ethyl 4-[4,5-dimethyl-5-(oxiran-2-ylmethoxy)hept-2-en-3-yl]-3-ethyl-2-oxabicyclo[3.1.0]hex-3-ene-6-carboxylate

C22H34O5 — CID 123652007

IUPACethyl 4-[4,5-dimethyl-5-(oxiran-2-ylmethoxy)hept-2-en-3-yl]-3-ethyl-2-oxabicyclo[3.1.0]hex-3-ene-6-carboxylate
SMILESCC=C(C1=C(CC)OC2C(C(=O)OCC)C12)C(C)C(C)(CC)OCC1CO1
InChIInChI=1S/C22H34O5/c1-7-15(13(5)22(6,9-3)26-12-14-11-25-14)17-16(8-2)27-20-18(17)19(20)21(23)24-10-4/h7,13-14,18-20H,8-12H2,1-6H3
InChIKeyJLQQAMFZJOAKCO-UHFFFAOYSA-N
MW378.51 g/mol
LogP4.02
Rot. Bonds10

About ethyl 4-[4,5-dimethyl-5-(oxiran-2-ylmethoxy)hept-2-en-3-yl]-3-ethyl-2-oxabicyclo[3.1.0]hex-3-ene-6-carboxylate

ethyl 4-[4,5-dimethyl-5-(oxiran-2-ylmethoxy)hept-2-en-3-yl]-3-ethyl-2-oxabicyclo[3.1.0]hex-3-ene-6-carboxylate (PubChem CID 123652007) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is ethyl 4-[4,5-dimethyl-5-(oxiran-2-ylmethoxy)hept-2-en-3-yl]-3-ethyl-2-oxabicyclo[3.1.0]hex-3-ene-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4,5-dimethyl-5-(oxiran-2-ylmethoxy)hept-2-en-3-yl]-3-ethyl-2-oxabicyclo[3.1.0]hex-3-ene-6-carboxylate
PubChem CID123652007
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Nameethyl 4-[4,5-dimethyl-5-(oxiran-2-ylmethoxy)hept-2-en-3-yl]-3-ethyl-2-oxabicyclo[3.1.0]hex-3-ene-6-carboxylate
SMILESCC=C(C1=C(CC)OC2C(C(=O)OCC)C12)C(C)C(C)(CC)OCC1CO1
InChIInChI=1S/C22H34O5/c1-7-15(13(5)22(6,9-3)26-12-14-11-25-14)17-16(8-2)27-20-18(17)19(20)21(23)24-10-4/h7,13-14,18-20H,8-12H2,1-6H3
InChIKeyJLQQAMFZJOAKCO-UHFFFAOYSA-N
XLogP4.02
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[4,5-dimethyl-5-(oxiran-2-ylmethoxy)hept-2-en-3-yl]-3-ethyl-2-oxabicyclo[3.1.0]hex-3-ene-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(1E,3E)-4-acetyloxy-3-[[(1R,2R,5R)-5-[(3E)-4,8-dimethylnona-3,7-dienyl]-4-oxo-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl]buta-1,3-dienyl] acetate
CID 23426646
[(1R,2R,4S,7S,9R,11R,12E)-4,8,8,11,15-pentamethyl-16-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadeca-12,14-dien-12-yl] acetate
CID 163066365
Ethyl 2-[4-(2-cyclopentylcyclopropyl)-7-ethyl-2-methyl-2,3-dihydrooxepin-3-yl]acetate
CID 177038832
[(1R,2S,4S,7S,9R,11R,12E)-4,8,8,11,15-pentamethyl-16-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadeca-12,14-dien-12-yl] acetate
CID 12096382
[4-Acetyloxy-3-[[5-(4,8-dimethylnona-3,7-dienyl)-4-oxo-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl]buta-1,3-dienyl] acetate
CID 74051942
(4,8,8,11,15-Pentamethyl-16-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadeca-12,14-dien-12-yl) acetate
CID 85434189

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4,5-dimethyl-5-(oxiran-2-ylmethoxy)hept-2-en-3-yl]-3-ethyl-2-oxabicyclo[3.1.0]hex-3-ene-6-carboxylate?
The IUPAC name of ethyl 4-[4,5-dimethyl-5-(oxiran-2-ylmethoxy)hept-2-en-3-yl]-3-ethyl-2-oxabicyclo[3.1.0]hex-3-ene-6-carboxylate (CID 123652007) is ethyl 4-[4,5-dimethyl-5-(oxiran-2-ylmethoxy)hept-2-en-3-yl]-3-ethyl-2-oxabicyclo[3.1.0]hex-3-ene-6-carboxylate.
What is the SMILES notation for ethyl 4-[4,5-dimethyl-5-(oxiran-2-ylmethoxy)hept-2-en-3-yl]-3-ethyl-2-oxabicyclo[3.1.0]hex-3-ene-6-carboxylate?
The canonical SMILES for ethyl 4-[4,5-dimethyl-5-(oxiran-2-ylmethoxy)hept-2-en-3-yl]-3-ethyl-2-oxabicyclo[3.1.0]hex-3-ene-6-carboxylate is CC=C(C1=C(CC)OC2C(C(=O)OCC)C12)C(C)C(C)(CC)OCC1CO1.
What is the InChIKey of ethyl 4-[4,5-dimethyl-5-(oxiran-2-ylmethoxy)hept-2-en-3-yl]-3-ethyl-2-oxabicyclo[3.1.0]hex-3-ene-6-carboxylate?
The InChIKey is JLQQAMFZJOAKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O5/c1-7-15(13(5)22(6,9-3)26-12-14-11-25-14)17-16(8-2)27-20-18(17)19(20)21(23)24-10-4/h7,13-14,18-20H,8-12H2,1-6H3.
What are the key properties of ethyl 4-[4,5-dimethyl-5-(oxiran-2-ylmethoxy)hept-2-en-3-yl]-3-ethyl-2-oxabicyclo[3.1.0]hex-3-ene-6-carboxylate?
ethyl 4-[4,5-dimethyl-5-(oxiran-2-ylmethoxy)hept-2-en-3-yl]-3-ethyl-2-oxabicyclo[3.1.0]hex-3-ene-6-carboxylate has a molecular weight of 378.51 g/mol, XLogP of 4.02, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4,5-dimethyl-5-(oxiran-2-ylmethoxy)hept-2-en-3-yl]-3-ethyl-2-oxabicyclo[3.1.0]hex-3-ene-6-carboxylate is sourced from PubChem (CID 123652007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).