methyl 2-[(3R,4R,5Z)-5-[(E)-4-hydroperoxy-4-methylpent-2-enylidene]-2-oxo-3-(6-oxohept-1-en-2-yl)oxan-4-yl]acetate

C21H30O7 — CID 102199399

IUPACmethyl 2-[(3R,4R,5Z)-5-[(E)-4-hydroperoxy-4-methylpent-2-enylidene]-2-oxo-3-(6-oxohept-1-en-2-yl)oxan-4-yl]acetate
SMILESC=C(CCCC(C)=O)[C@@H]1C(=O)OC/C(=C\C=C\C(C)(C)OO)[C@@H]1CC(=O)OC
InChIInChI=1S/C21H30O7/c1-14(8-6-9-15(2)22)19-17(12-18(23)26-5)16(13-27-20(19)24)10-7-11-21(3,4)28-25/h7,10-11,17,19,25H,1,6,8-9,12-13H2,2-5H3/b11-7+,16-10+/t17-,19-/m0/s1
InChIKeyDFLACMQIXGYYKQ-JZGAMJCJSA-N
MW394.46 g/mol
LogP3.40
Rot. Bonds10

About methyl 2-[(3R,4R,5Z)-5-[(E)-4-hydroperoxy-4-methylpent-2-enylidene]-2-oxo-3-(6-oxohept-1-en-2-yl)oxan-4-yl]acetate

methyl 2-[(3R,4R,5Z)-5-[(E)-4-hydroperoxy-4-methylpent-2-enylidene]-2-oxo-3-(6-oxohept-1-en-2-yl)oxan-4-yl]acetate (PubChem CID 102199399) has the molecular formula C21H30O7 and a molecular weight of 394.46 g/mol. Its IUPAC name is methyl 2-[(3R,4R,5Z)-5-[(E)-4-hydroperoxy-4-methylpent-2-enylidene]-2-oxo-3-(6-oxohept-1-en-2-yl)oxan-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3R,4R,5Z)-5-[(E)-4-hydroperoxy-4-methylpent-2-enylidene]-2-oxo-3-(6-oxohept-1-en-2-yl)oxan-4-yl]acetate
PubChem CID102199399
Molecular FormulaC21H30O7
Molecular Weight394.46 g/mol
Exact Mass394.20
IUPAC Namemethyl 2-[(3R,4R,5Z)-5-[(E)-4-hydroperoxy-4-methylpent-2-enylidene]-2-oxo-3-(6-oxohept-1-en-2-yl)oxan-4-yl]acetate
SMILESC=C(CCCC(C)=O)[C@@H]1C(=O)OC/C(=C\C=C\C(C)(C)OO)[C@@H]1CC(=O)OC
InChIInChI=1S/C21H30O7/c1-14(8-6-9-15(2)22)19-17(12-18(23)26-5)16(13-27-20(19)24)10-7-11-21(3,4)28-25/h7,10-11,17,19,25H,1,6,8-9,12-13H2,2-5H3/b11-7+,16-10+/t17-,19-/m0/s1
InChIKeyDFLACMQIXGYYKQ-JZGAMJCJSA-N
XLogP3.40
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[(3R,4R,5Z)-5-[(E)-4-hydroperoxy-4-methylpent-2-enylidene]-2-oxo-3-(6-oxohept-1-en-2-yl)oxan-4-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,4R,5Z)-5-[(E)-4-hydroperoxy-4-methylpent-2-enylidene]-2-oxo-3-(6-oxohept-1-en-2-yl)oxan-4-yl]acetate?
The IUPAC name of methyl 2-[(3R,4R,5Z)-5-[(E)-4-hydroperoxy-4-methylpent-2-enylidene]-2-oxo-3-(6-oxohept-1-en-2-yl)oxan-4-yl]acetate (CID 102199399) is methyl 2-[(3R,4R,5Z)-5-[(E)-4-hydroperoxy-4-methylpent-2-enylidene]-2-oxo-3-(6-oxohept-1-en-2-yl)oxan-4-yl]acetate.
What is the SMILES notation for methyl 2-[(3R,4R,5Z)-5-[(E)-4-hydroperoxy-4-methylpent-2-enylidene]-2-oxo-3-(6-oxohept-1-en-2-yl)oxan-4-yl]acetate?
The canonical SMILES for methyl 2-[(3R,4R,5Z)-5-[(E)-4-hydroperoxy-4-methylpent-2-enylidene]-2-oxo-3-(6-oxohept-1-en-2-yl)oxan-4-yl]acetate is C=C(CCCC(C)=O)[C@@H]1C(=O)OC/C(=C\C=C\C(C)(C)OO)[C@@H]1CC(=O)OC.
What is the InChIKey of methyl 2-[(3R,4R,5Z)-5-[(E)-4-hydroperoxy-4-methylpent-2-enylidene]-2-oxo-3-(6-oxohept-1-en-2-yl)oxan-4-yl]acetate?
The InChIKey is DFLACMQIXGYYKQ-JZGAMJCJSA-N. The full InChI is InChI=1S/C21H30O7/c1-14(8-6-9-15(2)22)19-17(12-18(23)26-5)16(13-27-20(19)24)10-7-11-21(3,4)28-25/h7,10-11,17,19,25H,1,6,8-9,12-13H2,2-5H3/b11-7+,16-10+/t17-,19-/m0/s1.
What are the key properties of methyl 2-[(3R,4R,5Z)-5-[(E)-4-hydroperoxy-4-methylpent-2-enylidene]-2-oxo-3-(6-oxohept-1-en-2-yl)oxan-4-yl]acetate?
methyl 2-[(3R,4R,5Z)-5-[(E)-4-hydroperoxy-4-methylpent-2-enylidene]-2-oxo-3-(6-oxohept-1-en-2-yl)oxan-4-yl]acetate has a molecular weight of 394.46 g/mol, XLogP of 3.40, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R,4R,5Z)-5-[(E)-4-hydroperoxy-4-methylpent-2-enylidene]-2-oxo-3-(6-oxohept-1-en-2-yl)oxan-4-yl]acetate is sourced from PubChem (CID 102199399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).