[(2S)-9-[(5S)-5-[(1R,4R)-1,4-diacetyloxy-4-[(2R,5R)-5-[(1R)-1-acetyloxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]-1-[(2R)-2-methyl-5-oxo-2H-furan-4-yl]nonan-2-yl] acetate

C45H74O12 — CID 44567087

IUPAC[(2S)-9-[(5S)-5-[(1R,4R)-1,4-diacetyloxy-4-[(2R,5R)-5-[(1R)-1-acetyloxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]-1-[(2R)-2-methyl-5-oxo-2H-furan-4-yl]nonan-2-yl] acetate
SMILESCCCCCCCCCC[C@@H](OC(C)=O)[C@H]1CC[C@H]([C@@H](CC[C@@H](OC(C)=O)[C@@H]2CCC(CCCCCCC[C@@H](CC3=C[C@@H](C)OC3=O)OC(C)=O)O2)OC(C)=O)O1
InChIInChI=1S/C45H74O12/c1-7-8-9-10-11-12-16-19-22-39(53-33(4)47)43-27-28-44(57-43)41(55-35(6)49)26-25-40(54-34(5)48)42-24-23-37(56-42)20-17-14-13-15-18-21-38(52-32(3)46)30-36-29-31(2)51-45(36)50/h29,31,37-44H,7-28,30H2,1-6H3/t31-,37?,38+,39-,40-,41-,42+,43-,44-/m1/s1
InChIKeyYZDVXRDYULJWOV-GIYZRIORSA-N
MW807.07 g/mol
LogP9.11
Rot. Bonds29

About [(2S)-9-[(5S)-5-[(1R,4R)-1,4-diacetyloxy-4-[(2R,5R)-5-[(1R)-1-acetyloxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]-1-[(2R)-2-methyl-5-oxo-2H-furan-4-yl]nonan-2-yl] acetate

[(2S)-9-[(5S)-5-[(1R,4R)-1,4-diacetyloxy-4-[(2R,5R)-5-[(1R)-1-acetyloxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]-1-[(2R)-2-methyl-5-oxo-2H-furan-4-yl]nonan-2-yl] acetate (PubChem CID 44567087) has the molecular formula C45H74O12 and a molecular weight of 807.07 g/mol. Its IUPAC name is [(2S)-9-[(5S)-5-[(1R,4R)-1,4-diacetyloxy-4-[(2R,5R)-5-[(1R)-1-acetyloxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]-1-[(2R)-2-methyl-5-oxo-2H-furan-4-yl]nonan-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-9-[(5S)-5-[(1R,4R)-1,4-diacetyloxy-4-[(2R,5R)-5-[(1R)-1-acetyloxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]-1-[(2R)-2-methyl-5-oxo-2H-furan-4-yl]nonan-2-yl] acetate
PubChem CID44567087
Molecular FormulaC45H74O12
Molecular Weight807.07 g/mol
Exact Mass806.52
IUPAC Name[(2S)-9-[(5S)-5-[(1R,4R)-1,4-diacetyloxy-4-[(2R,5R)-5-[(1R)-1-acetyloxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]-1-[(2R)-2-methyl-5-oxo-2H-furan-4-yl]nonan-2-yl] acetate
SMILESCCCCCCCCCC[C@@H](OC(C)=O)[C@H]1CC[C@H]([C@@H](CC[C@@H](OC(C)=O)[C@@H]2CCC(CCCCCCC[C@@H](CC3=C[C@@H](C)OC3=O)OC(C)=O)O2)OC(C)=O)O1
InChIInChI=1S/C45H74O12/c1-7-8-9-10-11-12-16-19-22-39(53-33(4)47)43-27-28-44(57-43)41(55-35(6)49)26-25-40(54-34(5)48)42-24-23-37(56-42)20-17-14-13-15-18-21-38(52-32(3)46)30-36-29-31(2)51-45(36)50/h29,31,37-44H,7-28,30H2,1-6H3/t31-,37?,38+,39-,40-,41-,42+,43-,44-/m1/s1
InChIKeyYZDVXRDYULJWOV-GIYZRIORSA-N
XLogP9.11
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds29
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500807.07
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2S)-9-[(5S)-5-[(1R,4R)-1,4-diacetyloxy-4-[(2R,5R)-5-[(1R)-1-acetyloxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]-1-[(2R)-2-methyl-5-oxo-2H-furan-4-yl]nonan-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-9-[(5S)-5-[(1R,4R)-1,4-diacetyloxy-4-[(2R,5R)-5-[(1R)-1-acetyloxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]-1-[(2R)-2-methyl-5-oxo-2H-furan-4-yl]nonan-2-yl] acetate?
The IUPAC name of [(2S)-9-[(5S)-5-[(1R,4R)-1,4-diacetyloxy-4-[(2R,5R)-5-[(1R)-1-acetyloxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]-1-[(2R)-2-methyl-5-oxo-2H-furan-4-yl]nonan-2-yl] acetate (CID 44567087) is [(2S)-9-[(5S)-5-[(1R,4R)-1,4-diacetyloxy-4-[(2R,5R)-5-[(1R)-1-acetyloxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]-1-[(2R)-2-methyl-5-oxo-2H-furan-4-yl]nonan-2-yl] acetate.
What is the SMILES notation for [(2S)-9-[(5S)-5-[(1R,4R)-1,4-diacetyloxy-4-[(2R,5R)-5-[(1R)-1-acetyloxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]-1-[(2R)-2-methyl-5-oxo-2H-furan-4-yl]nonan-2-yl] acetate?
The canonical SMILES for [(2S)-9-[(5S)-5-[(1R,4R)-1,4-diacetyloxy-4-[(2R,5R)-5-[(1R)-1-acetyloxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]-1-[(2R)-2-methyl-5-oxo-2H-furan-4-yl]nonan-2-yl] acetate is CCCCCCCCCC[C@@H](OC(C)=O)[C@H]1CC[C@H]([C@@H](CC[C@@H](OC(C)=O)[C@@H]2CCC(CCCCCCC[C@@H](CC3=C[C@@H](C)OC3=O)OC(C)=O)O2)OC(C)=O)O1.
What is the InChIKey of [(2S)-9-[(5S)-5-[(1R,4R)-1,4-diacetyloxy-4-[(2R,5R)-5-[(1R)-1-acetyloxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]-1-[(2R)-2-methyl-5-oxo-2H-furan-4-yl]nonan-2-yl] acetate?
The InChIKey is YZDVXRDYULJWOV-GIYZRIORSA-N. The full InChI is InChI=1S/C45H74O12/c1-7-8-9-10-11-12-16-19-22-39(53-33(4)47)43-27-28-44(57-43)41(55-35(6)49)26-25-40(54-34(5)48)42-24-23-37(56-42)20-17-14-13-15-18-21-38(52-32(3)46)30-36-29-31(2)51-45(36)50/h29,31,37-44H,7-28,30H2,1-6H3/t31-,37?,38+,39-,40-,41-,42+,43-,44-/m1/s1.
What are the key properties of [(2S)-9-[(5S)-5-[(1R,4R)-1,4-diacetyloxy-4-[(2R,5R)-5-[(1R)-1-acetyloxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]-1-[(2R)-2-methyl-5-oxo-2H-furan-4-yl]nonan-2-yl] acetate?
[(2S)-9-[(5S)-5-[(1R,4R)-1,4-diacetyloxy-4-[(2R,5R)-5-[(1R)-1-acetyloxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]-1-[(2R)-2-methyl-5-oxo-2H-furan-4-yl]nonan-2-yl] acetate has a molecular weight of 807.07 g/mol, XLogP of 9.11, 29 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-9-[(5S)-5-[(1R,4R)-1,4-diacetyloxy-4-[(2R,5R)-5-[(1R)-1-acetyloxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]-1-[(2R)-2-methyl-5-oxo-2H-furan-4-yl]nonan-2-yl] acetate is sourced from PubChem (CID 44567087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).