methyl (1R,2S,5R,6S,7R)-2-acetyloxy-5-methoxybicyclo[4.1.0]hept-3-ene-7-carboxylate

C12H16O5 — CID 132542069

IUPACmethyl (1R,2S,5R,6S,7R)-2-acetyloxy-5-methoxybicyclo[4.1.0]hept-3-ene-7-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2[C@H]1[C@@H](OC(C)=O)C=C[C@H]2OC
InChIInChI=1S/C12H16O5/c1-6(13)17-8-5-4-7(15-2)9-10(8)11(9)12(14)16-3/h4-5,7-11H,1-3H3/t7-,8+,9+,10-,11-/m1/s1
InChIKeyRYOOWSZASWUDDF-ZKKRXERASA-N
MW240.25 g/mol
LogP0.54
Rot. Bonds3

About methyl (1R,2S,5R,6S,7R)-2-acetyloxy-5-methoxybicyclo[4.1.0]hept-3-ene-7-carboxylate

methyl (1R,2S,5R,6S,7R)-2-acetyloxy-5-methoxybicyclo[4.1.0]hept-3-ene-7-carboxylate (PubChem CID 132542069) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is methyl (1R,2S,5R,6S,7R)-2-acetyloxy-5-methoxybicyclo[4.1.0]hept-3-ene-7-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,5R,6S,7R)-2-acetyloxy-5-methoxybicyclo[4.1.0]hept-3-ene-7-carboxylate
PubChem CID132542069
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Namemethyl (1R,2S,5R,6S,7R)-2-acetyloxy-5-methoxybicyclo[4.1.0]hept-3-ene-7-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2[C@H]1[C@@H](OC(C)=O)C=C[C@H]2OC
InChIInChI=1S/C12H16O5/c1-6(13)17-8-5-4-7(15-2)9-10(8)11(9)12(14)16-3/h4-5,7-11H,1-3H3/t7-,8+,9+,10-,11-/m1/s1
InChIKeyRYOOWSZASWUDDF-ZKKRXERASA-N
XLogP0.54
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1R,2S,5R,6S,7R)-2-acetyloxy-5-methoxybicyclo[4.1.0]hept-3-ene-7-carboxylate with MolForge

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Related Compounds

[(3aS,5R,7aR)-2-oxo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-5-yl] acetate
CID 101651427
[(3aS,5S,7aR)-2-oxo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-5-yl] acetate
CID 101651428
Cyclohexanecarboxylic acid, 4-methoxy-, oct-3-en-2-yl ester
CID 91697646
[(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 (1R,2S,4S,5S)-6,7-dioxatricyclo[3.2.2.02,4]non-8-ene-3-carboxylate
CID 134929147
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

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,5R,6S,7R)-2-acetyloxy-5-methoxybicyclo[4.1.0]hept-3-ene-7-carboxylate?
The IUPAC name of methyl (1R,2S,5R,6S,7R)-2-acetyloxy-5-methoxybicyclo[4.1.0]hept-3-ene-7-carboxylate (CID 132542069) is methyl (1R,2S,5R,6S,7R)-2-acetyloxy-5-methoxybicyclo[4.1.0]hept-3-ene-7-carboxylate.
What is the SMILES notation for methyl (1R,2S,5R,6S,7R)-2-acetyloxy-5-methoxybicyclo[4.1.0]hept-3-ene-7-carboxylate?
The canonical SMILES for methyl (1R,2S,5R,6S,7R)-2-acetyloxy-5-methoxybicyclo[4.1.0]hept-3-ene-7-carboxylate is COC(=O)[C@@H]1[C@@H]2[C@H]1[C@@H](OC(C)=O)C=C[C@H]2OC.
What is the InChIKey of methyl (1R,2S,5R,6S,7R)-2-acetyloxy-5-methoxybicyclo[4.1.0]hept-3-ene-7-carboxylate?
The InChIKey is RYOOWSZASWUDDF-ZKKRXERASA-N. The full InChI is InChI=1S/C12H16O5/c1-6(13)17-8-5-4-7(15-2)9-10(8)11(9)12(14)16-3/h4-5,7-11H,1-3H3/t7-,8+,9+,10-,11-/m1/s1.
What are the key properties of methyl (1R,2S,5R,6S,7R)-2-acetyloxy-5-methoxybicyclo[4.1.0]hept-3-ene-7-carboxylate?
methyl (1R,2S,5R,6S,7R)-2-acetyloxy-5-methoxybicyclo[4.1.0]hept-3-ene-7-carboxylate has a molecular weight of 240.25 g/mol, XLogP of 0.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,5R,6S,7R)-2-acetyloxy-5-methoxybicyclo[4.1.0]hept-3-ene-7-carboxylate is sourced from PubChem (CID 132542069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).