bis(prop-2-enyl) (1S,2S,5R)-5-methyl-7-oxo-2-[(E)-prop-1-enyl]-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate

C18H22O6 — CID 71730004

IUPACbis(prop-2-enyl) (1S,2S,5R)-5-methyl-7-oxo-2-[(E)-prop-1-enyl]-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
SMILESC=CCOC(=O)C1(C(=O)OCC=C)C[C@@]2(C)OC(=O)[C@H]2[C@@H]1/C=C/C
InChIInChI=1S/C18H22O6/c1-5-8-12-13-14(19)24-17(13,4)11-18(12,15(20)22-9-6-2)16(21)23-10-7-3/h5-8,12-13H,2-3,9-11H2,1,4H3/b8-5+/t12-,13+,17+/m0/s1
InChIKeyFCFIHLFIKYRPIF-QLUWGJEGSA-N
MW334.37 g/mol
LogP1.96
Rot. Bonds7

About bis(prop-2-enyl) (1S,2S,5R)-5-methyl-7-oxo-2-[(E)-prop-1-enyl]-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate

bis(prop-2-enyl) (1S,2S,5R)-5-methyl-7-oxo-2-[(E)-prop-1-enyl]-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate (PubChem CID 71730004) has the molecular formula C18H22O6 and a molecular weight of 334.37 g/mol. Its IUPAC name is bis(prop-2-enyl) (1S,2S,5R)-5-methyl-7-oxo-2-[(E)-prop-1-enyl]-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate.

Molecular Properties

Compound Namebis(prop-2-enyl) (1S,2S,5R)-5-methyl-7-oxo-2-[(E)-prop-1-enyl]-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
PubChem CID71730004
Molecular FormulaC18H22O6
Molecular Weight334.37 g/mol
Exact Mass334.14
IUPAC Namebis(prop-2-enyl) (1S,2S,5R)-5-methyl-7-oxo-2-[(E)-prop-1-enyl]-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
SMILESC=CCOC(=O)C1(C(=O)OCC=C)C[C@@]2(C)OC(=O)[C@H]2[C@@H]1/C=C/C
InChIInChI=1S/C18H22O6/c1-5-8-12-13-14(19)24-17(13,4)11-18(12,15(20)22-9-6-2)16(21)23-10-7-3/h5-8,12-13H,2-3,9-11H2,1,4H3/b8-5+/t12-,13+,17+/m0/s1
InChIKeyFCFIHLFIKYRPIF-QLUWGJEGSA-N
XLogP1.96
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze bis(prop-2-enyl) (1S,2S,5R)-5-methyl-7-oxo-2-[(E)-prop-1-enyl]-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate with MolForge

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Related Compounds

Diallyl 5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
CID 71729999
Dimethyl (1R,2R,5S)-5-methyl-7-oxo-2-((E)-prop-1-en-1-yl)-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
CID 71730001
Dimethyl 5-methyl-7-oxo-2-((E)-prop-1-en-1-yl)-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
CID 71730011
3-O-ethyl 2-O-hexyl 7,7-dimethyl-1-prop-2-enoyloxybicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 174711302
diethyl (1R,2R,5R,7S)-2-(2-ethoxy-2-oxoethyl)-10-oxatricyclo[5.2.1.01,5]dec-8-ene-3,3-dicarboxylate
CID 25187377
diethyl (1R,2S,5R,7S)-2-(2-ethoxy-2-oxoethyl)-10-oxatricyclo[5.2.1.01,5]dec-8-ene-3,3-dicarboxylate
CID 25187937
Diethyl 9-prop-1-en-2-yl-1-oxaspiro[4.4]non-3-ene-7,7-dicarboxylate
CID 101502288
diethyl (1R,5R,7S)-2-(2-methoxy-2-oxoethyl)-10-oxatricyclo[5.2.1.01,5]dec-8-ene-3,3-dicarboxylate
CID 102031066

Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enyl) (1S,2S,5R)-5-methyl-7-oxo-2-[(E)-prop-1-enyl]-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate?
The IUPAC name of bis(prop-2-enyl) (1S,2S,5R)-5-methyl-7-oxo-2-[(E)-prop-1-enyl]-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate (CID 71730004) is bis(prop-2-enyl) (1S,2S,5R)-5-methyl-7-oxo-2-[(E)-prop-1-enyl]-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate.
What is the SMILES notation for bis(prop-2-enyl) (1S,2S,5R)-5-methyl-7-oxo-2-[(E)-prop-1-enyl]-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate?
The canonical SMILES for bis(prop-2-enyl) (1S,2S,5R)-5-methyl-7-oxo-2-[(E)-prop-1-enyl]-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate is C=CCOC(=O)C1(C(=O)OCC=C)C[C@@]2(C)OC(=O)[C@H]2[C@@H]1/C=C/C.
What is the InChIKey of bis(prop-2-enyl) (1S,2S,5R)-5-methyl-7-oxo-2-[(E)-prop-1-enyl]-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate?
The InChIKey is FCFIHLFIKYRPIF-QLUWGJEGSA-N. The full InChI is InChI=1S/C18H22O6/c1-5-8-12-13-14(19)24-17(13,4)11-18(12,15(20)22-9-6-2)16(21)23-10-7-3/h5-8,12-13H,2-3,9-11H2,1,4H3/b8-5+/t12-,13+,17+/m0/s1.
What are the key properties of bis(prop-2-enyl) (1S,2S,5R)-5-methyl-7-oxo-2-[(E)-prop-1-enyl]-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate?
bis(prop-2-enyl) (1S,2S,5R)-5-methyl-7-oxo-2-[(E)-prop-1-enyl]-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate has a molecular weight of 334.37 g/mol, XLogP of 1.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enyl) (1S,2S,5R)-5-methyl-7-oxo-2-[(E)-prop-1-enyl]-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate is sourced from PubChem (CID 71730004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).