[(1R)-1-[(2S,5S)-5-[(2S,5S)-5-[(1R,2R)-1,2-diacetyloxyundecyl]oxolan-2-yl]oxolan-2-yl]-13-(2-methyl-5-oxo-2H-furan-4-yl)tridecyl] acetate

C43H72O10 — CID 44567081

IUPAC[(1R)-1-[(2S,5S)-5-[(2S,5S)-5-[(1R,2R)-1,2-diacetyloxyundecyl]oxolan-2-yl]oxolan-2-yl]-13-(2-methyl-5-oxo-2H-furan-4-yl)tridecyl] acetate
SMILESCCCCCCCCC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1CC[C@@H]([C@@H]2CC[C@@H]([C@@H](CCCCCCCCCCCCC3=CC(C)OC3=O)OC(C)=O)O2)O1
InChIInChI=1S/C43H72O10/c1-6-7-8-9-14-19-22-25-40(50-33(4)45)42(51-34(5)46)41-29-28-39(53-41)38-27-26-37(52-38)36(49-32(3)44)24-21-18-16-13-11-10-12-15-17-20-23-35-30-31(2)48-43(35)47/h30-31,36-42H,6-29H2,1-5H3/t31?,36-,37+,38+,39+,40-,41+,42+/m1/s1
InChIKeyWZRIKUPKOAYTJN-LUEAHUKASA-N
MW749.04 g/mol
LogP9.57
Rot. Bonds28

About [(1R)-1-[(2S,5S)-5-[(2S,5S)-5-[(1R,2R)-1,2-diacetyloxyundecyl]oxolan-2-yl]oxolan-2-yl]-13-(2-methyl-5-oxo-2H-furan-4-yl)tridecyl] acetate

[(1R)-1-[(2S,5S)-5-[(2S,5S)-5-[(1R,2R)-1,2-diacetyloxyundecyl]oxolan-2-yl]oxolan-2-yl]-13-(2-methyl-5-oxo-2H-furan-4-yl)tridecyl] acetate (PubChem CID 44567081) has the molecular formula C43H72O10 and a molecular weight of 749.04 g/mol. Its IUPAC name is [(1R)-1-[(2S,5S)-5-[(2S,5S)-5-[(1R,2R)-1,2-diacetyloxyundecyl]oxolan-2-yl]oxolan-2-yl]-13-(2-methyl-5-oxo-2H-furan-4-yl)tridecyl] acetate.

Molecular Properties

Compound Name[(1R)-1-[(2S,5S)-5-[(2S,5S)-5-[(1R,2R)-1,2-diacetyloxyundecyl]oxolan-2-yl]oxolan-2-yl]-13-(2-methyl-5-oxo-2H-furan-4-yl)tridecyl] acetate
PubChem CID44567081
Molecular FormulaC43H72O10
Molecular Weight749.04 g/mol
Exact Mass748.51
IUPAC Name[(1R)-1-[(2S,5S)-5-[(2S,5S)-5-[(1R,2R)-1,2-diacetyloxyundecyl]oxolan-2-yl]oxolan-2-yl]-13-(2-methyl-5-oxo-2H-furan-4-yl)tridecyl] acetate
SMILESCCCCCCCCC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1CC[C@@H]([C@@H]2CC[C@@H]([C@@H](CCCCCCCCCCCCC3=CC(C)OC3=O)OC(C)=O)O2)O1
InChIInChI=1S/C43H72O10/c1-6-7-8-9-14-19-22-25-40(50-33(4)45)42(51-34(5)46)41-29-28-39(53-41)38-27-26-37(52-38)36(49-32(3)44)24-21-18-16-13-11-10-12-15-17-20-23-35-30-31(2)48-43(35)47/h30-31,36-42H,6-29H2,1-5H3/t31?,36-,37+,38+,39+,40-,41+,42+/m1/s1
InChIKeyWZRIKUPKOAYTJN-LUEAHUKASA-N
XLogP9.57
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.04
LogP ≤ 59.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(2S,5S)-5-[(2S,5S)-5-[(1R,2R)-1,2-diacetyloxyundecyl]oxolan-2-yl]oxolan-2-yl]-13-(2-methyl-5-oxo-2H-furan-4-yl)tridecyl] acetate?
The IUPAC name of [(1R)-1-[(2S,5S)-5-[(2S,5S)-5-[(1R,2R)-1,2-diacetyloxyundecyl]oxolan-2-yl]oxolan-2-yl]-13-(2-methyl-5-oxo-2H-furan-4-yl)tridecyl] acetate (CID 44567081) is [(1R)-1-[(2S,5S)-5-[(2S,5S)-5-[(1R,2R)-1,2-diacetyloxyundecyl]oxolan-2-yl]oxolan-2-yl]-13-(2-methyl-5-oxo-2H-furan-4-yl)tridecyl] acetate.
What is the SMILES notation for [(1R)-1-[(2S,5S)-5-[(2S,5S)-5-[(1R,2R)-1,2-diacetyloxyundecyl]oxolan-2-yl]oxolan-2-yl]-13-(2-methyl-5-oxo-2H-furan-4-yl)tridecyl] acetate?
The canonical SMILES for [(1R)-1-[(2S,5S)-5-[(2S,5S)-5-[(1R,2R)-1,2-diacetyloxyundecyl]oxolan-2-yl]oxolan-2-yl]-13-(2-methyl-5-oxo-2H-furan-4-yl)tridecyl] acetate is CCCCCCCCC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1CC[C@@H]([C@@H]2CC[C@@H]([C@@H](CCCCCCCCCCCCC3=CC(C)OC3=O)OC(C)=O)O2)O1.
What is the InChIKey of [(1R)-1-[(2S,5S)-5-[(2S,5S)-5-[(1R,2R)-1,2-diacetyloxyundecyl]oxolan-2-yl]oxolan-2-yl]-13-(2-methyl-5-oxo-2H-furan-4-yl)tridecyl] acetate?
The InChIKey is WZRIKUPKOAYTJN-LUEAHUKASA-N. The full InChI is InChI=1S/C43H72O10/c1-6-7-8-9-14-19-22-25-40(50-33(4)45)42(51-34(5)46)41-29-28-39(53-41)38-27-26-37(52-38)36(49-32(3)44)24-21-18-16-13-11-10-12-15-17-20-23-35-30-31(2)48-43(35)47/h30-31,36-42H,6-29H2,1-5H3/t31?,36-,37+,38+,39+,40-,41+,42+/m1/s1.
What are the key properties of [(1R)-1-[(2S,5S)-5-[(2S,5S)-5-[(1R,2R)-1,2-diacetyloxyundecyl]oxolan-2-yl]oxolan-2-yl]-13-(2-methyl-5-oxo-2H-furan-4-yl)tridecyl] acetate?
[(1R)-1-[(2S,5S)-5-[(2S,5S)-5-[(1R,2R)-1,2-diacetyloxyundecyl]oxolan-2-yl]oxolan-2-yl]-13-(2-methyl-5-oxo-2H-furan-4-yl)tridecyl] acetate has a molecular weight of 749.04 g/mol, XLogP of 9.57, 28 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(2S,5S)-5-[(2S,5S)-5-[(1R,2R)-1,2-diacetyloxyundecyl]oxolan-2-yl]oxolan-2-yl]-13-(2-methyl-5-oxo-2H-furan-4-yl)tridecyl] acetate is sourced from PubChem (CID 44567081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).