methyl (1R,4R,5S,6S)-5-hydroxy-4-(3-methoxy-3-oxoprop-1-en-2-yl)oxy-7-oxabicyclo[4.1.0]hept-2-ene-2-carboxylate

C12H14O7 — CID 10084474

IUPACmethyl (1R,4R,5S,6S)-5-hydroxy-4-(3-methoxy-3-oxoprop-1-en-2-yl)oxy-7-oxabicyclo[4.1.0]hept-2-ene-2-carboxylate
SMILESC=C(O[C@@H]1C=C(C(=O)OC)[C@H]2O[C@H]2[C@H]1O)C(=O)OC
InChIInChI=1S/C12H14O7/c1-5(11(14)16-2)18-7-4-6(12(15)17-3)9-10(19-9)8(7)13/h4,7-10,13H,1H2,2-3H3/t7-,8+,9-,10+/m1/s1
InChIKeyXDDVCQKECCSPCY-RGOKHQFPSA-N
MW270.24 g/mol
LogP-0.70
Rot. Bonds4

About methyl (1R,4R,5S,6S)-5-hydroxy-4-(3-methoxy-3-oxoprop-1-en-2-yl)oxy-7-oxabicyclo[4.1.0]hept-2-ene-2-carboxylate

methyl (1R,4R,5S,6S)-5-hydroxy-4-(3-methoxy-3-oxoprop-1-en-2-yl)oxy-7-oxabicyclo[4.1.0]hept-2-ene-2-carboxylate (PubChem CID 10084474) has the molecular formula C12H14O7 and a molecular weight of 270.24 g/mol. Its IUPAC name is methyl (1R,4R,5S,6S)-5-hydroxy-4-(3-methoxy-3-oxoprop-1-en-2-yl)oxy-7-oxabicyclo[4.1.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4R,5S,6S)-5-hydroxy-4-(3-methoxy-3-oxoprop-1-en-2-yl)oxy-7-oxabicyclo[4.1.0]hept-2-ene-2-carboxylate
PubChem CID10084474
Molecular FormulaC12H14O7
Molecular Weight270.24 g/mol
Exact Mass270.07
IUPAC Namemethyl (1R,4R,5S,6S)-5-hydroxy-4-(3-methoxy-3-oxoprop-1-en-2-yl)oxy-7-oxabicyclo[4.1.0]hept-2-ene-2-carboxylate
SMILESC=C(O[C@@H]1C=C(C(=O)OC)[C@H]2O[C@H]2[C@H]1O)C(=O)OC
InChIInChI=1S/C12H14O7/c1-5(11(14)16-2)18-7-4-6(12(15)17-3)9-10(19-9)8(7)13/h4,7-10,13H,1H2,2-3H3/t7-,8+,9-,10+/m1/s1
InChIKeyXDDVCQKECCSPCY-RGOKHQFPSA-N
XLogP-0.70
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (1R,4R,5S,6S)-5-hydroxy-4-(3-methoxy-3-oxoprop-1-en-2-yl)oxy-7-oxabicyclo[4.1.0]hept-2-ene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4R,5S,6S)-5-hydroxy-4-(3-methoxy-3-oxoprop-1-en-2-yl)oxy-7-oxabicyclo[4.1.0]hept-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,4R,5S,6S)-5-hydroxy-4-(3-methoxy-3-oxoprop-1-en-2-yl)oxy-7-oxabicyclo[4.1.0]hept-2-ene-2-carboxylate (CID 10084474) is methyl (1R,4R,5S,6S)-5-hydroxy-4-(3-methoxy-3-oxoprop-1-en-2-yl)oxy-7-oxabicyclo[4.1.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,4R,5S,6S)-5-hydroxy-4-(3-methoxy-3-oxoprop-1-en-2-yl)oxy-7-oxabicyclo[4.1.0]hept-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,4R,5S,6S)-5-hydroxy-4-(3-methoxy-3-oxoprop-1-en-2-yl)oxy-7-oxabicyclo[4.1.0]hept-2-ene-2-carboxylate is C=C(O[C@@H]1C=C(C(=O)OC)[C@H]2O[C@H]2[C@H]1O)C(=O)OC.
What is the InChIKey of methyl (1R,4R,5S,6S)-5-hydroxy-4-(3-methoxy-3-oxoprop-1-en-2-yl)oxy-7-oxabicyclo[4.1.0]hept-2-ene-2-carboxylate?
The InChIKey is XDDVCQKECCSPCY-RGOKHQFPSA-N. The full InChI is InChI=1S/C12H14O7/c1-5(11(14)16-2)18-7-4-6(12(15)17-3)9-10(19-9)8(7)13/h4,7-10,13H,1H2,2-3H3/t7-,8+,9-,10+/m1/s1.
What are the key properties of methyl (1R,4R,5S,6S)-5-hydroxy-4-(3-methoxy-3-oxoprop-1-en-2-yl)oxy-7-oxabicyclo[4.1.0]hept-2-ene-2-carboxylate?
methyl (1R,4R,5S,6S)-5-hydroxy-4-(3-methoxy-3-oxoprop-1-en-2-yl)oxy-7-oxabicyclo[4.1.0]hept-2-ene-2-carboxylate has a molecular weight of 270.24 g/mol, XLogP of -0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4R,5S,6S)-5-hydroxy-4-(3-methoxy-3-oxoprop-1-en-2-yl)oxy-7-oxabicyclo[4.1.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 10084474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).