[(1R,2S,3R,4S)-3-(acetyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl acetate

C13H18O4 — CID 10966555

IUPAC[(1R,2S,3R,4S)-3-(acetyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl acetate
SMILESCC(=O)OC[C@@H]1[C@H](COC(C)=O)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C13H18O4/c1-8(14)16-6-12-10-3-4-11(5-10)13(12)7-17-9(2)15/h3-4,10-13H,5-7H2,1-2H3/t10-,11+,12-,13+
InChIKeyVQMMDYWRKKLDAF-MPZDIEGVSA-N
MW238.28 g/mol
LogP1.55
Rot. Bonds4

About [(1R,2S,3R,4S)-3-(acetyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl acetate

[(1R,2S,3R,4S)-3-(acetyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl acetate (PubChem CID 10966555) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is [(1R,2S,3R,4S)-3-(acetyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl acetate.

Molecular Properties

Compound Name[(1R,2S,3R,4S)-3-(acetyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl acetate
PubChem CID10966555
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name[(1R,2S,3R,4S)-3-(acetyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl acetate
SMILESCC(=O)OC[C@@H]1[C@H](COC(C)=O)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C13H18O4/c1-8(14)16-6-12-10-3-4-11(5-10)13(12)7-17-9(2)15/h3-4,10-13H,5-7H2,1-2H3/t10-,11+,12-,13+
InChIKeyVQMMDYWRKKLDAF-MPZDIEGVSA-N
XLogP1.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,4S)-3-(acetyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl acetate?
The IUPAC name of [(1R,2S,3R,4S)-3-(acetyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl acetate (CID 10966555) is [(1R,2S,3R,4S)-3-(acetyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl acetate.
What is the SMILES notation for [(1R,2S,3R,4S)-3-(acetyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl acetate?
The canonical SMILES for [(1R,2S,3R,4S)-3-(acetyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl acetate is CC(=O)OC[C@@H]1[C@H](COC(C)=O)[C@@H]2C=C[C@H]1C2.
What is the InChIKey of [(1R,2S,3R,4S)-3-(acetyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl acetate?
The InChIKey is VQMMDYWRKKLDAF-MPZDIEGVSA-N. The full InChI is InChI=1S/C13H18O4/c1-8(14)16-6-12-10-3-4-11(5-10)13(12)7-17-9(2)15/h3-4,10-13H,5-7H2,1-2H3/t10-,11+,12-,13+.
What are the key properties of [(1R,2S,3R,4S)-3-(acetyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl acetate?
[(1R,2S,3R,4S)-3-(acetyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl acetate has a molecular weight of 238.28 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,4S)-3-(acetyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl acetate is sourced from PubChem (CID 10966555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).