[(E)-5-[(1S,3S,4R)-1,3-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-yl]-2-methylpent-2-enyl] propanoate

C18H28O3 — CID 15043228

IUPAC[(E)-5-[(1S,3S,4R)-1,3-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-yl]-2-methylpent-2-enyl] propanoate
SMILESCCC(=O)OC/C(C)=C/CC[C@]1(C)O[C@]2(C)C=C[C@H]1CC2
InChIInChI=1S/C18H28O3/c1-5-16(19)20-13-14(2)7-6-10-18(4)15-8-11-17(3,21-18)12-9-15/h7-8,11,15H,5-6,9-10,12-13H2,1-4H3/b14-7+/t15-,17+,18-/m0/s1
InChIKeyMQJPOSCYXGJLPQ-IUOWXXPRSA-N
MW292.42 g/mol
LogP4.18
Rot. Bonds6

About [(E)-5-[(1S,3S,4R)-1,3-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-yl]-2-methylpent-2-enyl] propanoate

[(E)-5-[(1S,3S,4R)-1,3-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-yl]-2-methylpent-2-enyl] propanoate (PubChem CID 15043228) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is [(E)-5-[(1S,3S,4R)-1,3-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-yl]-2-methylpent-2-enyl] propanoate.

Molecular Properties

Compound Name[(E)-5-[(1S,3S,4R)-1,3-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-yl]-2-methylpent-2-enyl] propanoate
PubChem CID15043228
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name[(E)-5-[(1S,3S,4R)-1,3-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-yl]-2-methylpent-2-enyl] propanoate
SMILESCCC(=O)OC/C(C)=C/CC[C@]1(C)O[C@]2(C)C=C[C@H]1CC2
InChIInChI=1S/C18H28O3/c1-5-16(19)20-13-14(2)7-6-10-18(4)15-8-11-17(3,21-18)12-9-15/h7-8,11,15H,5-6,9-10,12-13H2,1-4H3/b14-7+/t15-,17+,18-/m0/s1
InChIKeyMQJPOSCYXGJLPQ-IUOWXXPRSA-N
XLogP4.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(E)-5-[(1S,3S,4R)-1,3-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-yl]-2-methylpent-2-enyl] propanoate with MolForge

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Launch Full Analysis

Related Compounds

Lobophynin A
CID 10688953
[(2R,4aS,5R,8aR)-3,8-dimethyl-5-propan-2-yl-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl] acetate
CID 25242675
[(1S,4aR,8S,8aR)-5-(2-methoxypropan-2-yl)-3,8-dimethyl-1,2,4a,7,8,8a-hexahydronaphthalen-1-yl] acetate
CID 15923267
Dehydromonacolin N
CID 56957482
[(E)-5-[(1S,3S,4R)-1,3-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-yl]-2-methylpent-2-enyl] acetate
CID 15043227
[(E)-5-[(1S,3S,4R)-1,3-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-yl]-2-methylpent-2-enyl] 2-methylpropanoate
CID 15043229
[(E)-5-[(1S,3S,4R)-1,3-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-yl]-2-methylpent-2-enyl] butanoate
CID 15043230
[(1R,2Z,4Z,8Z,12S)-8,12-dimethyl-1-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-2,4,8-trien-4-yl]methyl acetate
CID 102504923
[(E,6R)-6-[(1S,4R)-4-hydroxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-enyl] acetate
CID 163042557
[(1R,2E,4Z,8E,12R)-8,12-dimethyl-1-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-2,4,8-trien-4-yl]methyl acetate
CID 163077435
[(1S,2E,4E,8E,12R)-8,12-dimethyl-1-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-2,4,8-trien-4-yl]methyl acetate
CID 163077436
[(1R,2E,4E,8E,12S)-8,12-dimethyl-1-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-2,4,8-trien-4-yl]methyl acetate
CID 163077437

Frequently Asked Questions

What is the IUPAC name of [(E)-5-[(1S,3S,4R)-1,3-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-yl]-2-methylpent-2-enyl] propanoate?
The IUPAC name of [(E)-5-[(1S,3S,4R)-1,3-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-yl]-2-methylpent-2-enyl] propanoate (CID 15043228) is [(E)-5-[(1S,3S,4R)-1,3-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-yl]-2-methylpent-2-enyl] propanoate.
What is the SMILES notation for [(E)-5-[(1S,3S,4R)-1,3-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-yl]-2-methylpent-2-enyl] propanoate?
The canonical SMILES for [(E)-5-[(1S,3S,4R)-1,3-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-yl]-2-methylpent-2-enyl] propanoate is CCC(=O)OC/C(C)=C/CC[C@]1(C)O[C@]2(C)C=C[C@H]1CC2.
What is the InChIKey of [(E)-5-[(1S,3S,4R)-1,3-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-yl]-2-methylpent-2-enyl] propanoate?
The InChIKey is MQJPOSCYXGJLPQ-IUOWXXPRSA-N. The full InChI is InChI=1S/C18H28O3/c1-5-16(19)20-13-14(2)7-6-10-18(4)15-8-11-17(3,21-18)12-9-15/h7-8,11,15H,5-6,9-10,12-13H2,1-4H3/b14-7+/t15-,17+,18-/m0/s1.
What are the key properties of [(E)-5-[(1S,3S,4R)-1,3-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-yl]-2-methylpent-2-enyl] propanoate?
[(E)-5-[(1S,3S,4R)-1,3-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-yl]-2-methylpent-2-enyl] propanoate has a molecular weight of 292.42 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-[(1S,3S,4R)-1,3-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-yl]-2-methylpent-2-enyl] propanoate is sourced from PubChem (CID 15043228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).