[(E,4S)-4-[1-(benzenesulfonyl)-2-oxononan-3-yl]oxy-6-phenylmethoxyhex-2-enyl] ethyl carbonate

C31H42O8S — CID 10962869

IUPAC[(E,4S)-4-[1-(benzenesulfonyl)-2-oxononan-3-yl]oxy-6-phenylmethoxyhex-2-enyl] ethyl carbonate
SMILESCCCCCCC(O[C@H](/C=C/COC(=O)OCC)CCOCc1ccccc1)C(=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C31H42O8S/c1-3-5-6-13-20-30(29(32)25-40(34,35)28-18-11-8-12-19-28)39-27(17-14-22-38-31(33)37-4-2)21-23-36-24-26-15-9-7-10-16-26/h7-12,14-19,27,30H,3-6,13,20-25H2,1-2H3/b17-14+/t27-,30?/m1/s1
InChIKeyLLTSFQBIGVELHG-YYXVAJJASA-N
MW574.74 g/mol
LogP6.09
Rot. Bonds20

About [(E,4S)-4-[1-(benzenesulfonyl)-2-oxononan-3-yl]oxy-6-phenylmethoxyhex-2-enyl] ethyl carbonate

[(E,4S)-4-[1-(benzenesulfonyl)-2-oxononan-3-yl]oxy-6-phenylmethoxyhex-2-enyl] ethyl carbonate (PubChem CID 10962869) has the molecular formula C31H42O8S and a molecular weight of 574.74 g/mol. Its IUPAC name is [(E,4S)-4-[1-(benzenesulfonyl)-2-oxononan-3-yl]oxy-6-phenylmethoxyhex-2-enyl] ethyl carbonate.

Molecular Properties

Compound Name[(E,4S)-4-[1-(benzenesulfonyl)-2-oxononan-3-yl]oxy-6-phenylmethoxyhex-2-enyl] ethyl carbonate
PubChem CID10962869
Molecular FormulaC31H42O8S
Molecular Weight574.74 g/mol
Exact Mass574.26
IUPAC Name[(E,4S)-4-[1-(benzenesulfonyl)-2-oxononan-3-yl]oxy-6-phenylmethoxyhex-2-enyl] ethyl carbonate
SMILESCCCCCCC(O[C@H](/C=C/COC(=O)OCC)CCOCc1ccccc1)C(=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C31H42O8S/c1-3-5-6-13-20-30(29(32)25-40(34,35)28-18-11-8-12-19-28)39-27(17-14-22-38-31(33)37-4-2)21-23-36-24-26-15-9-7-10-16-26/h7-12,14-19,27,30H,3-6,13,20-25H2,1-2H3/b17-14+/t27-,30?/m1/s1
InChIKeyLLTSFQBIGVELHG-YYXVAJJASA-N
XLogP6.09
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.74
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(E,4S)-4-[1-(benzenesulfonyl)-2-oxononan-3-yl]oxy-6-phenylmethoxyhex-2-enyl] ethyl carbonate with MolForge

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Related Compounds

(2S)-2-[(Z)-3-phenylmethoxyprop-1-enyl]heptanoic acid
CID 101175569
ethyl 2-hydroxy-6-phenylmethoxyhexanoate
CID 141379360
ethyl 2-phenoxydecanoate
CID 101000092
(3R,4S)-3-amino-1-phenylmethoxyoctadecan-4-ol
CID 101228640
(3S,4S)-3-amino-1-phenylmethoxyoctadecan-4-ol
CID 101228641
ethyl 3-oxo-4-phenylmethoxy-2-(2-phenylmethoxyethyl)butanoate
CID 146186329
2-(benzenesulfonyl)ethyl 2-pentyloctanoate
CID 166789192
[2-(octanoyloxymethyl)-7-phenylmethoxyheptyl] octanoate
CID 118165534
benzyl 2-hydroxydecanoate
CID 139390218
(2R)-2-phenylmethoxyoctadecanoic acid
CID 102498485
undec-4-enoxymethylbenzene
CID 158781580
1-(benzenesulfonyl)-6-phenylmethoxyhexan-2-one
CID 11847395

Frequently Asked Questions

What is the IUPAC name of [(E,4S)-4-[1-(benzenesulfonyl)-2-oxononan-3-yl]oxy-6-phenylmethoxyhex-2-enyl] ethyl carbonate?
The IUPAC name of [(E,4S)-4-[1-(benzenesulfonyl)-2-oxononan-3-yl]oxy-6-phenylmethoxyhex-2-enyl] ethyl carbonate (CID 10962869) is [(E,4S)-4-[1-(benzenesulfonyl)-2-oxononan-3-yl]oxy-6-phenylmethoxyhex-2-enyl] ethyl carbonate.
What is the SMILES notation for [(E,4S)-4-[1-(benzenesulfonyl)-2-oxononan-3-yl]oxy-6-phenylmethoxyhex-2-enyl] ethyl carbonate?
The canonical SMILES for [(E,4S)-4-[1-(benzenesulfonyl)-2-oxononan-3-yl]oxy-6-phenylmethoxyhex-2-enyl] ethyl carbonate is CCCCCCC(O[C@H](/C=C/COC(=O)OCC)CCOCc1ccccc1)C(=O)CS(=O)(=O)c1ccccc1.
What is the InChIKey of [(E,4S)-4-[1-(benzenesulfonyl)-2-oxononan-3-yl]oxy-6-phenylmethoxyhex-2-enyl] ethyl carbonate?
The InChIKey is LLTSFQBIGVELHG-YYXVAJJASA-N. The full InChI is InChI=1S/C31H42O8S/c1-3-5-6-13-20-30(29(32)25-40(34,35)28-18-11-8-12-19-28)39-27(17-14-22-38-31(33)37-4-2)21-23-36-24-26-15-9-7-10-16-26/h7-12,14-19,27,30H,3-6,13,20-25H2,1-2H3/b17-14+/t27-,30?/m1/s1.
What are the key properties of [(E,4S)-4-[1-(benzenesulfonyl)-2-oxononan-3-yl]oxy-6-phenylmethoxyhex-2-enyl] ethyl carbonate?
[(E,4S)-4-[1-(benzenesulfonyl)-2-oxononan-3-yl]oxy-6-phenylmethoxyhex-2-enyl] ethyl carbonate has a molecular weight of 574.74 g/mol, XLogP of 6.09, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,4S)-4-[1-(benzenesulfonyl)-2-oxononan-3-yl]oxy-6-phenylmethoxyhex-2-enyl] ethyl carbonate is sourced from PubChem (CID 10962869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).