[(1S,2S,4S)-7-oxo-2-bicyclo[2.2.1]hept-5-enyl]methyl acetate

C10H12O3 — CID 121215891

IUPAC[(1S,2S,4S)-7-oxo-2-bicyclo[2.2.1]hept-5-enyl]methyl acetate
SMILESCC(=O)OC[C@H]1C[C@H]2C=C[C@@H]1C2=O
InChIInChI=1S/C10H12O3/c1-6(11)13-5-8-4-7-2-3-9(8)10(7)12/h2-3,7-9H,4-5H2,1H3/t7-,8-,9+/m1/s1
InChIKeyOFGVRQZAWZMSPQ-HLTSFMKQSA-N
MW180.20 g/mol
LogP0.94
Rot. Bonds2

About [(1S,2S,4S)-7-oxo-2-bicyclo[2.2.1]hept-5-enyl]methyl acetate

[(1S,2S,4S)-7-oxo-2-bicyclo[2.2.1]hept-5-enyl]methyl acetate (PubChem CID 121215891) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is [(1S,2S,4S)-7-oxo-2-bicyclo[2.2.1]hept-5-enyl]methyl acetate.

Molecular Properties

Compound Name[(1S,2S,4S)-7-oxo-2-bicyclo[2.2.1]hept-5-enyl]methyl acetate
PubChem CID121215891
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name[(1S,2S,4S)-7-oxo-2-bicyclo[2.2.1]hept-5-enyl]methyl acetate
SMILESCC(=O)OC[C@H]1C[C@H]2C=C[C@@H]1C2=O
InChIInChI=1S/C10H12O3/c1-6(11)13-5-8-4-7-2-3-9(8)10(7)12/h2-3,7-9H,4-5H2,1H3/t7-,8-,9+/m1/s1
InChIKeyOFGVRQZAWZMSPQ-HLTSFMKQSA-N
XLogP0.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(acetyloxymethyl)-3-oxocyclobutyl]methyl acetate
CID 22467064
[(1S,2S,4S)-6-oxo-2-bicyclo[2.2.1]heptanyl]methyl acetate
CID 67885029
[(1S,2R,4R)-6-oxo-2-bicyclo[2.2.1]heptanyl]methyl acetate
CID 98078289
[(1S,2R)-2-(hydroxymethyl)-4-oxocyclopentyl]methyl acetate
CID 11412792
[(1R,2S)-2-hydroxycyclopentyl]methyl acetate
CID 10986511
[(1S,5S,6R)-5,6-dihydroxycyclohex-3-en-1-yl]methyl acetate
CID 71416773
[(1R,2R)-2-(hydroxymethyl)cyclobutyl]methyl acetate
CID 134129812
[(1S,4R)-4-(aminomethyl)cyclopent-2-en-1-yl]methyl acetate
CID 10877544
[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]methyl acetate
CID 15273291
fluorobenzene;[2-(hydroxymethyl)cyclopropyl]methyl acetate
CID 145013221
[(6R)-6-hydroxy-2-bicyclo[2.2.2]octanyl]methyl acetate
CID 71299500
[(1S,4S,5R)-7-(4-methoxyphenyl)-3-oxo-2-oxabicyclo[2.2.2]oct-7-en-5-yl]methyl acetate
CID 101058617

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S)-7-oxo-2-bicyclo[2.2.1]hept-5-enyl]methyl acetate?
The IUPAC name of [(1S,2S,4S)-7-oxo-2-bicyclo[2.2.1]hept-5-enyl]methyl acetate (CID 121215891) is [(1S,2S,4S)-7-oxo-2-bicyclo[2.2.1]hept-5-enyl]methyl acetate.
What is the SMILES notation for [(1S,2S,4S)-7-oxo-2-bicyclo[2.2.1]hept-5-enyl]methyl acetate?
The canonical SMILES for [(1S,2S,4S)-7-oxo-2-bicyclo[2.2.1]hept-5-enyl]methyl acetate is CC(=O)OC[C@H]1C[C@H]2C=C[C@@H]1C2=O.
What is the InChIKey of [(1S,2S,4S)-7-oxo-2-bicyclo[2.2.1]hept-5-enyl]methyl acetate?
The InChIKey is OFGVRQZAWZMSPQ-HLTSFMKQSA-N. The full InChI is InChI=1S/C10H12O3/c1-6(11)13-5-8-4-7-2-3-9(8)10(7)12/h2-3,7-9H,4-5H2,1H3/t7-,8-,9+/m1/s1.
What are the key properties of [(1S,2S,4S)-7-oxo-2-bicyclo[2.2.1]hept-5-enyl]methyl acetate?
[(1S,2S,4S)-7-oxo-2-bicyclo[2.2.1]hept-5-enyl]methyl acetate has a molecular weight of 180.20 g/mol, XLogP of 0.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S)-7-oxo-2-bicyclo[2.2.1]hept-5-enyl]methyl acetate is sourced from PubChem (CID 121215891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).