ethyl (2S,4E,6E,10E)-12-acetyloxy-2-[(4R,6S)-6-[(Z)-3-(benzenesulfonyl)-2-trimethylsilyloxyprop-2-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate

C37H56O9SSi — CID 10327428

IUPACethyl (2S,4E,6E,10E)-12-acetyloxy-2-[(4R,6S)-6-[(Z)-3-(benzenesulfonyl)-2-trimethylsilyloxyprop-2-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate
SMILESCCOC(=O)[C@@](C)(C/C=C(C)/C=C/CC/C=C(\C)COC(C)=O)[C@H]1C[C@@H](C/C(=C/S(=O)(=O)c2ccccc2)O[Si](C)(C)C)OC(C)(C)O1
InChIInChI=1S/C37H56O9SSi/c1-11-42-35(39)37(7,23-22-28(2)18-14-12-15-19-29(3)26-43-30(4)38)34-25-31(44-36(5,6)45-34)24-32(46-48(8,9)10)27-47(40,41)33-20-16-13-17-21-33/h13-14,16-22,27,31,34H,11-12,15,23-26H2,1-10H3/b18-14+,28-22+,29-19+,32-27-/t31-,34-,37+/m1/s1
InChIKeyIBMYAIOSBHNGFP-RZDCDYLYSA-N
MW705.00 g/mol
LogP8.21
Rot. Bonds17

About ethyl (2S,4E,6E,10E)-12-acetyloxy-2-[(4R,6S)-6-[(Z)-3-(benzenesulfonyl)-2-trimethylsilyloxyprop-2-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate

ethyl (2S,4E,6E,10E)-12-acetyloxy-2-[(4R,6S)-6-[(Z)-3-(benzenesulfonyl)-2-trimethylsilyloxyprop-2-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate (PubChem CID 10327428) has the molecular formula C37H56O9SSi and a molecular weight of 705.00 g/mol. Its IUPAC name is ethyl (2S,4E,6E,10E)-12-acetyloxy-2-[(4R,6S)-6-[(Z)-3-(benzenesulfonyl)-2-trimethylsilyloxyprop-2-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate.

Molecular Properties

Compound Nameethyl (2S,4E,6E,10E)-12-acetyloxy-2-[(4R,6S)-6-[(Z)-3-(benzenesulfonyl)-2-trimethylsilyloxyprop-2-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate
PubChem CID10327428
Molecular FormulaC37H56O9SSi
Molecular Weight705.00 g/mol
Exact Mass704.34
IUPAC Nameethyl (2S,4E,6E,10E)-12-acetyloxy-2-[(4R,6S)-6-[(Z)-3-(benzenesulfonyl)-2-trimethylsilyloxyprop-2-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate
SMILESCCOC(=O)[C@@](C)(C/C=C(C)/C=C/CC/C=C(\C)COC(C)=O)[C@H]1C[C@@H](C/C(=C/S(=O)(=O)c2ccccc2)O[Si](C)(C)C)OC(C)(C)O1
InChIInChI=1S/C37H56O9SSi/c1-11-42-35(39)37(7,23-22-28(2)18-14-12-15-19-29(3)26-43-30(4)38)34-25-31(44-36(5,6)45-34)24-32(46-48(8,9)10)27-47(40,41)33-20-16-13-17-21-33/h13-14,16-22,27,31,34H,11-12,15,23-26H2,1-10H3/b18-14+,28-22+,29-19+,32-27-/t31-,34-,37+/m1/s1
InChIKeyIBMYAIOSBHNGFP-RZDCDYLYSA-N
XLogP8.21
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.00
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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)-12-acetyloxy-2-[(4R,6S)-6-[(Z)-3-(benzenesulfonyl)-2-trimethylsilyloxyprop-2-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate with MolForge

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Related Compounds

(2S,5S,6S)-5-[(E)-2-(benzenesulfonyl)ethenyl]-6-[(2R)-3-bromo-2-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-2,5-dimethyl-1,3-dioxan-4-one
CID 134889391
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
[(Z)-3-[(2R)-5-(benzenesulfonyl)-6-oxooxan-2-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enyl] ethyl carbonate
CID 142742367
propyl 3-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]-2,2-dimethylpropanoate
CID 175257923
propyl 3-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]-2,2-dimethylpropanoate
CID 175257924
ethyl (1R,2S,4E,6E,10E,16S)-13-(benzenesulfonyl)-2,5,11,18,18-pentamethyl-14-oxo-17,19-dioxabicyclo[14.3.1]icosa-4,6,10-triene-2-carboxylate
CID 10008266
ethyl (2S,4E,6E,10E)-2-[(4R,6S)-6-[3-(benzenesulfonyl)-2-oxopropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-12-bromo-2,5,11-trimethyldodeca-4,6,10-trienoate
CID 10032246
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
ethyl (2S,4E,6E,10E)-2-[(4R,6S)-6-[3-(benzenesulfonyl)-2-oxopropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-12-hydroxy-2,5,11-trimethyldodeca-4,6,10-trienoate
CID 10326088
ethyl (2S,4E,6E,10E)-2-[(4R,6S)-6-[3-(benzenesulfonyl)-2-oxopropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-12-iodo-2,5,11-trimethyldodeca-4,6,10-trienoate
CID 10327384
ethyl (2S,4E,6E,10E)-12-acetyloxy-2-[(4R,6S)-6-[3-(benzenesulfonyl)-2-oxopropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate
CID 10349097
ethyl (2S,4E,6E,10E)-2-[(4R,6S)-6-[3-(benzenesulfonyl)-2-oxopropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-12-[tert-butyl(dimethyl)silyl]oxy-2,5,11-trimethyldodeca-4,6,10-trienoate
CID 10395012

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4E,6E,10E)-12-acetyloxy-2-[(4R,6S)-6-[(Z)-3-(benzenesulfonyl)-2-trimethylsilyloxyprop-2-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate?
The IUPAC name of ethyl (2S,4E,6E,10E)-12-acetyloxy-2-[(4R,6S)-6-[(Z)-3-(benzenesulfonyl)-2-trimethylsilyloxyprop-2-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate (CID 10327428) is ethyl (2S,4E,6E,10E)-12-acetyloxy-2-[(4R,6S)-6-[(Z)-3-(benzenesulfonyl)-2-trimethylsilyloxyprop-2-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate.
What is the SMILES notation for ethyl (2S,4E,6E,10E)-12-acetyloxy-2-[(4R,6S)-6-[(Z)-3-(benzenesulfonyl)-2-trimethylsilyloxyprop-2-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate?
The canonical SMILES for ethyl (2S,4E,6E,10E)-12-acetyloxy-2-[(4R,6S)-6-[(Z)-3-(benzenesulfonyl)-2-trimethylsilyloxyprop-2-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate is CCOC(=O)[C@@](C)(C/C=C(C)/C=C/CC/C=C(\C)COC(C)=O)[C@H]1C[C@@H](C/C(=C/S(=O)(=O)c2ccccc2)O[Si](C)(C)C)OC(C)(C)O1.
What is the InChIKey of ethyl (2S,4E,6E,10E)-12-acetyloxy-2-[(4R,6S)-6-[(Z)-3-(benzenesulfonyl)-2-trimethylsilyloxyprop-2-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate?
The InChIKey is IBMYAIOSBHNGFP-RZDCDYLYSA-N. The full InChI is InChI=1S/C37H56O9SSi/c1-11-42-35(39)37(7,23-22-28(2)18-14-12-15-19-29(3)26-43-30(4)38)34-25-31(44-36(5,6)45-34)24-32(46-48(8,9)10)27-47(40,41)33-20-16-13-17-21-33/h13-14,16-22,27,31,34H,11-12,15,23-26H2,1-10H3/b18-14+,28-22+,29-19+,32-27-/t31-,34-,37+/m1/s1.
What are the key properties of ethyl (2S,4E,6E,10E)-12-acetyloxy-2-[(4R,6S)-6-[(Z)-3-(benzenesulfonyl)-2-trimethylsilyloxyprop-2-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate?
ethyl (2S,4E,6E,10E)-12-acetyloxy-2-[(4R,6S)-6-[(Z)-3-(benzenesulfonyl)-2-trimethylsilyloxyprop-2-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate has a molecular weight of 705.00 g/mol, XLogP of 8.21, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4E,6E,10E)-12-acetyloxy-2-[(4R,6S)-6-[(Z)-3-(benzenesulfonyl)-2-trimethylsilyloxyprop-2-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate is sourced from PubChem (CID 10327428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).