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

C22H38O8 — CID 10862915

IUPACethyl (2E,4E,8S,9S)-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-8,9-bis(methoxymethoxy)-6,6-dimethylnona-2,4-dienoate
SMILESCCOC(=O)/C=C/C=C/C(C)(C)C[C@H](OCOC)[C@H](OCOC)[C@H]1COC(C)(C)O1
InChIInChI=1S/C22H38O8/c1-8-26-19(23)11-9-10-12-21(2,3)13-17(27-15-24-6)20(28-16-25-7)18-14-29-22(4,5)30-18/h9-12,17-18,20H,8,13-16H2,1-7H3/b11-9+,12-10+/t17-,18+,20-/m0/s1
InChIKeyXHCYLBHOZOVPSP-HLDPZALUSA-N
MW430.54 g/mol
LogP3.21
Rot. Bonds14

About 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

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 (PubChem CID 10862915) has the molecular formula C22H38O8 and a molecular weight of 430.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (2E,4E,8S,9S)-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-8,9-bis(methoxymethoxy)-6,6-dimethylnona-2,4-dienoate
PubChem CID10862915
Molecular FormulaC22H38O8
Molecular Weight430.54 g/mol
Exact Mass430.26
IUPAC Nameethyl (2E,4E,8S,9S)-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-8,9-bis(methoxymethoxy)-6,6-dimethylnona-2,4-dienoate
SMILESCCOC(=O)/C=C/C=C/C(C)(C)C[C@H](OCOC)[C@H](OCOC)[C@H]1COC(C)(C)O1
InChIInChI=1S/C22H38O8/c1-8-26-19(23)11-9-10-12-21(2,3)13-17(27-15-24-6)20(28-16-25-7)18-14-29-22(4,5)30-18/h9-12,17-18,20H,8,13-16H2,1-7H3/b11-9+,12-10+/t17-,18+,20-/m0/s1
InChIKeyXHCYLBHOZOVPSP-HLDPZALUSA-N
XLogP3.21
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

(E,6S,7S)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6,7-bis(methoxymethoxy)-4,4-dimethylhept-2-enal
CID 15385956
Ethyl 5-[5,5-dimethyl-2-(2-methyl-1,3-dioxolan-2-yl)cyclopenten-1-yl]-3-methylpenta-2,4-dienoate
CID 154170005
ethyl (2E,4E,9S)-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-(methoxymethoxy)-6,6-dimethylnona-2,4-dienoate
CID 11440135
[(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
3-[(1R,2S,5E,7E)-1,2-bis(methoxymethoxy)-4,4-dimethyl-9-(2-trimethylsilylethoxymethoxy)nona-5,7-dienyl]-2H-furan-5-one
CID 11730804
2-[[(2E,4E,8S,9S)-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-8,9-bis(methoxymethoxy)-6,6-dimethylnona-2,4-dienoxy]methoxy]ethyl-trimethylsilane
CID 11813311
(2E,4E,8S,9S)-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-8,9-bis(methoxymethoxy)-6,6-dimethylnona-2,4-dienal
CID 11825217
methyl (2E,4E)-5-[2,2-dimethyl-5-[(4R,6S)-2-oxo-6-(5-oxo-2H-furan-2-yl)-1,3-dioxan-4-yl]-1,3-dioxan-5-yl]penta-2,4-dienoate
CID 102242816
ethyl (2E,4E)-5-[2,2-dimethyl-5-[(4R,6S)-2-oxo-6-(5-oxo-2H-furan-2-yl)-1,3-dioxan-4-yl]-1,3-dioxan-5-yl]penta-2,4-dienoate
CID 102242817
(3E,5E,7R,8R,9E,11E,13S,18R)-7,17-dimethoxy-8,18-bis(methoxymethoxy)-11,13-dimethyl-1-oxacyclononadeca-3,5,9,11-tetraen-2-one
CID 177402789
(3E,5E,7R,8R,9E,11Z,13S,17S)-7,17-dimethoxy-8,18-bis(methoxymethoxy)-11,13-dimethyl-1-oxacyclononadeca-3,5,9,11-tetraen-2-one
CID 177590264

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)/C=C/C=C/C(C)(C)C[C@H](OCOC)[C@H](OCOC)[C@H]1COC(C)(C)O1.
What is the InChIKey of 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?
The InChIKey is XHCYLBHOZOVPSP-HLDPZALUSA-N. The full InChI is InChI=1S/C22H38O8/c1-8-26-19(23)11-9-10-12-21(2,3)13-17(27-15-24-6)20(28-16-25-7)18-14-29-22(4,5)30-18/h9-12,17-18,20H,8,13-16H2,1-7H3/b11-9+,12-10+/t17-,18+,20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 430.54 g/mol, XLogP of 3.21, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10862915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).