methyl (1S,4S,5R,9S)-4-[(E)-1-acetyloxy-4-(3,3-dimethyloxiran-2-yl)but-2-en-2-yl]-1-methyl-6-methylidene-10-oxabicyclo[7.1.0]decane-5-carboxylate

C23H34O6 — CID 10341296

IUPACmethyl (1S,4S,5R,9S)-4-[(E)-1-acetyloxy-4-(3,3-dimethyloxiran-2-yl)but-2-en-2-yl]-1-methyl-6-methylidene-10-oxabicyclo[7.1.0]decane-5-carboxylate
SMILESC=C1CC[C@@H]2O[C@@]2(C)CC[C@H](/C(=C\CC2OC2(C)C)COC(C)=O)[C@H]1C(=O)OC
InChIInChI=1S/C23H34O6/c1-14-7-9-19-23(5,29-19)12-11-17(20(14)21(25)26-6)16(13-27-15(2)24)8-10-18-22(3,4)28-18/h8,17-20H,1,7,9-13H2,2-6H3/b16-8-/t17-,18?,19+,20+,23+/m1/s1
InChIKeyIUVFOVFYOYFLRB-CUAQSNGHSA-N
MW406.52 g/mol
LogP3.74
Rot. Bonds6

About methyl (1S,4S,5R,9S)-4-[(E)-1-acetyloxy-4-(3,3-dimethyloxiran-2-yl)but-2-en-2-yl]-1-methyl-6-methylidene-10-oxabicyclo[7.1.0]decane-5-carboxylate

methyl (1S,4S,5R,9S)-4-[(E)-1-acetyloxy-4-(3,3-dimethyloxiran-2-yl)but-2-en-2-yl]-1-methyl-6-methylidene-10-oxabicyclo[7.1.0]decane-5-carboxylate (PubChem CID 10341296) has the molecular formula C23H34O6 and a molecular weight of 406.52 g/mol. Its IUPAC name is methyl (1S,4S,5R,9S)-4-[(E)-1-acetyloxy-4-(3,3-dimethyloxiran-2-yl)but-2-en-2-yl]-1-methyl-6-methylidene-10-oxabicyclo[7.1.0]decane-5-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4S,5R,9S)-4-[(E)-1-acetyloxy-4-(3,3-dimethyloxiran-2-yl)but-2-en-2-yl]-1-methyl-6-methylidene-10-oxabicyclo[7.1.0]decane-5-carboxylate
PubChem CID10341296
Molecular FormulaC23H34O6
Molecular Weight406.52 g/mol
Exact Mass406.24
IUPAC Namemethyl (1S,4S,5R,9S)-4-[(E)-1-acetyloxy-4-(3,3-dimethyloxiran-2-yl)but-2-en-2-yl]-1-methyl-6-methylidene-10-oxabicyclo[7.1.0]decane-5-carboxylate
SMILESC=C1CC[C@@H]2O[C@@]2(C)CC[C@H](/C(=C\CC2OC2(C)C)COC(C)=O)[C@H]1C(=O)OC
InChIInChI=1S/C23H34O6/c1-14-7-9-19-23(5,29-19)12-11-17(20(14)21(25)26-6)16(13-27-15(2)24)8-10-18-22(3,4)28-18/h8,17-20H,1,7,9-13H2,2-6H3/b16-8-/t17-,18?,19+,20+,23+/m1/s1
InChIKeyIUVFOVFYOYFLRB-CUAQSNGHSA-N
XLogP3.74
TPSA77.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4S,5R,9S)-4-[(E)-1-acetyloxy-4-(3,3-dimethyloxiran-2-yl)but-2-en-2-yl]-1-methyl-6-methylidene-10-oxabicyclo[7.1.0]decane-5-carboxylate?
The IUPAC name of methyl (1S,4S,5R,9S)-4-[(E)-1-acetyloxy-4-(3,3-dimethyloxiran-2-yl)but-2-en-2-yl]-1-methyl-6-methylidene-10-oxabicyclo[7.1.0]decane-5-carboxylate (CID 10341296) is methyl (1S,4S,5R,9S)-4-[(E)-1-acetyloxy-4-(3,3-dimethyloxiran-2-yl)but-2-en-2-yl]-1-methyl-6-methylidene-10-oxabicyclo[7.1.0]decane-5-carboxylate.
What is the SMILES notation for methyl (1S,4S,5R,9S)-4-[(E)-1-acetyloxy-4-(3,3-dimethyloxiran-2-yl)but-2-en-2-yl]-1-methyl-6-methylidene-10-oxabicyclo[7.1.0]decane-5-carboxylate?
The canonical SMILES for methyl (1S,4S,5R,9S)-4-[(E)-1-acetyloxy-4-(3,3-dimethyloxiran-2-yl)but-2-en-2-yl]-1-methyl-6-methylidene-10-oxabicyclo[7.1.0]decane-5-carboxylate is C=C1CC[C@@H]2O[C@@]2(C)CC[C@H](/C(=C\CC2OC2(C)C)COC(C)=O)[C@H]1C(=O)OC.
What is the InChIKey of methyl (1S,4S,5R,9S)-4-[(E)-1-acetyloxy-4-(3,3-dimethyloxiran-2-yl)but-2-en-2-yl]-1-methyl-6-methylidene-10-oxabicyclo[7.1.0]decane-5-carboxylate?
The InChIKey is IUVFOVFYOYFLRB-CUAQSNGHSA-N. The full InChI is InChI=1S/C23H34O6/c1-14-7-9-19-23(5,29-19)12-11-17(20(14)21(25)26-6)16(13-27-15(2)24)8-10-18-22(3,4)28-18/h8,17-20H,1,7,9-13H2,2-6H3/b16-8-/t17-,18?,19+,20+,23+/m1/s1.
What are the key properties of methyl (1S,4S,5R,9S)-4-[(E)-1-acetyloxy-4-(3,3-dimethyloxiran-2-yl)but-2-en-2-yl]-1-methyl-6-methylidene-10-oxabicyclo[7.1.0]decane-5-carboxylate?
methyl (1S,4S,5R,9S)-4-[(E)-1-acetyloxy-4-(3,3-dimethyloxiran-2-yl)but-2-en-2-yl]-1-methyl-6-methylidene-10-oxabicyclo[7.1.0]decane-5-carboxylate has a molecular weight of 406.52 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4S,5R,9S)-4-[(E)-1-acetyloxy-4-(3,3-dimethyloxiran-2-yl)but-2-en-2-yl]-1-methyl-6-methylidene-10-oxabicyclo[7.1.0]decane-5-carboxylate is sourced from PubChem (CID 10341296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).