[(3S,5R,8R,9R)-9-hydroxy-3,5,8-tris(methoxymethoxy)dodec-11-enyl] 2,2-dimethylpropanoate

C23H44O9 — CID 11442654

IUPAC[(3S,5R,8R,9R)-9-hydroxy-3,5,8-tris(methoxymethoxy)dodec-11-enyl] 2,2-dimethylpropanoate
SMILESC=CC[C@@H](O)[C@@H](CC[C@H](C[C@H](CCOC(=O)C(C)(C)C)OCOC)OCOC)OCOC
InChIInChI=1S/C23H44O9/c1-8-9-20(24)21(32-17-28-7)11-10-18(30-15-26-5)14-19(31-16-27-6)12-13-29-22(25)23(2,3)4/h8,18-21,24H,1,9-17H2,2-7H3/t18-,19+,20-,21-/m1/s1
InChIKeyBMTRCUNGSMYBCN-PLACYPQZSA-N
MW464.60 g/mol
LogP3.04
Rot. Bonds20

About [(3S,5R,8R,9R)-9-hydroxy-3,5,8-tris(methoxymethoxy)dodec-11-enyl] 2,2-dimethylpropanoate

[(3S,5R,8R,9R)-9-hydroxy-3,5,8-tris(methoxymethoxy)dodec-11-enyl] 2,2-dimethylpropanoate (PubChem CID 11442654) has the molecular formula C23H44O9 and a molecular weight of 464.60 g/mol. Its IUPAC name is [(3S,5R,8R,9R)-9-hydroxy-3,5,8-tris(methoxymethoxy)dodec-11-enyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3S,5R,8R,9R)-9-hydroxy-3,5,8-tris(methoxymethoxy)dodec-11-enyl] 2,2-dimethylpropanoate
PubChem CID11442654
Molecular FormulaC23H44O9
Molecular Weight464.60 g/mol
Exact Mass464.30
IUPAC Name[(3S,5R,8R,9R)-9-hydroxy-3,5,8-tris(methoxymethoxy)dodec-11-enyl] 2,2-dimethylpropanoate
SMILESC=CC[C@@H](O)[C@@H](CC[C@H](C[C@H](CCOC(=O)C(C)(C)C)OCOC)OCOC)OCOC
InChIInChI=1S/C23H44O9/c1-8-9-20(24)21(32-17-28-7)11-10-18(30-15-26-5)14-19(31-16-27-6)12-13-29-22(25)23(2,3)4/h8,18-21,24H,1,9-17H2,2-7H3/t18-,19+,20-,21-/m1/s1
InChIKeyBMTRCUNGSMYBCN-PLACYPQZSA-N
XLogP3.04
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.60
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,5R,8R,9R)-9-hydroxy-3,5,8-tris(methoxymethoxy)dodec-11-enyl] 2,2-dimethylpropanoate?
The IUPAC name of [(3S,5R,8R,9R)-9-hydroxy-3,5,8-tris(methoxymethoxy)dodec-11-enyl] 2,2-dimethylpropanoate (CID 11442654) is [(3S,5R,8R,9R)-9-hydroxy-3,5,8-tris(methoxymethoxy)dodec-11-enyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3S,5R,8R,9R)-9-hydroxy-3,5,8-tris(methoxymethoxy)dodec-11-enyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(3S,5R,8R,9R)-9-hydroxy-3,5,8-tris(methoxymethoxy)dodec-11-enyl] 2,2-dimethylpropanoate is C=CC[C@@H](O)[C@@H](CC[C@H](C[C@H](CCOC(=O)C(C)(C)C)OCOC)OCOC)OCOC.
What is the InChIKey of [(3S,5R,8R,9R)-9-hydroxy-3,5,8-tris(methoxymethoxy)dodec-11-enyl] 2,2-dimethylpropanoate?
The InChIKey is BMTRCUNGSMYBCN-PLACYPQZSA-N. The full InChI is InChI=1S/C23H44O9/c1-8-9-20(24)21(32-17-28-7)11-10-18(30-15-26-5)14-19(31-16-27-6)12-13-29-22(25)23(2,3)4/h8,18-21,24H,1,9-17H2,2-7H3/t18-,19+,20-,21-/m1/s1.
What are the key properties of [(3S,5R,8R,9R)-9-hydroxy-3,5,8-tris(methoxymethoxy)dodec-11-enyl] 2,2-dimethylpropanoate?
[(3S,5R,8R,9R)-9-hydroxy-3,5,8-tris(methoxymethoxy)dodec-11-enyl] 2,2-dimethylpropanoate has a molecular weight of 464.60 g/mol, XLogP of 3.04, 20 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,8R,9R)-9-hydroxy-3,5,8-tris(methoxymethoxy)dodec-11-enyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11442654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).