7-O-methyl 5-O-prop-2-enyl (1S,4S,5R)-5-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5,7-dicarboxylate

C14H16O6 — CID 23260122

IUPAC7-O-methyl 5-O-prop-2-enyl (1S,4S,5R)-5-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5,7-dicarboxylate
SMILESC=CCOC(=O)[C@]1(C)C[C@@H]2OC(=O)[C@H]1C=C2C(=O)OC
InChIInChI=1S/C14H16O6/c1-4-5-19-13(17)14(2)7-10-8(11(15)18-3)6-9(14)12(16)20-10/h4,6,9-10H,1,5,7H2,2-3H3/t9-,10+,14-/m1/s1
InChIKeyTWBQSNHHMCPUAN-ISTVAULSSA-N
MW280.28 g/mol
LogP0.77
Rot. Bonds4

About 7-O-methyl 5-O-prop-2-enyl (1S,4S,5R)-5-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5,7-dicarboxylate

7-O-methyl 5-O-prop-2-enyl (1S,4S,5R)-5-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5,7-dicarboxylate (PubChem CID 23260122) has the molecular formula C14H16O6 and a molecular weight of 280.28 g/mol. Its IUPAC name is 7-O-methyl 5-O-prop-2-enyl (1S,4S,5R)-5-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5,7-dicarboxylate.

Molecular Properties

Compound Name7-O-methyl 5-O-prop-2-enyl (1S,4S,5R)-5-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5,7-dicarboxylate
PubChem CID23260122
Molecular FormulaC14H16O6
Molecular Weight280.28 g/mol
Exact Mass280.09
IUPAC Name7-O-methyl 5-O-prop-2-enyl (1S,4S,5R)-5-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5,7-dicarboxylate
SMILESC=CCOC(=O)[C@]1(C)C[C@@H]2OC(=O)[C@H]1C=C2C(=O)OC
InChIInChI=1S/C14H16O6/c1-4-5-19-13(17)14(2)7-10-8(11(15)18-3)6-9(14)12(16)20-10/h4,6,9-10H,1,5,7H2,2-3H3/t9-,10+,14-/m1/s1
InChIKeyTWBQSNHHMCPUAN-ISTVAULSSA-N
XLogP0.77
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-O-methyl 5-O-prop-2-enyl (1S,4S,5R)-5-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5,7-dicarboxylate?
The IUPAC name of 7-O-methyl 5-O-prop-2-enyl (1S,4S,5R)-5-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5,7-dicarboxylate (CID 23260122) is 7-O-methyl 5-O-prop-2-enyl (1S,4S,5R)-5-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5,7-dicarboxylate.
What is the SMILES notation for 7-O-methyl 5-O-prop-2-enyl (1S,4S,5R)-5-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5,7-dicarboxylate?
The canonical SMILES for 7-O-methyl 5-O-prop-2-enyl (1S,4S,5R)-5-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5,7-dicarboxylate is C=CCOC(=O)[C@]1(C)C[C@@H]2OC(=O)[C@H]1C=C2C(=O)OC.
What is the InChIKey of 7-O-methyl 5-O-prop-2-enyl (1S,4S,5R)-5-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5,7-dicarboxylate?
The InChIKey is TWBQSNHHMCPUAN-ISTVAULSSA-N. The full InChI is InChI=1S/C14H16O6/c1-4-5-19-13(17)14(2)7-10-8(11(15)18-3)6-9(14)12(16)20-10/h4,6,9-10H,1,5,7H2,2-3H3/t9-,10+,14-/m1/s1.
What are the key properties of 7-O-methyl 5-O-prop-2-enyl (1S,4S,5R)-5-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5,7-dicarboxylate?
7-O-methyl 5-O-prop-2-enyl (1S,4S,5R)-5-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5,7-dicarboxylate has a molecular weight of 280.28 g/mol, XLogP of 0.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-methyl 5-O-prop-2-enyl (1S,4S,5R)-5-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5,7-dicarboxylate is sourced from PubChem (CID 23260122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).