methyl 7-[(1R,4S,5R,6R)-6-formyl-4-methyl-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate

C16H24O4 — CID 57281610

IUPACmethyl 7-[(1R,4S,5R,6R)-6-formyl-4-methyl-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate
SMILESCOC(=O)CCCC=CC[C@@H]1[C@@H](C=O)[C@H]2C[C@]1(C)CO2
InChIInChI=1S/C16H24O4/c1-16-9-14(20-11-16)12(10-17)13(16)7-5-3-4-6-8-15(18)19-2/h3,5,10,12-14H,4,6-9,11H2,1-2H3/t12-,13-,14-,16-/m1/s1
InChIKeyGJLIKCRKCDUHLL-IXYNUQLISA-N
MW280.36 g/mol
LogP2.52
Rot. Bonds7

About methyl 7-[(1R,4S,5R,6R)-6-formyl-4-methyl-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate

methyl 7-[(1R,4S,5R,6R)-6-formyl-4-methyl-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate (PubChem CID 57281610) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is methyl 7-[(1R,4S,5R,6R)-6-formyl-4-methyl-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate.

Molecular Properties

Compound Namemethyl 7-[(1R,4S,5R,6R)-6-formyl-4-methyl-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate
PubChem CID57281610
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Namemethyl 7-[(1R,4S,5R,6R)-6-formyl-4-methyl-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate
SMILESCOC(=O)CCCC=CC[C@@H]1[C@@H](C=O)[C@H]2C[C@]1(C)CO2
InChIInChI=1S/C16H24O4/c1-16-9-14(20-11-16)12(10-17)13(16)7-5-3-4-6-8-15(18)19-2/h3,5,10,12-14H,4,6-9,11H2,1-2H3/t12-,13-,14-,16-/m1/s1
InChIKeyGJLIKCRKCDUHLL-IXYNUQLISA-N
XLogP2.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,4S,5R,6R)-6-formyl-4-methyl-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate?
The IUPAC name of methyl 7-[(1R,4S,5R,6R)-6-formyl-4-methyl-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate (CID 57281610) is methyl 7-[(1R,4S,5R,6R)-6-formyl-4-methyl-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate.
What is the SMILES notation for methyl 7-[(1R,4S,5R,6R)-6-formyl-4-methyl-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate?
The canonical SMILES for methyl 7-[(1R,4S,5R,6R)-6-formyl-4-methyl-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate is COC(=O)CCCC=CC[C@@H]1[C@@H](C=O)[C@H]2C[C@]1(C)CO2.
What is the InChIKey of methyl 7-[(1R,4S,5R,6R)-6-formyl-4-methyl-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate?
The InChIKey is GJLIKCRKCDUHLL-IXYNUQLISA-N. The full InChI is InChI=1S/C16H24O4/c1-16-9-14(20-11-16)12(10-17)13(16)7-5-3-4-6-8-15(18)19-2/h3,5,10,12-14H,4,6-9,11H2,1-2H3/t12-,13-,14-,16-/m1/s1.
What are the key properties of methyl 7-[(1R,4S,5R,6R)-6-formyl-4-methyl-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate?
methyl 7-[(1R,4S,5R,6R)-6-formyl-4-methyl-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate has a molecular weight of 280.36 g/mol, XLogP of 2.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,4S,5R,6R)-6-formyl-4-methyl-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate is sourced from PubChem (CID 57281610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).