methyl (2R,4E,8E)-2,5,9-trimethyl-2-(methylsulfanylmethoxy)-11-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)undeca-4,8-dienoate

C24H42O5S — CID 11719184

IUPACmethyl (2R,4E,8E)-2,5,9-trimethyl-2-(methylsulfanylmethoxy)-11-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)undeca-4,8-dienoate
SMILESCOC(=O)[C@@](C)(C/C=C(\C)CC/C=C(\C)CCC1OC(C)(C)OC1(C)C)OCSC
InChIInChI=1S/C24H42O5S/c1-18(13-14-20-22(3,4)29-23(5,6)28-20)11-10-12-19(2)15-16-24(7,21(25)26-8)27-17-30-9/h11,15,20H,10,12-14,16-17H2,1-9H3/b18-11+,19-15+/t20?,24-/m1/s1
InChIKeyHJUKAHHTINXGLM-ICNQMIJOSA-N
MW442.66 g/mol
LogP6.03
Rot. Bonds12

About methyl (2R,4E,8E)-2,5,9-trimethyl-2-(methylsulfanylmethoxy)-11-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)undeca-4,8-dienoate

methyl (2R,4E,8E)-2,5,9-trimethyl-2-(methylsulfanylmethoxy)-11-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)undeca-4,8-dienoate (PubChem CID 11719184) has the molecular formula C24H42O5S and a molecular weight of 442.66 g/mol. Its IUPAC name is methyl (2R,4E,8E)-2,5,9-trimethyl-2-(methylsulfanylmethoxy)-11-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)undeca-4,8-dienoate.

Molecular Properties

Compound Namemethyl (2R,4E,8E)-2,5,9-trimethyl-2-(methylsulfanylmethoxy)-11-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)undeca-4,8-dienoate
PubChem CID11719184
Molecular FormulaC24H42O5S
Molecular Weight442.66 g/mol
Exact Mass442.28
IUPAC Namemethyl (2R,4E,8E)-2,5,9-trimethyl-2-(methylsulfanylmethoxy)-11-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)undeca-4,8-dienoate
SMILESCOC(=O)[C@@](C)(C/C=C(\C)CC/C=C(\C)CCC1OC(C)(C)OC1(C)C)OCSC
InChIInChI=1S/C24H42O5S/c1-18(13-14-20-22(3,4)29-23(5,6)28-20)11-10-12-19(2)15-16-24(7,21(25)26-8)27-17-30-9/h11,15,20H,10,12-14,16-17H2,1-9H3/b18-11+,19-15+/t20?,24-/m1/s1
InChIKeyHJUKAHHTINXGLM-ICNQMIJOSA-N
XLogP6.03
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.66
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2R,4E,8E)-2,5,9-trimethyl-2-(methylsulfanylmethoxy)-11-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)undeca-4,8-dienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (3E,7E)-10-[(2R)-3,3-dimethyloxiran-2-yl]-4,8-dimethyldeca-3,7-dienoate
CID 44518287
(5E,9E)-12-[(2R)-3,3-dimethyloxiran-2-yl]-6,10-dimethyldodeca-5,9-dien-2-one
CID 6446781
methyl (2E,6E)-9-[(2R,3R)-3-ethyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate
CID 163026829
2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,12-trimethyl-16-methylsulfanylhexadeca-3,7,11,15-tetraenyl]oxirane
CID 101117780
(3S)-3-[(3E,7E,11E)-13-bromo-3,7,11-trimethyltrideca-3,7,11-trienyl]-2,2-dimethyloxirane
CID 11783576
3-[(3E,7E,11E)-13-bromo-3,7,11-trimethyltrideca-3,7,11-trienyl]-2,2-dimethyloxirane
CID 168749328
(4E,8E)-11-[(2S)-3,3-dimethyloxiran-2-yl]-5,9-dimethylundeca-4,8-dienenitrile
CID 155935115
S-tert-butyl 4-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butanethioate
CID 11108989
3-(4,8-dimethylnona-3,7-dienyl)-2,2-dimethyloxirane
CID 162821747
tert-butyl (E)-6-[(2R)-3,3-dimethyloxiran-2-yl]-4-methylhex-3-enoate
CID 11172839
3-[(3E,7E,11E,13E)-3,7-dimethyl-14-methylsulfanyltetradeca-3,7,11,13-tetraenyl]-2,2-dimethyloxirane
CID 101244322
(2S,4aS,5R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(3E,7E)-4,8-dimethyl-10-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]deca-3,7-dienyl]-1,1,4a-trimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-ol
CID 11227371

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4E,8E)-2,5,9-trimethyl-2-(methylsulfanylmethoxy)-11-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)undeca-4,8-dienoate?
The IUPAC name of methyl (2R,4E,8E)-2,5,9-trimethyl-2-(methylsulfanylmethoxy)-11-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)undeca-4,8-dienoate (CID 11719184) is methyl (2R,4E,8E)-2,5,9-trimethyl-2-(methylsulfanylmethoxy)-11-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)undeca-4,8-dienoate.
What is the SMILES notation for methyl (2R,4E,8E)-2,5,9-trimethyl-2-(methylsulfanylmethoxy)-11-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)undeca-4,8-dienoate?
The canonical SMILES for methyl (2R,4E,8E)-2,5,9-trimethyl-2-(methylsulfanylmethoxy)-11-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)undeca-4,8-dienoate is COC(=O)[C@@](C)(C/C=C(\C)CC/C=C(\C)CCC1OC(C)(C)OC1(C)C)OCSC.
What is the InChIKey of methyl (2R,4E,8E)-2,5,9-trimethyl-2-(methylsulfanylmethoxy)-11-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)undeca-4,8-dienoate?
The InChIKey is HJUKAHHTINXGLM-ICNQMIJOSA-N. The full InChI is InChI=1S/C24H42O5S/c1-18(13-14-20-22(3,4)29-23(5,6)28-20)11-10-12-19(2)15-16-24(7,21(25)26-8)27-17-30-9/h11,15,20H,10,12-14,16-17H2,1-9H3/b18-11+,19-15+/t20?,24-/m1/s1.
What are the key properties of methyl (2R,4E,8E)-2,5,9-trimethyl-2-(methylsulfanylmethoxy)-11-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)undeca-4,8-dienoate?
methyl (2R,4E,8E)-2,5,9-trimethyl-2-(methylsulfanylmethoxy)-11-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)undeca-4,8-dienoate has a molecular weight of 442.66 g/mol, XLogP of 6.03, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4E,8E)-2,5,9-trimethyl-2-(methylsulfanylmethoxy)-11-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)undeca-4,8-dienoate is sourced from PubChem (CID 11719184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).