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

C15H20O4 — CID 11817918

IUPAC[(1R,2S,3R,4S)-3-(1-acetyloxyprop-2-enyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl acetate
SMILESC=CC(OC(C)=O)[C@H]1[C@@H](COC(C)=O)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C15H20O4/c1-4-14(19-10(3)17)15-12-6-5-11(7-12)13(15)8-18-9(2)16/h4-6,11-15H,1,7-8H2,2-3H3/t11-,12+,13-,14?,15+/m0/s1
InChIKeyQVOJYNFFFJUHRI-KDLCZHGXSA-N
MW264.32 g/mol
LogP2.11
Rot. Bonds5

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

[(1R,2S,3R,4S)-3-(1-acetyloxyprop-2-enyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl acetate (PubChem CID 11817918) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is [(1R,2S,3R,4S)-3-(1-acetyloxyprop-2-enyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl acetate.

Molecular Properties

Compound Name[(1R,2S,3R,4S)-3-(1-acetyloxyprop-2-enyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl acetate
PubChem CID11817918
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name[(1R,2S,3R,4S)-3-(1-acetyloxyprop-2-enyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl acetate
SMILESC=CC(OC(C)=O)[C@H]1[C@@H](COC(C)=O)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C15H20O4/c1-4-14(19-10(3)17)15-12-6-5-11(7-12)13(15)8-18-9(2)16/h4-6,11-15H,1,7-8H2,2-3H3/t11-,12+,13-,14?,15+/m0/s1
InChIKeyQVOJYNFFFJUHRI-KDLCZHGXSA-N
XLogP2.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,2S,3R,4S)-3-(1-acetyloxyprop-2-enyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl acetate with MolForge

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Related Compounds

5-Norbornene-2-methylolacrylate
CID 69810535
Butanoic acid, 3a,4,5,6,7,7a-hexahydro-4,7-methano-1H-indenyl ester
CID 44153588
2-Propenoic acid, 3a,4,7,7a-tetrahydro-4,7-methano-1H-indenyl ester
CID 39850
2-Propenoic acid, bicyclo[2.2.1]hept-5-en-2-ylmethyl ester
CID 7234
3a,4,5,6,7,7a-Hexahydro-4,7-methano-1H-indenyl acetate
CID 13495562
3a,4,5,6,7,7a-Hexahydro-4,7-methano-1H-indenyl isobutyrate
CID 44149070
[(1R,2S,3R,6R,7S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl] acetate
CID 13218118
[3-(Acetyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl acetate
CID 221295
5Endo,6endo-di-(acetoxymethyl)-bicyclo[2.2.1]hept-2-ene
CID 10966555
[(3R,6S)-6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate
CID 135214442
[(1R,3aR,4E,6S,8E,10S,12S,12aS)-10-acetyloxy-1-(2-acetyloxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulen-12-yl] acetate
CID 162979649
1-Bicyclo(2.2.1)hept-5-en-2-yl-1-methylethyl acetate
CID 90792

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,4S)-3-(1-acetyloxyprop-2-enyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl acetate?
The IUPAC name of [(1R,2S,3R,4S)-3-(1-acetyloxyprop-2-enyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl acetate (CID 11817918) is [(1R,2S,3R,4S)-3-(1-acetyloxyprop-2-enyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl acetate.
What is the SMILES notation for [(1R,2S,3R,4S)-3-(1-acetyloxyprop-2-enyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl acetate?
The canonical SMILES for [(1R,2S,3R,4S)-3-(1-acetyloxyprop-2-enyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl acetate is C=CC(OC(C)=O)[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-(1-acetyloxyprop-2-enyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl acetate?
The InChIKey is QVOJYNFFFJUHRI-KDLCZHGXSA-N. The full InChI is InChI=1S/C15H20O4/c1-4-14(19-10(3)17)15-12-6-5-11(7-12)13(15)8-18-9(2)16/h4-6,11-15H,1,7-8H2,2-3H3/t11-,12+,13-,14?,15+/m0/s1.
What are the key properties of [(1R,2S,3R,4S)-3-(1-acetyloxyprop-2-enyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl acetate?
[(1R,2S,3R,4S)-3-(1-acetyloxyprop-2-enyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl acetate has a molecular weight of 264.32 g/mol, XLogP of 2.11, 5 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-(1-acetyloxyprop-2-enyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl acetate is sourced from PubChem (CID 11817918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).