ethyl (1S,4S,6R,7S)-4-acetyloxybicyclo[4.1.0]hept-2-ene-7-carboxylate

C12H16O4 — CID 131872646

IUPACethyl (1S,4S,6R,7S)-4-acetyloxybicyclo[4.1.0]hept-2-ene-7-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2C=C[C@@H](OC(C)=O)C[C@H]21
InChIInChI=1S/C12H16O4/c1-3-15-12(14)11-9-5-4-8(6-10(9)11)16-7(2)13/h4-5,8-11H,3,6H2,1-2H3/t8-,9+,10-,11-/m1/s1
InChIKeyGAWUUQSBXDIWHM-LMLFDSFASA-N
MW224.26 g/mol
LogP1.30
Rot. Bonds3

About ethyl (1S,4S,6R,7S)-4-acetyloxybicyclo[4.1.0]hept-2-ene-7-carboxylate

ethyl (1S,4S,6R,7S)-4-acetyloxybicyclo[4.1.0]hept-2-ene-7-carboxylate (PubChem CID 131872646) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is ethyl (1S,4S,6R,7S)-4-acetyloxybicyclo[4.1.0]hept-2-ene-7-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4S,6R,7S)-4-acetyloxybicyclo[4.1.0]hept-2-ene-7-carboxylate
PubChem CID131872646
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Nameethyl (1S,4S,6R,7S)-4-acetyloxybicyclo[4.1.0]hept-2-ene-7-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2C=C[C@@H](OC(C)=O)C[C@H]21
InChIInChI=1S/C12H16O4/c1-3-15-12(14)11-9-5-4-8(6-10(9)11)16-7(2)13/h4-5,8-11H,3,6H2,1-2H3/t8-,9+,10-,11-/m1/s1
InChIKeyGAWUUQSBXDIWHM-LMLFDSFASA-N
XLogP1.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Cyclohexanecarboxylic acid, 4-methoxy-, oct-3-en-2-yl ester
CID 91697646
Cyclohexanecarboxylic acid, 4-methoxy-, undec-2-en-1-yl ester
CID 91697656
[(1S)-1-[(1R,2R)-2-[(E,1R,4R)-1,4-diacetyloxynon-2-enyl]cyclopropyl]but-3-enyl] hex-5-enoate
CID 11419508
Ethyl 4-acetyloxy-2-methylcyclohex-2-ene-1-carboxylate
CID 16037063
methyl (2'S,5'R)-5'-methoxyspiro[1,3-dioxane-2,7'-bicyclo[4.1.0]hept-3-ene]-2'-carboxylate
CID 134897786
ethyl (1S,4R,6S)-4-methoxy-2,6-dimethyl-1-prop-2-enylcyclohex-2-ene-1-carboxylate
CID 134906484
methyl 2-[(1R,5R)-5-acetyloxycyclohex-3-en-1-yl]acetate
CID 135045397
(4-Acetoxycyclopent-2-enyl)acetic acid methyl ester
CID 538040
2-Cyclohexene-1-carboxylic acid, 1-(2-methyl-3-cyclohexenecarbonyl)-, methyl ester
CID 556614
[(1R,2E,4S,6Z,9Z)-1-acetyloxy-1-[(1S,2S)-2-[(2R)-6-oxooxan-2-yl]cyclopropyl]dodeca-2,6,9-trien-4-yl] acetate
CID 10454721
[(1S,2E,4S,6Z,9Z)-1-acetyloxy-1-[(1S,2S)-2-[(2R)-6-oxooxan-2-yl]cyclopropyl]dodeca-2,6,9-trien-4-yl] acetate
CID 10454722
Methyl (1r,5s,6s)-5-allyl-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate
CID 12085841

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4S,6R,7S)-4-acetyloxybicyclo[4.1.0]hept-2-ene-7-carboxylate?
The IUPAC name of ethyl (1S,4S,6R,7S)-4-acetyloxybicyclo[4.1.0]hept-2-ene-7-carboxylate (CID 131872646) is ethyl (1S,4S,6R,7S)-4-acetyloxybicyclo[4.1.0]hept-2-ene-7-carboxylate.
What is the SMILES notation for ethyl (1S,4S,6R,7S)-4-acetyloxybicyclo[4.1.0]hept-2-ene-7-carboxylate?
The canonical SMILES for ethyl (1S,4S,6R,7S)-4-acetyloxybicyclo[4.1.0]hept-2-ene-7-carboxylate is CCOC(=O)[C@@H]1[C@H]2C=C[C@@H](OC(C)=O)C[C@H]21.
What is the InChIKey of ethyl (1S,4S,6R,7S)-4-acetyloxybicyclo[4.1.0]hept-2-ene-7-carboxylate?
The InChIKey is GAWUUQSBXDIWHM-LMLFDSFASA-N. The full InChI is InChI=1S/C12H16O4/c1-3-15-12(14)11-9-5-4-8(6-10(9)11)16-7(2)13/h4-5,8-11H,3,6H2,1-2H3/t8-,9+,10-,11-/m1/s1.
What are the key properties of ethyl (1S,4S,6R,7S)-4-acetyloxybicyclo[4.1.0]hept-2-ene-7-carboxylate?
ethyl (1S,4S,6R,7S)-4-acetyloxybicyclo[4.1.0]hept-2-ene-7-carboxylate has a molecular weight of 224.26 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4S,6R,7S)-4-acetyloxybicyclo[4.1.0]hept-2-ene-7-carboxylate is sourced from PubChem (CID 131872646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).