLogP of 0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,3R,5R,6S)-3-hydroxy-5-methyl-2-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 134832509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).