ethyl (2E,4E,6S)-6-[(4S,5R,6R)-2,2,5-trimethyl-6-[(2S)-1-oxopropan-2-yl]-1,3-dioxan-4-yl]hepta-2,4-dienoate

C19H30O5 — CID 24885703

IUPACethyl (2E,4E,6S)-6-[(4S,5R,6R)-2,2,5-trimethyl-6-[(2S)-1-oxopropan-2-yl]-1,3-dioxan-4-yl]hepta-2,4-dienoate
SMILESCCOC(=O)/C=C/C=C/[C@H](C)[C@@H]1OC(C)(C)O[C@@H]([C@H](C)C=O)[C@@H]1C
InChIInChI=1S/C19H30O5/c1-7-22-16(21)11-9-8-10-13(2)17-15(4)18(14(3)12-20)24-19(5,6)23-17/h8-15,17-18H,7H2,1-6H3/b10-8+,11-9+/t13-,14+,15+,17-,18-/m0/s1
InChIKeyPCXCDLOKCPXIRW-DAXVUHSUSA-N
MW338.44 g/mol
LogP3.29
Rot. Bonds7

About ethyl (2E,4E,6S)-6-[(4S,5R,6R)-2,2,5-trimethyl-6-[(2S)-1-oxopropan-2-yl]-1,3-dioxan-4-yl]hepta-2,4-dienoate

ethyl (2E,4E,6S)-6-[(4S,5R,6R)-2,2,5-trimethyl-6-[(2S)-1-oxopropan-2-yl]-1,3-dioxan-4-yl]hepta-2,4-dienoate (PubChem CID 24885703) has the molecular formula C19H30O5 and a molecular weight of 338.44 g/mol. Its IUPAC name is ethyl (2E,4E,6S)-6-[(4S,5R,6R)-2,2,5-trimethyl-6-[(2S)-1-oxopropan-2-yl]-1,3-dioxan-4-yl]hepta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E,6S)-6-[(4S,5R,6R)-2,2,5-trimethyl-6-[(2S)-1-oxopropan-2-yl]-1,3-dioxan-4-yl]hepta-2,4-dienoate
PubChem CID24885703
Molecular FormulaC19H30O5
Molecular Weight338.44 g/mol
Exact Mass338.21
IUPAC Nameethyl (2E,4E,6S)-6-[(4S,5R,6R)-2,2,5-trimethyl-6-[(2S)-1-oxopropan-2-yl]-1,3-dioxan-4-yl]hepta-2,4-dienoate
SMILESCCOC(=O)/C=C/C=C/[C@H](C)[C@@H]1OC(C)(C)O[C@@H]([C@H](C)C=O)[C@@H]1C
InChIInChI=1S/C19H30O5/c1-7-22-16(21)11-9-8-10-13(2)17-15(4)18(14(3)12-20)24-19(5,6)23-17/h8-15,17-18H,7H2,1-6H3/b10-8+,11-9+/t13-,14+,15+,17-,18-/m0/s1
InChIKeyPCXCDLOKCPXIRW-DAXVUHSUSA-N
XLogP3.29
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (2E,4E,6S)-6-[(4S,5R,6R)-2,2,5-trimethyl-6-[(2S)-1-oxopropan-2-yl]-1,3-dioxan-4-yl]hepta-2,4-dienoate with MolForge

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Related Compounds

methyl (E,4S,5S,6S,8R)-5-(methoxymethoxy)-4,6,8-trimethyl-9-oxonon-2-enoate
CID 162406350
[(E,3S)-3-ethyl-8-(methoxymethoxy)-7-methyl-6-oxo-9-[(4E,6E,12E,14E)-3,10,11-trimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-4,6,12,14-tetraen-2-yl]dec-4-en-2-yl] acetate
CID 59968475
(3E,5E,11E,13E)-8-[(E)-8-ethyl-3,9-dimethoxy-4-methyl-5-oxodec-6-en-2-yl]-7,15,16-trimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione
CID 59968481
[(E,3S)-8-acetyloxy-3-ethyl-7,9-dimethyl-6-oxodec-4-en-2-yl] acetate;[(E,3S)-3-ethyl-8-(methoxymethoxy)-7-methyl-6-oxo-9-[(4E,6E,12E,14E)-3,10,11-trimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-4,6,12,14-tetraen-2-yl]dec-4-en-2-yl] acetate
CID 160767008
[(Z)-3-[(4R,5S,6S)-2,2,5-trimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]but-2-enyl] 2,2-dimethylpropanoate
CID 10853589
[(2R,3R,4R,5S,6R,8R,9S)-9-ethyl-3,5,8-trimethyl-2-[(2R)-1-oxopropan-2-yl]-1,7-dioxaspiro[5.5]undec-10-en-4-yl] acetate
CID 11405002
ethyl (2E,4E,6S)-6-[(4S,5R,6R)-6-[(Z,2S,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-3-oxooct-4-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]hepta-2,4-dienoate
CID 24885705
1-O-ethyl 9-O-prop-2-enyl (E,4S,5S,6R,7R,8R)-5,7-diacetyloxy-8-[(4R,5R,6R)-6-[(2R,3Z,5E)-7-methoxy-6-methyl-7-oxohepta-3,5-dien-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2,4,6-trimethylnon-2-enedioate
CID 100929670

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E,6S)-6-[(4S,5R,6R)-2,2,5-trimethyl-6-[(2S)-1-oxopropan-2-yl]-1,3-dioxan-4-yl]hepta-2,4-dienoate?
The IUPAC name of ethyl (2E,4E,6S)-6-[(4S,5R,6R)-2,2,5-trimethyl-6-[(2S)-1-oxopropan-2-yl]-1,3-dioxan-4-yl]hepta-2,4-dienoate (CID 24885703) is ethyl (2E,4E,6S)-6-[(4S,5R,6R)-2,2,5-trimethyl-6-[(2S)-1-oxopropan-2-yl]-1,3-dioxan-4-yl]hepta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E,6S)-6-[(4S,5R,6R)-2,2,5-trimethyl-6-[(2S)-1-oxopropan-2-yl]-1,3-dioxan-4-yl]hepta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E,6S)-6-[(4S,5R,6R)-2,2,5-trimethyl-6-[(2S)-1-oxopropan-2-yl]-1,3-dioxan-4-yl]hepta-2,4-dienoate is CCOC(=O)/C=C/C=C/[C@H](C)[C@@H]1OC(C)(C)O[C@@H]([C@H](C)C=O)[C@@H]1C.
What is the InChIKey of ethyl (2E,4E,6S)-6-[(4S,5R,6R)-2,2,5-trimethyl-6-[(2S)-1-oxopropan-2-yl]-1,3-dioxan-4-yl]hepta-2,4-dienoate?
The InChIKey is PCXCDLOKCPXIRW-DAXVUHSUSA-N. The full InChI is InChI=1S/C19H30O5/c1-7-22-16(21)11-9-8-10-13(2)17-15(4)18(14(3)12-20)24-19(5,6)23-17/h8-15,17-18H,7H2,1-6H3/b10-8+,11-9+/t13-,14+,15+,17-,18-/m0/s1.
What are the key properties of ethyl (2E,4E,6S)-6-[(4S,5R,6R)-2,2,5-trimethyl-6-[(2S)-1-oxopropan-2-yl]-1,3-dioxan-4-yl]hepta-2,4-dienoate?
ethyl (2E,4E,6S)-6-[(4S,5R,6R)-2,2,5-trimethyl-6-[(2S)-1-oxopropan-2-yl]-1,3-dioxan-4-yl]hepta-2,4-dienoate has a molecular weight of 338.44 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E,6S)-6-[(4S,5R,6R)-2,2,5-trimethyl-6-[(2S)-1-oxopropan-2-yl]-1,3-dioxan-4-yl]hepta-2,4-dienoate is sourced from PubChem (CID 24885703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).