[(E,2R,6R)-2,6-dimethyl-8-phenylmethoxyoct-4-enyl] 4-methylbenzenesulfonate

C24H32O4S — CID 71733858

IUPAC[(E,2R,6R)-2,6-dimethyl-8-phenylmethoxyoct-4-enyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H](C)C/C=C/[C@H](C)CCOCc2ccccc2)cc1
InChIInChI=1S/C24H32O4S/c1-20(16-17-27-19-23-10-5-4-6-11-23)8-7-9-22(3)18-28-29(25,26)24-14-12-21(2)13-15-24/h4-8,10-15,20,22H,9,16-19H2,1-3H3/b8-7+/t20-,22+/m0/s1
InChIKeyMPWBXDCDHPNMRT-GYLJRODDSA-N
MW416.58 g/mol
LogP5.53
Rot. Bonds12

About [(E,2R,6R)-2,6-dimethyl-8-phenylmethoxyoct-4-enyl] 4-methylbenzenesulfonate

[(E,2R,6R)-2,6-dimethyl-8-phenylmethoxyoct-4-enyl] 4-methylbenzenesulfonate (PubChem CID 71733858) has the molecular formula C24H32O4S and a molecular weight of 416.58 g/mol. Its IUPAC name is [(E,2R,6R)-2,6-dimethyl-8-phenylmethoxyoct-4-enyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(E,2R,6R)-2,6-dimethyl-8-phenylmethoxyoct-4-enyl] 4-methylbenzenesulfonate
PubChem CID71733858
Molecular FormulaC24H32O4S
Molecular Weight416.58 g/mol
Exact Mass416.20
IUPAC Name[(E,2R,6R)-2,6-dimethyl-8-phenylmethoxyoct-4-enyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H](C)C/C=C/[C@H](C)CCOCc2ccccc2)cc1
InChIInChI=1S/C24H32O4S/c1-20(16-17-27-19-23-10-5-4-6-11-23)8-7-9-22(3)18-28-29(25,26)24-14-12-21(2)13-15-24/h4-8,10-15,20,22H,9,16-19H2,1-3H3/b8-7+/t20-,22+/m0/s1
InChIKeyMPWBXDCDHPNMRT-GYLJRODDSA-N
XLogP5.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.58
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(E,2R,6R)-2,6-dimethyl-8-phenylmethoxyoct-4-enyl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

(2-methyl-4-phenylmethoxybutyl) 4-nitrobenzenesulfonate
CID 138560276
[2-(hydroxymethyl)-7-phenylmethoxyheptyl] 4-methylbenzenesulfonate
CID 10645035
[(3S)-4-(4-methylphenyl)sulfonyloxy-3-phenylmethoxybutyl] 4-methylbenzenesulfonate
CID 15090137
[(2R,3S,4S)-4-methyl-3-phenylmethoxy-2-(phenylmethoxymethyl)hept-6-enyl] 4-methylbenzenesulfonate
CID 10874868
2-[(2S)-2-phenylmethoxypropoxy]ethyl 4-methylbenzenesulfonate
CID 165127866
[3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)butyl] 4-methylbenzenesulfonate
CID 90411478
[3-(hexadecoxymethyl)-4-phenylmethoxybutyl] 4-methylbenzenesulfonate
CID 19764317
ethyl 4-methylbenzenesulfonate;2-[2-(2-phenylmethoxyethoxy)ethoxy]ethanol
CID 146318742
[(3R,5R)-3-hydroxy-5-phenylmethoxyhexyl] 4-methylbenzenesulfonate
CID 11783781
[(2R)-3-[(2R)-1-chloro-3-phenylmethoxypropan-2-yl]oxy-2-hydroxypropyl] 4-methylbenzenesulfonate
CID 87551567
benzyl (2S)-2-amino-3-(4-methylphenyl)sulfonyloxypropanoate
CID 137363706
4-methyl-N-[(2S)-4-oxo-1-phenylmethoxybutan-2-yl]benzenesulfonamide
CID 135006308

Frequently Asked Questions

What is the IUPAC name of [(E,2R,6R)-2,6-dimethyl-8-phenylmethoxyoct-4-enyl] 4-methylbenzenesulfonate?
The IUPAC name of [(E,2R,6R)-2,6-dimethyl-8-phenylmethoxyoct-4-enyl] 4-methylbenzenesulfonate (CID 71733858) is [(E,2R,6R)-2,6-dimethyl-8-phenylmethoxyoct-4-enyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(E,2R,6R)-2,6-dimethyl-8-phenylmethoxyoct-4-enyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(E,2R,6R)-2,6-dimethyl-8-phenylmethoxyoct-4-enyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H](C)C/C=C/[C@H](C)CCOCc2ccccc2)cc1.
What is the InChIKey of [(E,2R,6R)-2,6-dimethyl-8-phenylmethoxyoct-4-enyl] 4-methylbenzenesulfonate?
The InChIKey is MPWBXDCDHPNMRT-GYLJRODDSA-N. The full InChI is InChI=1S/C24H32O4S/c1-20(16-17-27-19-23-10-5-4-6-11-23)8-7-9-22(3)18-28-29(25,26)24-14-12-21(2)13-15-24/h4-8,10-15,20,22H,9,16-19H2,1-3H3/b8-7+/t20-,22+/m0/s1.
What are the key properties of [(E,2R,6R)-2,6-dimethyl-8-phenylmethoxyoct-4-enyl] 4-methylbenzenesulfonate?
[(E,2R,6R)-2,6-dimethyl-8-phenylmethoxyoct-4-enyl] 4-methylbenzenesulfonate has a molecular weight of 416.58 g/mol, XLogP of 5.53, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2R,6R)-2,6-dimethyl-8-phenylmethoxyoct-4-enyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 71733858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).