ethyl (2S,4E,6E,10E)-2-[(4R,6R)-6-[3-(benzenesulfonyl)-2-hydroxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-12-[tert-butyl(dimethyl)silyl]oxy-2,5,11-trimethyldodeca-4,6,10-trienoate

C38H62O8SSi — CID 10055566

IUPACethyl (2S,4E,6E,10E)-2-[(4R,6R)-6-[3-(benzenesulfonyl)-2-hydroxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-12-[tert-butyl(dimethyl)silyl]oxy-2,5,11-trimethyldodeca-4,6,10-trienoate
SMILESCCOC(=O)[C@@](C)(C/C=C(C)/C=C/CC/C=C(\C)CO[Si](C)(C)C(C)(C)C)[C@H]1C[C@@H](CC(O)CS(=O)(=O)c2ccccc2)OC(C)(C)O1
InChIInChI=1S/C38H62O8SSi/c1-12-43-35(40)38(9,24-23-29(2)19-15-13-16-20-30(3)27-44-48(10,11)36(4,5)6)34-26-32(45-37(7,8)46-34)25-31(39)28-47(41,42)33-21-17-14-18-22-33/h14-15,17-23,31-32,34,39H,12-13,16,24-28H2,1-11H3/b19-15+,29-23+,30-20+/t31?,32-,34-,38+/m1/s1
InChIKeyZTXDQGDLVFKUGW-XFAPNCEYSA-N
MW707.06 g/mol
LogP8.33
Rot. Bonds17

About ethyl (2S,4E,6E,10E)-2-[(4R,6R)-6-[3-(benzenesulfonyl)-2-hydroxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-12-[tert-butyl(dimethyl)silyl]oxy-2,5,11-trimethyldodeca-4,6,10-trienoate

ethyl (2S,4E,6E,10E)-2-[(4R,6R)-6-[3-(benzenesulfonyl)-2-hydroxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-12-[tert-butyl(dimethyl)silyl]oxy-2,5,11-trimethyldodeca-4,6,10-trienoate (PubChem CID 10055566) has the molecular formula C38H62O8SSi and a molecular weight of 707.06 g/mol. Its IUPAC name is ethyl (2S,4E,6E,10E)-2-[(4R,6R)-6-[3-(benzenesulfonyl)-2-hydroxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-12-[tert-butyl(dimethyl)silyl]oxy-2,5,11-trimethyldodeca-4,6,10-trienoate.

Molecular Properties

Compound Nameethyl (2S,4E,6E,10E)-2-[(4R,6R)-6-[3-(benzenesulfonyl)-2-hydroxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-12-[tert-butyl(dimethyl)silyl]oxy-2,5,11-trimethyldodeca-4,6,10-trienoate
PubChem CID10055566
Molecular FormulaC38H62O8SSi
Molecular Weight707.06 g/mol
Exact Mass706.39
IUPAC Nameethyl (2S,4E,6E,10E)-2-[(4R,6R)-6-[3-(benzenesulfonyl)-2-hydroxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-12-[tert-butyl(dimethyl)silyl]oxy-2,5,11-trimethyldodeca-4,6,10-trienoate
SMILESCCOC(=O)[C@@](C)(C/C=C(C)/C=C/CC/C=C(\C)CO[Si](C)(C)C(C)(C)C)[C@H]1C[C@@H](CC(O)CS(=O)(=O)c2ccccc2)OC(C)(C)O1
InChIInChI=1S/C38H62O8SSi/c1-12-43-35(40)38(9,24-23-29(2)19-15-13-16-20-30(3)27-44-48(10,11)36(4,5)6)34-26-32(45-37(7,8)46-34)25-31(39)28-47(41,42)33-21-17-14-18-22-33/h14-15,17-23,31-32,34,39H,12-13,16,24-28H2,1-11H3/b19-15+,29-23+,30-20+/t31?,32-,34-,38+/m1/s1
InChIKeyZTXDQGDLVFKUGW-XFAPNCEYSA-N
XLogP8.33
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.06
LogP ≤ 58.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl (2S,4E,6E,10E)-2-[(4R,6R)-6-[3-(benzenesulfonyl)-2-hydroxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-12-[tert-butyl(dimethyl)silyl]oxy-2,5,11-trimethyldodeca-4,6,10-trienoate with MolForge

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Related Compounds

[(2S,4S,6S)-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-[(2S)-2-hydroxy-4-(trimethylsilylmethyl)pent-4-enyl]-2-methoxy-3,3-dimethyloxan-4-yl] acetate
CID 51355124
methyl (3E)-1-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxycyclotridec-3-ene-1-carboxylate
CID 100966899
methyl 2-[(2R,3S,4S,5R,6R)-6-[(1S,2S,4S,5S)-7-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxy-4-methoxyheptyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5-dimethyloxan-2-yl]acetate
CID 102088962
(2S,4aS,7R,8aS)-5-(benzenesulfonylmethyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,4a-dimethyl-6-methylidene-5,7,8,8a-tetrahydrobenzo[d][1,3]dioxin-4-one
CID 134979512
tert-butyl (3S,5R)-3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-5-(oxan-2-yloxy)hexadecanoate
CID 134990495
methyl 2-[(2R,3S,4S,5R,6R)-6-[(4R,5S)-5-[(2S,3S)-5-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypentyl]-2-oxo-1,3-dioxolan-4-yl]-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3,5-dimethyloxan-2-yl]acetate
CID 168302248
Tert-butyl 3-hydroxy-2-(4-methylphenyl)sulfinyl-5-(oxan-2-yloxy)hexadecanoate
CID 14852579
3-Hydroxy-2-(4-methylphenyl)sulfinyl-5-(oxan-2-yloxy)docosa-13,14-dienoic acid
CID 19794781
tert-butyl (2S)-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]-5-[(2S)-oxan-2-yl]oxyhexadecanoate
CID 53835441
tert-butyl (2S)-3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-5-(oxan-2-yloxy)docosa-13,14-dienoate
CID 54057364
tert-butyl (2S,3S,5R)-3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-5-(oxan-2-yloxy)docos-13-enoate
CID 54402686
(13Z,16Z)-3-hydroxy-2-(4-methylphenyl)sulfinyl-5-(oxan-2-yloxy)docosa-13,16-dienoic acid
CID 67855695

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4E,6E,10E)-2-[(4R,6R)-6-[3-(benzenesulfonyl)-2-hydroxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-12-[tert-butyl(dimethyl)silyl]oxy-2,5,11-trimethyldodeca-4,6,10-trienoate?
The IUPAC name of ethyl (2S,4E,6E,10E)-2-[(4R,6R)-6-[3-(benzenesulfonyl)-2-hydroxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-12-[tert-butyl(dimethyl)silyl]oxy-2,5,11-trimethyldodeca-4,6,10-trienoate (CID 10055566) is ethyl (2S,4E,6E,10E)-2-[(4R,6R)-6-[3-(benzenesulfonyl)-2-hydroxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-12-[tert-butyl(dimethyl)silyl]oxy-2,5,11-trimethyldodeca-4,6,10-trienoate.
What is the SMILES notation for ethyl (2S,4E,6E,10E)-2-[(4R,6R)-6-[3-(benzenesulfonyl)-2-hydroxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-12-[tert-butyl(dimethyl)silyl]oxy-2,5,11-trimethyldodeca-4,6,10-trienoate?
The canonical SMILES for ethyl (2S,4E,6E,10E)-2-[(4R,6R)-6-[3-(benzenesulfonyl)-2-hydroxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-12-[tert-butyl(dimethyl)silyl]oxy-2,5,11-trimethyldodeca-4,6,10-trienoate is CCOC(=O)[C@@](C)(C/C=C(C)/C=C/CC/C=C(\C)CO[Si](C)(C)C(C)(C)C)[C@H]1C[C@@H](CC(O)CS(=O)(=O)c2ccccc2)OC(C)(C)O1.
What is the InChIKey of ethyl (2S,4E,6E,10E)-2-[(4R,6R)-6-[3-(benzenesulfonyl)-2-hydroxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-12-[tert-butyl(dimethyl)silyl]oxy-2,5,11-trimethyldodeca-4,6,10-trienoate?
The InChIKey is ZTXDQGDLVFKUGW-XFAPNCEYSA-N. The full InChI is InChI=1S/C38H62O8SSi/c1-12-43-35(40)38(9,24-23-29(2)19-15-13-16-20-30(3)27-44-48(10,11)36(4,5)6)34-26-32(45-37(7,8)46-34)25-31(39)28-47(41,42)33-21-17-14-18-22-33/h14-15,17-23,31-32,34,39H,12-13,16,24-28H2,1-11H3/b19-15+,29-23+,30-20+/t31?,32-,34-,38+/m1/s1.
What are the key properties of ethyl (2S,4E,6E,10E)-2-[(4R,6R)-6-[3-(benzenesulfonyl)-2-hydroxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-12-[tert-butyl(dimethyl)silyl]oxy-2,5,11-trimethyldodeca-4,6,10-trienoate?
ethyl (2S,4E,6E,10E)-2-[(4R,6R)-6-[3-(benzenesulfonyl)-2-hydroxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-12-[tert-butyl(dimethyl)silyl]oxy-2,5,11-trimethyldodeca-4,6,10-trienoate has a molecular weight of 707.06 g/mol, XLogP of 8.33, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4E,6E,10E)-2-[(4R,6R)-6-[3-(benzenesulfonyl)-2-hydroxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-12-[tert-butyl(dimethyl)silyl]oxy-2,5,11-trimethyldodeca-4,6,10-trienoate is sourced from PubChem (CID 10055566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).