[3-acetyloxy-2-(acetyloxymethyl)-4-methoxy-4-oxobutyl] (2E,6E)-4,5-diacetyloxyocta-2,6-dienoate

C22H30O12 — CID 10696286

IUPAC[3-acetyloxy-2-(acetyloxymethyl)-4-methoxy-4-oxobutyl] (2E,6E)-4,5-diacetyloxyocta-2,6-dienoate
SMILESC/C=C/C(OC(C)=O)C(/C=C/C(=O)OCC(COC(C)=O)C(OC(C)=O)C(=O)OC)OC(C)=O
InChIInChI=1S/C22H30O12/c1-7-8-18(32-14(3)24)19(33-15(4)25)9-10-20(27)31-12-17(11-30-13(2)23)21(22(28)29-6)34-16(5)26/h7-10,17-19,21H,11-12H2,1-6H3/b8-7+,10-9+
InChIKeyIRWKELDGICUWIR-XBLVEGMJSA-N
MW486.47 g/mol
LogP0.81
Rot. Bonds13

About [3-acetyloxy-2-(acetyloxymethyl)-4-methoxy-4-oxobutyl] (2E,6E)-4,5-diacetyloxyocta-2,6-dienoate

[3-acetyloxy-2-(acetyloxymethyl)-4-methoxy-4-oxobutyl] (2E,6E)-4,5-diacetyloxyocta-2,6-dienoate (PubChem CID 10696286) has the molecular formula C22H30O12 and a molecular weight of 486.47 g/mol. Its IUPAC name is [3-acetyloxy-2-(acetyloxymethyl)-4-methoxy-4-oxobutyl] (2E,6E)-4,5-diacetyloxyocta-2,6-dienoate.

Molecular Properties

Compound Name[3-acetyloxy-2-(acetyloxymethyl)-4-methoxy-4-oxobutyl] (2E,6E)-4,5-diacetyloxyocta-2,6-dienoate
PubChem CID10696286
Molecular FormulaC22H30O12
Molecular Weight486.47 g/mol
Exact Mass486.17
IUPAC Name[3-acetyloxy-2-(acetyloxymethyl)-4-methoxy-4-oxobutyl] (2E,6E)-4,5-diacetyloxyocta-2,6-dienoate
SMILESC/C=C/C(OC(C)=O)C(/C=C/C(=O)OCC(COC(C)=O)C(OC(C)=O)C(=O)OC)OC(C)=O
InChIInChI=1S/C22H30O12/c1-7-8-18(32-14(3)24)19(33-15(4)25)9-10-20(27)31-12-17(11-30-13(2)23)21(22(28)29-6)34-16(5)26/h7-10,17-19,21H,11-12H2,1-6H3/b8-7+,10-9+
InChIKeyIRWKELDGICUWIR-XBLVEGMJSA-N
XLogP0.81
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.47
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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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Related Compounds

Musacin C
CID 85273936
[(2R,3R)-3-hydroxy-2-(hydroxymethyl)-4-methoxy-4-oxobutyl] (2E,4S,5S,6E)-4,5-dihydroxyocta-2,6-dienoate
CID 162885451
(E)-5-ethoxy-3-[1-(2-ethoxyethoxy)-1-oxopropan-2-yl]oxycarbonylpent-2-enoic acid
CID 5385510
(4-acetyloxy-5-oxooxolan-3-yl)methyl (2E,6E)-4,5-diacetyloxyocta-2,6-dienoate
CID 10621604
[3-hydroxy-2-(hydroxymethyl)-4-methoxy-4-oxobutyl] (2E,6E)-4,5-dihydroxyocta-2,6-dienoate
CID 10805488
bis(prop-2-enyl) (Z)-2-[1,2-bis(2-methylprop-2-enoyloxy)ethyl]but-2-enedioate
CID 88025607
(2Z)-3-[1-[(2Z)-2-(carboxymethylidene)pent-4-enoyl]oxy-1-oxohex-4-en-2-yl]oxycarbonylhexa-2,5-dienoic acid
CID 88661161
(Z)-4-[1-[(Z)-3-carboxy-2-methylprop-2-enoyl]oxy-1-oxohex-4-en-2-yl]oxy-3-methyl-4-oxobut-2-enoic acid
CID 88661262
diethyl (E,4S,5R)-5-hydroxy-4-(hydroxymethyl)hex-2-enedioate
CID 89595415
[3-methyl-3-[(E)-6-methyl-6-(2-methyl-1-prop-2-enoyloxypropan-2-yl)oxyhept-3-en-2-yl]oxy-2-oxobutyl] prop-2-enoate
CID 118667283
2-[2-[6-(2-Ethylbutoxy)-2-methyl-3,6-dioxohex-4-en-2-yl]oxypropoxy]propyl 5-methyl-5-(2-methylbutoxy)-4-oxohex-2-enoate
CID 123354943
ethyl (Z,4S,5R)-5-(3-methoxypropoxy)-4-methyl-6-oxohex-2-enoate
CID 140698044

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-2-(acetyloxymethyl)-4-methoxy-4-oxobutyl] (2E,6E)-4,5-diacetyloxyocta-2,6-dienoate?
The IUPAC name of [3-acetyloxy-2-(acetyloxymethyl)-4-methoxy-4-oxobutyl] (2E,6E)-4,5-diacetyloxyocta-2,6-dienoate (CID 10696286) is [3-acetyloxy-2-(acetyloxymethyl)-4-methoxy-4-oxobutyl] (2E,6E)-4,5-diacetyloxyocta-2,6-dienoate.
What is the SMILES notation for [3-acetyloxy-2-(acetyloxymethyl)-4-methoxy-4-oxobutyl] (2E,6E)-4,5-diacetyloxyocta-2,6-dienoate?
The canonical SMILES for [3-acetyloxy-2-(acetyloxymethyl)-4-methoxy-4-oxobutyl] (2E,6E)-4,5-diacetyloxyocta-2,6-dienoate is C/C=C/C(OC(C)=O)C(/C=C/C(=O)OCC(COC(C)=O)C(OC(C)=O)C(=O)OC)OC(C)=O.
What is the InChIKey of [3-acetyloxy-2-(acetyloxymethyl)-4-methoxy-4-oxobutyl] (2E,6E)-4,5-diacetyloxyocta-2,6-dienoate?
The InChIKey is IRWKELDGICUWIR-XBLVEGMJSA-N. The full InChI is InChI=1S/C22H30O12/c1-7-8-18(32-14(3)24)19(33-15(4)25)9-10-20(27)31-12-17(11-30-13(2)23)21(22(28)29-6)34-16(5)26/h7-10,17-19,21H,11-12H2,1-6H3/b8-7+,10-9+.
What are the key properties of [3-acetyloxy-2-(acetyloxymethyl)-4-methoxy-4-oxobutyl] (2E,6E)-4,5-diacetyloxyocta-2,6-dienoate?
[3-acetyloxy-2-(acetyloxymethyl)-4-methoxy-4-oxobutyl] (2E,6E)-4,5-diacetyloxyocta-2,6-dienoate has a molecular weight of 486.47 g/mol, XLogP of 0.81, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-2-(acetyloxymethyl)-4-methoxy-4-oxobutyl] (2E,6E)-4,5-diacetyloxyocta-2,6-dienoate is sourced from PubChem (CID 10696286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).