3-[(2S,5S)-4-methylidene-5-[(3R,5R)-5-methyl-3-methylsulfonyloxy-6-(trifluoromethylsulfonyloxy)hept-6-enyl]oxolan-2-yl]propyl 2,2-dimethylpropanoate

C23H37F3O9S2 — CID 58991067

IUPAC3-[(2S,5S)-4-methylidene-5-[(3R,5R)-5-methyl-3-methylsulfonyloxy-6-(trifluoromethylsulfonyloxy)hept-6-enyl]oxolan-2-yl]propyl 2,2-dimethylpropanoate
SMILESC=C(OS(=O)(=O)C(F)(F)F)[C@H](C)C[C@@H](CC[C@@H]1O[C@@H](CCCOC(=O)C(C)(C)C)CC1=C)OS(C)(=O)=O
InChIInChI=1S/C23H37F3O9S2/c1-15(17(3)34-37(30,31)23(24,25)26)13-19(35-36(7,28)29)10-11-20-16(2)14-18(33-20)9-8-12-32-21(27)22(4,5)6/h15,18-20H,2-3,8-14H2,1,4-7H3/t15-,18+,19-,20+/m1/s1
InChIKeyMALAYUJHZQAWCZ-NMLACTOBSA-N
MW578.67 g/mol
LogP4.60
Rot. Bonds14

About 3-[(2S,5S)-4-methylidene-5-[(3R,5R)-5-methyl-3-methylsulfonyloxy-6-(trifluoromethylsulfonyloxy)hept-6-enyl]oxolan-2-yl]propyl 2,2-dimethylpropanoate

3-[(2S,5S)-4-methylidene-5-[(3R,5R)-5-methyl-3-methylsulfonyloxy-6-(trifluoromethylsulfonyloxy)hept-6-enyl]oxolan-2-yl]propyl 2,2-dimethylpropanoate (PubChem CID 58991067) has the molecular formula C23H37F3O9S2 and a molecular weight of 578.67 g/mol. Its IUPAC name is 3-[(2S,5S)-4-methylidene-5-[(3R,5R)-5-methyl-3-methylsulfonyloxy-6-(trifluoromethylsulfonyloxy)hept-6-enyl]oxolan-2-yl]propyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name3-[(2S,5S)-4-methylidene-5-[(3R,5R)-5-methyl-3-methylsulfonyloxy-6-(trifluoromethylsulfonyloxy)hept-6-enyl]oxolan-2-yl]propyl 2,2-dimethylpropanoate
PubChem CID58991067
Molecular FormulaC23H37F3O9S2
Molecular Weight578.67 g/mol
Exact Mass578.18
IUPAC Name3-[(2S,5S)-4-methylidene-5-[(3R,5R)-5-methyl-3-methylsulfonyloxy-6-(trifluoromethylsulfonyloxy)hept-6-enyl]oxolan-2-yl]propyl 2,2-dimethylpropanoate
SMILESC=C(OS(=O)(=O)C(F)(F)F)[C@H](C)C[C@@H](CC[C@@H]1O[C@@H](CCCOC(=O)C(C)(C)C)CC1=C)OS(C)(=O)=O
InChIInChI=1S/C23H37F3O9S2/c1-15(17(3)34-37(30,31)23(24,25)26)13-19(35-36(7,28)29)10-11-20-16(2)14-18(33-20)9-8-12-32-21(27)22(4,5)6/h15,18-20H,2-3,8-14H2,1,4-7H3/t15-,18+,19-,20+/m1/s1
InChIKeyMALAYUJHZQAWCZ-NMLACTOBSA-N
XLogP4.60
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.67
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5S)-4-methylidene-5-[(3R,5R)-5-methyl-3-methylsulfonyloxy-6-(trifluoromethylsulfonyloxy)hept-6-enyl]oxolan-2-yl]propyl 2,2-dimethylpropanoate?
The IUPAC name of 3-[(2S,5S)-4-methylidene-5-[(3R,5R)-5-methyl-3-methylsulfonyloxy-6-(trifluoromethylsulfonyloxy)hept-6-enyl]oxolan-2-yl]propyl 2,2-dimethylpropanoate (CID 58991067) is 3-[(2S,5S)-4-methylidene-5-[(3R,5R)-5-methyl-3-methylsulfonyloxy-6-(trifluoromethylsulfonyloxy)hept-6-enyl]oxolan-2-yl]propyl 2,2-dimethylpropanoate.
What is the SMILES notation for 3-[(2S,5S)-4-methylidene-5-[(3R,5R)-5-methyl-3-methylsulfonyloxy-6-(trifluoromethylsulfonyloxy)hept-6-enyl]oxolan-2-yl]propyl 2,2-dimethylpropanoate?
The canonical SMILES for 3-[(2S,5S)-4-methylidene-5-[(3R,5R)-5-methyl-3-methylsulfonyloxy-6-(trifluoromethylsulfonyloxy)hept-6-enyl]oxolan-2-yl]propyl 2,2-dimethylpropanoate is C=C(OS(=O)(=O)C(F)(F)F)[C@H](C)C[C@@H](CC[C@@H]1O[C@@H](CCCOC(=O)C(C)(C)C)CC1=C)OS(C)(=O)=O.
What is the InChIKey of 3-[(2S,5S)-4-methylidene-5-[(3R,5R)-5-methyl-3-methylsulfonyloxy-6-(trifluoromethylsulfonyloxy)hept-6-enyl]oxolan-2-yl]propyl 2,2-dimethylpropanoate?
The InChIKey is MALAYUJHZQAWCZ-NMLACTOBSA-N. The full InChI is InChI=1S/C23H37F3O9S2/c1-15(17(3)34-37(30,31)23(24,25)26)13-19(35-36(7,28)29)10-11-20-16(2)14-18(33-20)9-8-12-32-21(27)22(4,5)6/h15,18-20H,2-3,8-14H2,1,4-7H3/t15-,18+,19-,20+/m1/s1.
What are the key properties of 3-[(2S,5S)-4-methylidene-5-[(3R,5R)-5-methyl-3-methylsulfonyloxy-6-(trifluoromethylsulfonyloxy)hept-6-enyl]oxolan-2-yl]propyl 2,2-dimethylpropanoate?
3-[(2S,5S)-4-methylidene-5-[(3R,5R)-5-methyl-3-methylsulfonyloxy-6-(trifluoromethylsulfonyloxy)hept-6-enyl]oxolan-2-yl]propyl 2,2-dimethylpropanoate has a molecular weight of 578.67 g/mol, XLogP of 4.60, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,5S)-4-methylidene-5-[(3R,5R)-5-methyl-3-methylsulfonyloxy-6-(trifluoromethylsulfonyloxy)hept-6-enyl]oxolan-2-yl]propyl 2,2-dimethylpropanoate is sourced from PubChem (CID 58991067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).