[1-(2-methyl-5-oxo-2H-furan-4-yl)-7-[(2R,5S)-5-[(Z,1S,4R,5R)-1,4,5-triacetyloxyhenicos-8-enyl]oxolan-2-yl]heptan-2-yl] acetate

C45H74O11 — CID 44584692

IUPAC[1-(2-methyl-5-oxo-2H-furan-4-yl)-7-[(2R,5S)-5-[(Z,1S,4R,5R)-1,4,5-triacetyloxyhenicos-8-enyl]oxolan-2-yl]heptan-2-yl] acetate
SMILESCCCCCCCCCCCC/C=C\CC[C@@H](OC(C)=O)[C@@H](CC[C@H](OC(C)=O)[C@@H]1CC[C@@H](CCCCCC(CC2=CC(C)OC2=O)OC(C)=O)O1)OC(C)=O
InChIInChI=1S/C45H74O11/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-41(53-35(4)47)42(54-36(5)48)29-30-43(55-37(6)49)44-28-27-39(56-44)24-21-20-22-25-40(52-34(3)46)32-38-31-33(2)51-45(38)50/h18-19,31,33,39-44H,7-17,20-30,32H2,1-6H3/b19-18-/t33?,39-,40?,41-,42-,43+,44+/m1/s1
InChIKeyQIHLZTIMWBZXBH-UIWJOLEBSA-N
MW791.08 g/mol
LogP9.90
Rot. Bonds31

About [1-(2-methyl-5-oxo-2H-furan-4-yl)-7-[(2R,5S)-5-[(Z,1S,4R,5R)-1,4,5-triacetyloxyhenicos-8-enyl]oxolan-2-yl]heptan-2-yl] acetate

[1-(2-methyl-5-oxo-2H-furan-4-yl)-7-[(2R,5S)-5-[(Z,1S,4R,5R)-1,4,5-triacetyloxyhenicos-8-enyl]oxolan-2-yl]heptan-2-yl] acetate (PubChem CID 44584692) has the molecular formula C45H74O11 and a molecular weight of 791.08 g/mol. Its IUPAC name is [1-(2-methyl-5-oxo-2H-furan-4-yl)-7-[(2R,5S)-5-[(Z,1S,4R,5R)-1,4,5-triacetyloxyhenicos-8-enyl]oxolan-2-yl]heptan-2-yl] acetate.

Molecular Properties

Compound Name[1-(2-methyl-5-oxo-2H-furan-4-yl)-7-[(2R,5S)-5-[(Z,1S,4R,5R)-1,4,5-triacetyloxyhenicos-8-enyl]oxolan-2-yl]heptan-2-yl] acetate
PubChem CID44584692
Molecular FormulaC45H74O11
Molecular Weight791.08 g/mol
Exact Mass790.52
IUPAC Name[1-(2-methyl-5-oxo-2H-furan-4-yl)-7-[(2R,5S)-5-[(Z,1S,4R,5R)-1,4,5-triacetyloxyhenicos-8-enyl]oxolan-2-yl]heptan-2-yl] acetate
SMILESCCCCCCCCCCCC/C=C\CC[C@@H](OC(C)=O)[C@@H](CC[C@H](OC(C)=O)[C@@H]1CC[C@@H](CCCCCC(CC2=CC(C)OC2=O)OC(C)=O)O1)OC(C)=O
InChIInChI=1S/C45H74O11/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-41(53-35(4)47)42(54-36(5)48)29-30-43(55-37(6)49)44-28-27-39(56-44)24-21-20-22-25-40(52-34(3)46)32-38-31-33(2)51-45(38)50/h18-19,31,33,39-44H,7-17,20-30,32H2,1-6H3/b19-18-/t33?,39-,40?,41-,42-,43+,44+/m1/s1
InChIKeyQIHLZTIMWBZXBH-UIWJOLEBSA-N
XLogP9.90
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds31
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500791.08
LogP ≤ 59.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(2-methyl-5-oxo-2H-furan-4-yl)-7-[(2R,5S)-5-[(Z,1S,4R,5R)-1,4,5-triacetyloxyhenicos-8-enyl]oxolan-2-yl]heptan-2-yl] acetate?
The IUPAC name of [1-(2-methyl-5-oxo-2H-furan-4-yl)-7-[(2R,5S)-5-[(Z,1S,4R,5R)-1,4,5-triacetyloxyhenicos-8-enyl]oxolan-2-yl]heptan-2-yl] acetate (CID 44584692) is [1-(2-methyl-5-oxo-2H-furan-4-yl)-7-[(2R,5S)-5-[(Z,1S,4R,5R)-1,4,5-triacetyloxyhenicos-8-enyl]oxolan-2-yl]heptan-2-yl] acetate.
What is the SMILES notation for [1-(2-methyl-5-oxo-2H-furan-4-yl)-7-[(2R,5S)-5-[(Z,1S,4R,5R)-1,4,5-triacetyloxyhenicos-8-enyl]oxolan-2-yl]heptan-2-yl] acetate?
The canonical SMILES for [1-(2-methyl-5-oxo-2H-furan-4-yl)-7-[(2R,5S)-5-[(Z,1S,4R,5R)-1,4,5-triacetyloxyhenicos-8-enyl]oxolan-2-yl]heptan-2-yl] acetate is CCCCCCCCCCCC/C=C\CC[C@@H](OC(C)=O)[C@@H](CC[C@H](OC(C)=O)[C@@H]1CC[C@@H](CCCCCC(CC2=CC(C)OC2=O)OC(C)=O)O1)OC(C)=O.
What is the InChIKey of [1-(2-methyl-5-oxo-2H-furan-4-yl)-7-[(2R,5S)-5-[(Z,1S,4R,5R)-1,4,5-triacetyloxyhenicos-8-enyl]oxolan-2-yl]heptan-2-yl] acetate?
The InChIKey is QIHLZTIMWBZXBH-UIWJOLEBSA-N. The full InChI is InChI=1S/C45H74O11/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-41(53-35(4)47)42(54-36(5)48)29-30-43(55-37(6)49)44-28-27-39(56-44)24-21-20-22-25-40(52-34(3)46)32-38-31-33(2)51-45(38)50/h18-19,31,33,39-44H,7-17,20-30,32H2,1-6H3/b19-18-/t33?,39-,40?,41-,42-,43+,44+/m1/s1.
What are the key properties of [1-(2-methyl-5-oxo-2H-furan-4-yl)-7-[(2R,5S)-5-[(Z,1S,4R,5R)-1,4,5-triacetyloxyhenicos-8-enyl]oxolan-2-yl]heptan-2-yl] acetate?
[1-(2-methyl-5-oxo-2H-furan-4-yl)-7-[(2R,5S)-5-[(Z,1S,4R,5R)-1,4,5-triacetyloxyhenicos-8-enyl]oxolan-2-yl]heptan-2-yl] acetate has a molecular weight of 791.08 g/mol, XLogP of 9.90, 31 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methyl-5-oxo-2H-furan-4-yl)-7-[(2R,5S)-5-[(Z,1S,4R,5R)-1,4,5-triacetyloxyhenicos-8-enyl]oxolan-2-yl]heptan-2-yl] acetate is sourced from PubChem (CID 44584692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).