(4-acetyloxy-5-oxooxolan-3-yl)methyl (2E,6E)-4,5-diacetyloxyocta-2,6-dienoate

C19H24O10 — CID 10621604

IUPAC(4-acetyloxy-5-oxooxolan-3-yl)methyl (2E,6E)-4,5-diacetyloxyocta-2,6-dienoate
SMILESC/C=C/C(OC(C)=O)C(/C=C/C(=O)OCC1COC(=O)C1OC(C)=O)OC(C)=O
InChIInChI=1S/C19H24O10/c1-5-6-15(27-11(2)20)16(28-12(3)21)7-8-17(23)25-9-14-10-26-19(24)18(14)29-13(4)22/h5-8,14-16,18H,9-10H2,1-4H3/b6-5+,8-7+
InChIKeyUMYIRUVKVLGMHA-BSWSSELBSA-N
MW412.39 g/mol
LogP0.63
Rot. Bonds9

About (4-acetyloxy-5-oxooxolan-3-yl)methyl (2E,6E)-4,5-diacetyloxyocta-2,6-dienoate

(4-acetyloxy-5-oxooxolan-3-yl)methyl (2E,6E)-4,5-diacetyloxyocta-2,6-dienoate (PubChem CID 10621604) has the molecular formula C19H24O10 and a molecular weight of 412.39 g/mol. Its IUPAC name is (4-acetyloxy-5-oxooxolan-3-yl)methyl (2E,6E)-4,5-diacetyloxyocta-2,6-dienoate.

Molecular Properties

Compound Name(4-acetyloxy-5-oxooxolan-3-yl)methyl (2E,6E)-4,5-diacetyloxyocta-2,6-dienoate
PubChem CID10621604
Molecular FormulaC19H24O10
Molecular Weight412.39 g/mol
Exact Mass412.14
IUPAC Name(4-acetyloxy-5-oxooxolan-3-yl)methyl (2E,6E)-4,5-diacetyloxyocta-2,6-dienoate
SMILESC/C=C/C(OC(C)=O)C(/C=C/C(=O)OCC1COC(=O)C1OC(C)=O)OC(C)=O
InChIInChI=1S/C19H24O10/c1-5-6-15(27-11(2)20)16(28-12(3)21)7-8-17(23)25-9-14-10-26-19(24)18(14)29-13(4)22/h5-8,14-16,18H,9-10H2,1-4H3/b6-5+,8-7+
InChIKeyUMYIRUVKVLGMHA-BSWSSELBSA-N
XLogP0.63
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-acetyloxy-5-oxooxolan-3-yl)methyl (2E,6E)-4,5-diacetyloxyocta-2,6-dienoate?
The IUPAC name of (4-acetyloxy-5-oxooxolan-3-yl)methyl (2E,6E)-4,5-diacetyloxyocta-2,6-dienoate (CID 10621604) is (4-acetyloxy-5-oxooxolan-3-yl)methyl (2E,6E)-4,5-diacetyloxyocta-2,6-dienoate.
What is the SMILES notation for (4-acetyloxy-5-oxooxolan-3-yl)methyl (2E,6E)-4,5-diacetyloxyocta-2,6-dienoate?
The canonical SMILES for (4-acetyloxy-5-oxooxolan-3-yl)methyl (2E,6E)-4,5-diacetyloxyocta-2,6-dienoate is C/C=C/C(OC(C)=O)C(/C=C/C(=O)OCC1COC(=O)C1OC(C)=O)OC(C)=O.
What is the InChIKey of (4-acetyloxy-5-oxooxolan-3-yl)methyl (2E,6E)-4,5-diacetyloxyocta-2,6-dienoate?
The InChIKey is UMYIRUVKVLGMHA-BSWSSELBSA-N. The full InChI is InChI=1S/C19H24O10/c1-5-6-15(27-11(2)20)16(28-12(3)21)7-8-17(23)25-9-14-10-26-19(24)18(14)29-13(4)22/h5-8,14-16,18H,9-10H2,1-4H3/b6-5+,8-7+.
What are the key properties of (4-acetyloxy-5-oxooxolan-3-yl)methyl (2E,6E)-4,5-diacetyloxyocta-2,6-dienoate?
(4-acetyloxy-5-oxooxolan-3-yl)methyl (2E,6E)-4,5-diacetyloxyocta-2,6-dienoate has a molecular weight of 412.39 g/mol, XLogP of 0.63, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxy-5-oxooxolan-3-yl)methyl (2E,6E)-4,5-diacetyloxyocta-2,6-dienoate is sourced from PubChem (CID 10621604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).