methyl (E,4R)-4-[2-(benzenesulfonyl)propanoyloxy]-3-methyldec-2-enoate

C21H30O6S — CID 10047188

IUPACmethyl (E,4R)-4-[2-(benzenesulfonyl)propanoyloxy]-3-methyldec-2-enoate
SMILESCCCCCC[C@@H](OC(=O)C(C)S(=O)(=O)c1ccccc1)/C(C)=C/C(=O)OC
InChIInChI=1S/C21H30O6S/c1-5-6-7-11-14-19(16(2)15-20(22)26-4)27-21(23)17(3)28(24,25)18-12-9-8-10-13-18/h8-10,12-13,15,17,19H,5-7,11,14H2,1-4H3/b16-15+/t17?,19-/m1/s1
InChIKeyYJYBICAWTUQNST-IDFHPUGKSA-N
MW410.53 g/mol
LogP3.85
Rot. Bonds11

About methyl (E,4R)-4-[2-(benzenesulfonyl)propanoyloxy]-3-methyldec-2-enoate

methyl (E,4R)-4-[2-(benzenesulfonyl)propanoyloxy]-3-methyldec-2-enoate (PubChem CID 10047188) has the molecular formula C21H30O6S and a molecular weight of 410.53 g/mol. Its IUPAC name is methyl (E,4R)-4-[2-(benzenesulfonyl)propanoyloxy]-3-methyldec-2-enoate.

Molecular Properties

Compound Namemethyl (E,4R)-4-[2-(benzenesulfonyl)propanoyloxy]-3-methyldec-2-enoate
PubChem CID10047188
Molecular FormulaC21H30O6S
Molecular Weight410.53 g/mol
Exact Mass410.18
IUPAC Namemethyl (E,4R)-4-[2-(benzenesulfonyl)propanoyloxy]-3-methyldec-2-enoate
SMILESCCCCCC[C@@H](OC(=O)C(C)S(=O)(=O)c1ccccc1)/C(C)=C/C(=O)OC
InChIInChI=1S/C21H30O6S/c1-5-6-7-11-14-19(16(2)15-20(22)26-4)27-21(23)17(3)28(24,25)18-12-9-8-10-13-18/h8-10,12-13,15,17,19H,5-7,11,14H2,1-4H3/b16-15+/t17?,19-/m1/s1
InChIKeyYJYBICAWTUQNST-IDFHPUGKSA-N
XLogP3.85
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.53
LogP ≤ 53.85
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E,4R)-4-[2-(benzenesulfonyl)propanoyloxy]-3-methyldec-2-enoate?
The IUPAC name of methyl (E,4R)-4-[2-(benzenesulfonyl)propanoyloxy]-3-methyldec-2-enoate (CID 10047188) is methyl (E,4R)-4-[2-(benzenesulfonyl)propanoyloxy]-3-methyldec-2-enoate.
What is the SMILES notation for methyl (E,4R)-4-[2-(benzenesulfonyl)propanoyloxy]-3-methyldec-2-enoate?
The canonical SMILES for methyl (E,4R)-4-[2-(benzenesulfonyl)propanoyloxy]-3-methyldec-2-enoate is CCCCCC[C@@H](OC(=O)C(C)S(=O)(=O)c1ccccc1)/C(C)=C/C(=O)OC.
What is the InChIKey of methyl (E,4R)-4-[2-(benzenesulfonyl)propanoyloxy]-3-methyldec-2-enoate?
The InChIKey is YJYBICAWTUQNST-IDFHPUGKSA-N. The full InChI is InChI=1S/C21H30O6S/c1-5-6-7-11-14-19(16(2)15-20(22)26-4)27-21(23)17(3)28(24,25)18-12-9-8-10-13-18/h8-10,12-13,15,17,19H,5-7,11,14H2,1-4H3/b16-15+/t17?,19-/m1/s1.
What are the key properties of methyl (E,4R)-4-[2-(benzenesulfonyl)propanoyloxy]-3-methyldec-2-enoate?
methyl (E,4R)-4-[2-(benzenesulfonyl)propanoyloxy]-3-methyldec-2-enoate has a molecular weight of 410.53 g/mol, XLogP of 3.85, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4R)-4-[2-(benzenesulfonyl)propanoyloxy]-3-methyldec-2-enoate is sourced from PubChem (CID 10047188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).