ethyl (E)-4-[(2R,3S)-6,6-bis(benzenesulfonyl)-3-trimethylsilyloxyhexan-2-yl]oxyhex-2-enoate

C29H42O8S2Si — CID 102316115

IUPACethyl (E)-4-[(2R,3S)-6,6-bis(benzenesulfonyl)-3-trimethylsilyloxyhexan-2-yl]oxyhex-2-enoate
SMILESCCOC(=O)/C=C/C(CC)O[C@H](C)[C@H](CCC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)O[Si](C)(C)C
InChIInChI=1S/C29H42O8S2Si/c1-7-24(19-21-28(30)35-8-2)36-23(3)27(37-40(4,5)6)20-22-29(38(31,32)25-15-11-9-12-16-25)39(33,34)26-17-13-10-14-18-26/h9-19,21,23-24,27,29H,7-8,20,22H2,1-6H3/b21-19+/t23-,24?,27+/m1/s1
InChIKeyOAGXHVWRHNXNEG-KOUPBBDSSA-N
MW610.87 g/mol
LogP5.56
Rot. Bonds16

About ethyl (E)-4-[(2R,3S)-6,6-bis(benzenesulfonyl)-3-trimethylsilyloxyhexan-2-yl]oxyhex-2-enoate

ethyl (E)-4-[(2R,3S)-6,6-bis(benzenesulfonyl)-3-trimethylsilyloxyhexan-2-yl]oxyhex-2-enoate (PubChem CID 102316115) has the molecular formula C29H42O8S2Si and a molecular weight of 610.87 g/mol. Its IUPAC name is ethyl (E)-4-[(2R,3S)-6,6-bis(benzenesulfonyl)-3-trimethylsilyloxyhexan-2-yl]oxyhex-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[(2R,3S)-6,6-bis(benzenesulfonyl)-3-trimethylsilyloxyhexan-2-yl]oxyhex-2-enoate
PubChem CID102316115
Molecular FormulaC29H42O8S2Si
Molecular Weight610.87 g/mol
Exact Mass610.21
IUPAC Nameethyl (E)-4-[(2R,3S)-6,6-bis(benzenesulfonyl)-3-trimethylsilyloxyhexan-2-yl]oxyhex-2-enoate
SMILESCCOC(=O)/C=C/C(CC)O[C@H](C)[C@H](CCC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)O[Si](C)(C)C
InChIInChI=1S/C29H42O8S2Si/c1-7-24(19-21-28(30)35-8-2)36-23(3)27(37-40(4,5)6)20-22-29(38(31,32)25-15-11-9-12-16-25)39(33,34)26-17-13-10-14-18-26/h9-19,21,23-24,27,29H,7-8,20,22H2,1-6H3/b21-19+/t23-,24?,27+/m1/s1
InChIKeyOAGXHVWRHNXNEG-KOUPBBDSSA-N
XLogP5.56
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.87
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl (E)-4-[(2R,3S)-6,6-bis(benzenesulfonyl)-3-trimethylsilyloxyhexan-2-yl]oxyhex-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (E)-5,5-bis(benzenesulfonyl)pent-2-enoate
CID 11058334
5-[4,4-Bis(benzenesulfonyl)butyl]-5-methoxyfuran-2-one
CID 86071804
[(E,4S)-4-[(2R,3S)-6,6-bis(benzenesulfonyl)-3-trimethylsilyloxyhexan-2-yl]oxyhex-2-enyl] methyl carbonate
CID 102316114
[(E,4S)-4-[(2S,3R)-5,5-bis(benzenesulfonyl)-3-trimethylsilyloxypentan-2-yl]oxyhex-2-enyl] methyl carbonate
CID 134882652
[(2S,3R,7Z)-5,5-bis(benzenesulfonyl)-9-ethyl-2-methyl-3,4,6,9-tetrahydro-2H-oxonin-3-yl]oxy-trimethylsilane
CID 134927843
[(2R,3S,8E,10S)-6,6-bis(benzenesulfonyl)-10-ethyl-2-methyl-2,3,4,5,7,10-hexahydrooxecin-3-yl]oxy-trimethylsilane
CID 134928558
[(E)-1,1-bis(benzenesulfonyl)-1-fluoro-4-trimethylsilylbut-3-en-2-yl] acetate
CID 102322738
2-[(E)-3-(benzenesulfonyl)prop-2-enoyl]oxyethyl (E)-3-(benzenesulfonyl)prop-2-enoate
CID 67873091
2-[3-(Benzenesulfonyl)prop-2-enoyloxy]ethyl 3-(benzenesulfonyl)prop-2-enoate
CID 67873093
1,3-Bis(benzenesulfonyl)propan-2-yl prop-2-enoate
CID 171762672
[(Z)-4-[(2R,3S)-5,5-bis(benzenesulfonyl)-3-trimethylsilyloxypentan-2-yl]oxyhex-2-enyl] methyl carbonate
CID 10941098
[(2R,3S,7Z,9R)-5,5-bis(benzenesulfonyl)-9-ethyl-2-methyl-3,4,6,9-tetrahydro-2H-oxonin-3-yl]oxy-trimethylsilane
CID 11016961

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[(2R,3S)-6,6-bis(benzenesulfonyl)-3-trimethylsilyloxyhexan-2-yl]oxyhex-2-enoate?
The IUPAC name of ethyl (E)-4-[(2R,3S)-6,6-bis(benzenesulfonyl)-3-trimethylsilyloxyhexan-2-yl]oxyhex-2-enoate (CID 102316115) is ethyl (E)-4-[(2R,3S)-6,6-bis(benzenesulfonyl)-3-trimethylsilyloxyhexan-2-yl]oxyhex-2-enoate.
What is the SMILES notation for ethyl (E)-4-[(2R,3S)-6,6-bis(benzenesulfonyl)-3-trimethylsilyloxyhexan-2-yl]oxyhex-2-enoate?
The canonical SMILES for ethyl (E)-4-[(2R,3S)-6,6-bis(benzenesulfonyl)-3-trimethylsilyloxyhexan-2-yl]oxyhex-2-enoate is CCOC(=O)/C=C/C(CC)O[C@H](C)[C@H](CCC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)O[Si](C)(C)C.
What is the InChIKey of ethyl (E)-4-[(2R,3S)-6,6-bis(benzenesulfonyl)-3-trimethylsilyloxyhexan-2-yl]oxyhex-2-enoate?
The InChIKey is OAGXHVWRHNXNEG-KOUPBBDSSA-N. The full InChI is InChI=1S/C29H42O8S2Si/c1-7-24(19-21-28(30)35-8-2)36-23(3)27(37-40(4,5)6)20-22-29(38(31,32)25-15-11-9-12-16-25)39(33,34)26-17-13-10-14-18-26/h9-19,21,23-24,27,29H,7-8,20,22H2,1-6H3/b21-19+/t23-,24?,27+/m1/s1.
What are the key properties of ethyl (E)-4-[(2R,3S)-6,6-bis(benzenesulfonyl)-3-trimethylsilyloxyhexan-2-yl]oxyhex-2-enoate?
ethyl (E)-4-[(2R,3S)-6,6-bis(benzenesulfonyl)-3-trimethylsilyloxyhexan-2-yl]oxyhex-2-enoate has a molecular weight of 610.87 g/mol, XLogP of 5.56, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[(2R,3S)-6,6-bis(benzenesulfonyl)-3-trimethylsilyloxyhexan-2-yl]oxyhex-2-enoate is sourced from PubChem (CID 102316115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).