[(4S,5R)-5-[(1R)-1-[(2E,4E)-hexa-2,4-dienoyl]oxypent-4-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl (2E,4E)-hexa-2,4-dienoate

C23H32O6 — CID 11475204

IUPAC[(4S,5R)-5-[(1R)-1-[(2E,4E)-hexa-2,4-dienoyl]oxypent-4-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl (2E,4E)-hexa-2,4-dienoate
SMILESC=CCC[C@@H](OC(=O)/C=C/C=C/C)[C@H]1OC(C)(C)O[C@H]1COC(=O)/C=C/C=C/C
InChIInChI=1S/C23H32O6/c1-6-9-12-15-20(24)26-17-19-22(29-23(4,5)28-19)18(14-11-8-3)27-21(25)16-13-10-7-2/h6-10,12-13,15-16,18-19,22H,3,11,14,17H2,1-2,4-5H3/b9-6+,10-7+,15-12+,16-13+/t18-,19+,22-/m1/s1
InChIKeyRQHOUJUOQWQQMK-MYCKXGEBSA-N
MW404.50 g/mol
LogP4.19
Rot. Bonds11

About [(4S,5R)-5-[(1R)-1-[(2E,4E)-hexa-2,4-dienoyl]oxypent-4-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl (2E,4E)-hexa-2,4-dienoate

[(4S,5R)-5-[(1R)-1-[(2E,4E)-hexa-2,4-dienoyl]oxypent-4-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl (2E,4E)-hexa-2,4-dienoate (PubChem CID 11475204) has the molecular formula C23H32O6 and a molecular weight of 404.50 g/mol. Its IUPAC name is [(4S,5R)-5-[(1R)-1-[(2E,4E)-hexa-2,4-dienoyl]oxypent-4-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl (2E,4E)-hexa-2,4-dienoate.

Molecular Properties

Compound Name[(4S,5R)-5-[(1R)-1-[(2E,4E)-hexa-2,4-dienoyl]oxypent-4-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl (2E,4E)-hexa-2,4-dienoate
PubChem CID11475204
Molecular FormulaC23H32O6
Molecular Weight404.50 g/mol
Exact Mass404.22
IUPAC Name[(4S,5R)-5-[(1R)-1-[(2E,4E)-hexa-2,4-dienoyl]oxypent-4-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl (2E,4E)-hexa-2,4-dienoate
SMILESC=CCC[C@@H](OC(=O)/C=C/C=C/C)[C@H]1OC(C)(C)O[C@H]1COC(=O)/C=C/C=C/C
InChIInChI=1S/C23H32O6/c1-6-9-12-15-20(24)26-17-19-22(29-23(4,5)28-19)18(14-11-8-3)27-21(25)16-13-10-7-2/h6-10,12-13,15-16,18-19,22H,3,11,14,17H2,1-2,4-5H3/b9-6+,10-7+,15-12+,16-13+/t18-,19+,22-/m1/s1
InChIKeyRQHOUJUOQWQQMK-MYCKXGEBSA-N
XLogP4.19
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 11023795
ethyl (2E,4E,8S,9S)-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-8,9-bis(methoxymethoxy)-6,6-dimethylnona-2,4-dienoate
CID 10862915
(1R,3R,6E,9R,12E,14R)-3,9,16,16-tetramethyl-4,10,15,17-tetraoxabicyclo[12.3.0]heptadeca-6,12-diene-5,11-dione
CID 13858773
(1R,2E,6R,12S)-6,14,14-trimethyl-5,13,15-trioxabicyclo[10.3.0]pentadec-2-en-4-one
CID 13877147
(1S,2E,6S,12S)-6,14,14-trimethyl-5,13,15-trioxabicyclo[10.3.0]pentadec-2-en-4-one
CID 53362621
2-Eicosapentaenoyl-1,3-distearylglycerol
CID 129726242
1-Eicosapentaenoyl-2,3-distearylglycerol
CID 129726278
2-Docosahexaenoyl-1,3-distearyl-glycerol
CID 129726314
1-Docosahexaenoyl-2,3-distearyl-glycerol
CID 129726323
ethyl (E)-3-[(4S,5R)-5-[(6S)-6-acetyloxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 134836689
(1S,2E,6S,12R)-6,14,14-trimethyl-5,13,15-trioxabicyclo[10.3.0]pentadec-2-en-4-one
CID 134858307
(1R,2Z,6S,12S)-6,14,14-trimethyl-5,13,15-trioxabicyclo[10.3.0]pentadec-2-en-4-one
CID 135022198

Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-5-[(1R)-1-[(2E,4E)-hexa-2,4-dienoyl]oxypent-4-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl (2E,4E)-hexa-2,4-dienoate?
The IUPAC name of [(4S,5R)-5-[(1R)-1-[(2E,4E)-hexa-2,4-dienoyl]oxypent-4-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl (2E,4E)-hexa-2,4-dienoate (CID 11475204) is [(4S,5R)-5-[(1R)-1-[(2E,4E)-hexa-2,4-dienoyl]oxypent-4-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl (2E,4E)-hexa-2,4-dienoate.
What is the SMILES notation for [(4S,5R)-5-[(1R)-1-[(2E,4E)-hexa-2,4-dienoyl]oxypent-4-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl (2E,4E)-hexa-2,4-dienoate?
The canonical SMILES for [(4S,5R)-5-[(1R)-1-[(2E,4E)-hexa-2,4-dienoyl]oxypent-4-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl (2E,4E)-hexa-2,4-dienoate is C=CCC[C@@H](OC(=O)/C=C/C=C/C)[C@H]1OC(C)(C)O[C@H]1COC(=O)/C=C/C=C/C.
What is the InChIKey of [(4S,5R)-5-[(1R)-1-[(2E,4E)-hexa-2,4-dienoyl]oxypent-4-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl (2E,4E)-hexa-2,4-dienoate?
The InChIKey is RQHOUJUOQWQQMK-MYCKXGEBSA-N. The full InChI is InChI=1S/C23H32O6/c1-6-9-12-15-20(24)26-17-19-22(29-23(4,5)28-19)18(14-11-8-3)27-21(25)16-13-10-7-2/h6-10,12-13,15-16,18-19,22H,3,11,14,17H2,1-2,4-5H3/b9-6+,10-7+,15-12+,16-13+/t18-,19+,22-/m1/s1.
What are the key properties of [(4S,5R)-5-[(1R)-1-[(2E,4E)-hexa-2,4-dienoyl]oxypent-4-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl (2E,4E)-hexa-2,4-dienoate?
[(4S,5R)-5-[(1R)-1-[(2E,4E)-hexa-2,4-dienoyl]oxypent-4-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl (2E,4E)-hexa-2,4-dienoate has a molecular weight of 404.50 g/mol, XLogP of 4.19, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R)-5-[(1R)-1-[(2E,4E)-hexa-2,4-dienoyl]oxypent-4-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl (2E,4E)-hexa-2,4-dienoate is sourced from PubChem (CID 11475204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).