[4-[2-(4-hydroperoxy-4-methylpent-2-enoyl)oxiran-2-yl]-1-methyl-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl] 2-methylbut-2-enoate

C20H26O8 — CID 163026524

IUPAC[4-[2-(4-hydroperoxy-4-methylpent-2-enoyl)oxiran-2-yl]-1-methyl-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1C(=O)C2(C)OC2CC1C1(C(=O)C=CC(C)(C)OO)CO1
InChIInChI=1S/C20H26O8/c1-6-11(2)17(23)26-15-12(9-14-19(5,27-14)16(15)22)20(10-25-20)13(21)7-8-18(3,4)28-24/h6-8,12,14-15,24H,9-10H2,1-5H3
InChIKeyFFSZFSPHSRVERO-UHFFFAOYSA-N
MW394.42 g/mol
LogP1.77
Rot. Bonds7

About [4-[2-(4-hydroperoxy-4-methylpent-2-enoyl)oxiran-2-yl]-1-methyl-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl] 2-methylbut-2-enoate

[4-[2-(4-hydroperoxy-4-methylpent-2-enoyl)oxiran-2-yl]-1-methyl-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl] 2-methylbut-2-enoate (PubChem CID 163026524) has the molecular formula C20H26O8 and a molecular weight of 394.42 g/mol. Its IUPAC name is [4-[2-(4-hydroperoxy-4-methylpent-2-enoyl)oxiran-2-yl]-1-methyl-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl] 2-methylbut-2-enoate.

Molecular Properties

Compound Name[4-[2-(4-hydroperoxy-4-methylpent-2-enoyl)oxiran-2-yl]-1-methyl-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl] 2-methylbut-2-enoate
PubChem CID163026524
Molecular FormulaC20H26O8
Molecular Weight394.42 g/mol
Exact Mass394.16
IUPAC Name[4-[2-(4-hydroperoxy-4-methylpent-2-enoyl)oxiran-2-yl]-1-methyl-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1C(=O)C2(C)OC2CC1C1(C(=O)C=CC(C)(C)OO)CO1
InChIInChI=1S/C20H26O8/c1-6-11(2)17(23)26-15-12(9-14-19(5,27-14)16(15)22)20(10-25-20)13(21)7-8-18(3,4)28-24/h6-8,12,14-15,24H,9-10H2,1-5H3
InChIKeyFFSZFSPHSRVERO-UHFFFAOYSA-N
XLogP1.77
TPSA114.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [4-[2-(4-hydroperoxy-4-methylpent-2-enoyl)oxiran-2-yl]-1-methyl-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl] 2-methylbut-2-enoate with MolForge

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Related Compounds

[(3S)-2-[(1S,4S,6S)-4-acetyloxy-6-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]-6-methylhepta-1,5-dien-3-yl] (Z)-2-methylbut-2-enoate
CID 162658271
5-hydroperoxy-5-methylhex-3-en-2-one
CID 165357980
[(1R,2S,4R,6R,9S,10S,11S)-1,6-dimethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-7-oxo-9-prop-1-en-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-2-yl] (Z)-2-methylbut-2-enoate
CID 162947105
[1-methyl-4-(6-methyl-3-oxohepta-1,5-dien-2-yl)-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl] 3-methylbutanoate
CID 163005365
(4S)-4-(1-hydroperoxy-1-methoxyethyl)-1-methyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 59968762
(1R,3S,4R,6R)-1,3-dimethyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
CID 46180474
[6-(6-hydroperoxy-6-methyl-3-oxohepta-1,4-dien-2-yl)-3,4-dihydroxy-3-methyl-2-oxocyclohexyl] 3-methylbutanoate
CID 162967789
dimethyl (1S,4S,5R,8R,11S,12R,14S,15R)-4,12,14-trihydroxy-6-[(E)-2-methylbut-2-enoyl]oxy-7-oxo-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate
CID 44631112
2-(5-ethenyl-5-methyloxolan-2-yl)-6-hydroperoxy-6-methylhept-4-en-3-one
CID 78410102
oxiran-2-yl (E)-2-methylbut-2-enoate
CID 151801288
(1R,4S,6S)-4-acetyl-1-methyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 125113861
[(1S,3R,8R,9S,10R,11S,13R)-8-acetyloxy-6,9,10-trimethyl-5-oxo-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-11-yl] (Z)-2-methylbut-2-enoate
CID 177415244

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-hydroperoxy-4-methylpent-2-enoyl)oxiran-2-yl]-1-methyl-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl] 2-methylbut-2-enoate?
The IUPAC name of [4-[2-(4-hydroperoxy-4-methylpent-2-enoyl)oxiran-2-yl]-1-methyl-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl] 2-methylbut-2-enoate (CID 163026524) is [4-[2-(4-hydroperoxy-4-methylpent-2-enoyl)oxiran-2-yl]-1-methyl-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl] 2-methylbut-2-enoate.
What is the SMILES notation for [4-[2-(4-hydroperoxy-4-methylpent-2-enoyl)oxiran-2-yl]-1-methyl-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl] 2-methylbut-2-enoate?
The canonical SMILES for [4-[2-(4-hydroperoxy-4-methylpent-2-enoyl)oxiran-2-yl]-1-methyl-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl] 2-methylbut-2-enoate is CC=C(C)C(=O)OC1C(=O)C2(C)OC2CC1C1(C(=O)C=CC(C)(C)OO)CO1.
What is the InChIKey of [4-[2-(4-hydroperoxy-4-methylpent-2-enoyl)oxiran-2-yl]-1-methyl-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl] 2-methylbut-2-enoate?
The InChIKey is FFSZFSPHSRVERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O8/c1-6-11(2)17(23)26-15-12(9-14-19(5,27-14)16(15)22)20(10-25-20)13(21)7-8-18(3,4)28-24/h6-8,12,14-15,24H,9-10H2,1-5H3.
What are the key properties of [4-[2-(4-hydroperoxy-4-methylpent-2-enoyl)oxiran-2-yl]-1-methyl-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl] 2-methylbut-2-enoate?
[4-[2-(4-hydroperoxy-4-methylpent-2-enoyl)oxiran-2-yl]-1-methyl-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl] 2-methylbut-2-enoate has a molecular weight of 394.42 g/mol, XLogP of 1.77, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-hydroperoxy-4-methylpent-2-enoyl)oxiran-2-yl]-1-methyl-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl] 2-methylbut-2-enoate is sourced from PubChem (CID 163026524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).