ethyl (E,5S,7R,8S)-9-(benzenesulfonyl)-8-methyl-7-phenylmethoxy-5-(2-phenylmethoxyethyl)non-2-enoate

C34H42O6S — CID 11050122

IUPACethyl (E,5S,7R,8S)-9-(benzenesulfonyl)-8-methyl-7-phenylmethoxy-5-(2-phenylmethoxyethyl)non-2-enoate
SMILESCCOC(=O)/C=C/C[C@@H](CCOCc1ccccc1)C[C@@H](OCc1ccccc1)[C@H](C)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C34H42O6S/c1-3-39-34(35)21-13-18-29(22-23-38-25-30-14-7-4-8-15-30)24-33(40-26-31-16-9-5-10-17-31)28(2)27-41(36,37)32-19-11-6-12-20-32/h4-17,19-21,28-29,33H,3,18,22-27H2,1-2H3/b21-13+/t28-,29+,33-/m1/s1
InChIKeyFWNCGGRUPZDQLE-BOXPDUPXSA-N
MW578.77 g/mol
LogP6.80
Rot. Bonds18

About ethyl (E,5S,7R,8S)-9-(benzenesulfonyl)-8-methyl-7-phenylmethoxy-5-(2-phenylmethoxyethyl)non-2-enoate

ethyl (E,5S,7R,8S)-9-(benzenesulfonyl)-8-methyl-7-phenylmethoxy-5-(2-phenylmethoxyethyl)non-2-enoate (PubChem CID 11050122) has the molecular formula C34H42O6S and a molecular weight of 578.77 g/mol. Its IUPAC name is ethyl (E,5S,7R,8S)-9-(benzenesulfonyl)-8-methyl-7-phenylmethoxy-5-(2-phenylmethoxyethyl)non-2-enoate.

Molecular Properties

Compound Nameethyl (E,5S,7R,8S)-9-(benzenesulfonyl)-8-methyl-7-phenylmethoxy-5-(2-phenylmethoxyethyl)non-2-enoate
PubChem CID11050122
Molecular FormulaC34H42O6S
Molecular Weight578.77 g/mol
Exact Mass578.27
IUPAC Nameethyl (E,5S,7R,8S)-9-(benzenesulfonyl)-8-methyl-7-phenylmethoxy-5-(2-phenylmethoxyethyl)non-2-enoate
SMILESCCOC(=O)/C=C/C[C@@H](CCOCc1ccccc1)C[C@@H](OCc1ccccc1)[C@H](C)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C34H42O6S/c1-3-39-34(35)21-13-18-29(22-23-38-25-30-14-7-4-8-15-30)24-33(40-26-31-16-9-5-10-17-31)28(2)27-41(36,37)32-19-11-6-12-20-32/h4-17,19-21,28-29,33H,3,18,22-27H2,1-2H3/b21-13+/t28-,29+,33-/m1/s1
InChIKeyFWNCGGRUPZDQLE-BOXPDUPXSA-N
XLogP6.80
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.77
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (E,5S,7R,8S)-9-(benzenesulfonyl)-8-methyl-7-phenylmethoxy-5-(2-phenylmethoxyethyl)non-2-enoate with MolForge

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Related Compounds

Benzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 891523
(E)-1-(4-fluorophenyl)-7-(phenylsulfonyl)hept-5-en-3-yl benzoate
CID 163359661
1-O-benzyl 4-O-methyl (E)-2-[(S)-(4-methylphenyl)sulfinyl]but-2-enedioate
CID 11142885
[4-(Benzenesulfonyl)-3-methyl-1-phenyldecan-3-yl] benzoate
CID 101692196
[4-(Benzenesulfonyl)-1-phenyldecan-3-yl] benzoate
CID 101692197
[2-(Benzenesulfonyl)-1,2-diphenylethyl] acetate
CID 13265384
Phenyl 2-O-Acetyl-3,4,6-tri-O-benzyl-1-thio-b-D-galactopyranoside
CID 14444925
[(2R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] acetate
CID 135019601
Benzyl 2-(benzenesulfonylmethyl)prop-2-enoate
CID 138971099
[2-(Benzenesulfonyl)-1,4-diphenylbutyl] acetate
CID 10431594
[2-(Benzenesulfonyl)-1-phenylprop-2-enyl] acetate
CID 10829195
benzyl (2S)-6-[(2S,3S,5S)-5-(benzenesulfonyl)-3-methyloxolan-2-yl]-2-methylhexanoate
CID 11362788

Frequently Asked Questions

What is the IUPAC name of ethyl (E,5S,7R,8S)-9-(benzenesulfonyl)-8-methyl-7-phenylmethoxy-5-(2-phenylmethoxyethyl)non-2-enoate?
The IUPAC name of ethyl (E,5S,7R,8S)-9-(benzenesulfonyl)-8-methyl-7-phenylmethoxy-5-(2-phenylmethoxyethyl)non-2-enoate (CID 11050122) is ethyl (E,5S,7R,8S)-9-(benzenesulfonyl)-8-methyl-7-phenylmethoxy-5-(2-phenylmethoxyethyl)non-2-enoate.
What is the SMILES notation for ethyl (E,5S,7R,8S)-9-(benzenesulfonyl)-8-methyl-7-phenylmethoxy-5-(2-phenylmethoxyethyl)non-2-enoate?
The canonical SMILES for ethyl (E,5S,7R,8S)-9-(benzenesulfonyl)-8-methyl-7-phenylmethoxy-5-(2-phenylmethoxyethyl)non-2-enoate is CCOC(=O)/C=C/C[C@@H](CCOCc1ccccc1)C[C@@H](OCc1ccccc1)[C@H](C)CS(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl (E,5S,7R,8S)-9-(benzenesulfonyl)-8-methyl-7-phenylmethoxy-5-(2-phenylmethoxyethyl)non-2-enoate?
The InChIKey is FWNCGGRUPZDQLE-BOXPDUPXSA-N. The full InChI is InChI=1S/C34H42O6S/c1-3-39-34(35)21-13-18-29(22-23-38-25-30-14-7-4-8-15-30)24-33(40-26-31-16-9-5-10-17-31)28(2)27-41(36,37)32-19-11-6-12-20-32/h4-17,19-21,28-29,33H,3,18,22-27H2,1-2H3/b21-13+/t28-,29+,33-/m1/s1.
What are the key properties of ethyl (E,5S,7R,8S)-9-(benzenesulfonyl)-8-methyl-7-phenylmethoxy-5-(2-phenylmethoxyethyl)non-2-enoate?
ethyl (E,5S,7R,8S)-9-(benzenesulfonyl)-8-methyl-7-phenylmethoxy-5-(2-phenylmethoxyethyl)non-2-enoate has a molecular weight of 578.77 g/mol, XLogP of 6.80, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,5S,7R,8S)-9-(benzenesulfonyl)-8-methyl-7-phenylmethoxy-5-(2-phenylmethoxyethyl)non-2-enoate is sourced from PubChem (CID 11050122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).