1-[5-[1-acetyloxy-13-(2-methyl-5-oxo-2H-furan-4-yl)tridecyl]oxolan-2-yl]tridecyl acetate

C39H68O7 — CID 163063085

IUPAC1-[5-[1-acetyloxy-13-(2-methyl-5-oxo-2H-furan-4-yl)tridecyl]oxolan-2-yl]tridecyl acetate
SMILESCCCCCCCCCCCCC(OC(C)=O)C1CCC(C(CCCCCCCCCCCCC2=CC(C)OC2=O)OC(C)=O)O1
InChIInChI=1S/C39H68O7/c1-5-6-7-8-9-10-14-17-20-23-26-35(44-32(3)40)37-28-29-38(46-37)36(45-33(4)41)27-24-21-18-15-12-11-13-16-19-22-25-34-30-31(2)43-39(34)42/h30-31,35-38H,5-29H2,1-4H3
InChIKeyPSTPUNZWIKIYNV-UHFFFAOYSA-N
MW648.97 g/mol
LogP10.26
Rot. Bonds28

About 1-[5-[1-acetyloxy-13-(2-methyl-5-oxo-2H-furan-4-yl)tridecyl]oxolan-2-yl]tridecyl acetate

1-[5-[1-acetyloxy-13-(2-methyl-5-oxo-2H-furan-4-yl)tridecyl]oxolan-2-yl]tridecyl acetate (PubChem CID 163063085) has the molecular formula C39H68O7 and a molecular weight of 648.97 g/mol. Its IUPAC name is 1-[5-[1-acetyloxy-13-(2-methyl-5-oxo-2H-furan-4-yl)tridecyl]oxolan-2-yl]tridecyl acetate.

Molecular Properties

Compound Name1-[5-[1-acetyloxy-13-(2-methyl-5-oxo-2H-furan-4-yl)tridecyl]oxolan-2-yl]tridecyl acetate
PubChem CID163063085
Molecular FormulaC39H68O7
Molecular Weight648.97 g/mol
Exact Mass648.50
IUPAC Name1-[5-[1-acetyloxy-13-(2-methyl-5-oxo-2H-furan-4-yl)tridecyl]oxolan-2-yl]tridecyl acetate
SMILESCCCCCCCCCCCCC(OC(C)=O)C1CCC(C(CCCCCCCCCCCCC2=CC(C)OC2=O)OC(C)=O)O1
InChIInChI=1S/C39H68O7/c1-5-6-7-8-9-10-14-17-20-23-26-35(44-32(3)40)37-28-29-38(46-37)36(45-33(4)41)27-24-21-18-15-12-11-13-16-19-22-25-34-30-31(2)43-39(34)42/h30-31,35-38H,5-29H2,1-4H3
InChIKeyPSTPUNZWIKIYNV-UHFFFAOYSA-N
XLogP10.26
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds28
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.97
LogP ≤ 510.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[5-[1-acetyloxy-13-(2-methyl-5-oxo-2H-furan-4-yl)tridecyl]oxolan-2-yl]tridecyl acetate with MolForge

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Related Compounds

[(1R)-1-[(2R,5S)-5-[(1S)-1-acetyloxy-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]pentadecyl]oxolan-2-yl]tridecyl] acetate
CID 71615173
[(1R,6S)-1-acetyloxy-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-acetyloxyundecyl]oxolan-2-yl]oxolan-2-yl]-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecan-6-yl] acetate
CID 10372891
(2S)-4-[13-hydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 101218919
(2S)-4-[(17S)-17-hydroxy-17-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]heptadecyl]-2-methyl-2H-furan-5-one
CID 162880099
(2S)-4-[(13S,15R)-13,15-bis(trimethylsilyloxy)-15-[(2R,5R)-5-[(1S)-1-trimethylsilyloxytridecyl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one
CID 10605478
(2R)-4-[(8R,13R)-8,13-dihydroxy-13-[(2S,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 162966511
(2S)-4-[(13R)-13-hydroxy-13-[(2R,5S)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-8-oxotridecyl]-2-methyl-2H-furan-5-one
CID 154496381
(2S)-4-[(13R)-13-hydroxy-13-[(2S,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 154496465
(2S)-4-[(10R)-10-hydroxy-10-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]decyl]-2-methyl-2H-furan-5-one
CID 171120673
(2S)-4-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(2R,5R)-5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one
CID 10962901
(2R)-4-[(13S,15R)-13,15-dihydroxy-15-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one
CID 125037722
[(1R)-1-[(2R,5R)-5-[(2R,5R)-5-[(1S)-11-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 11766518

Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-acetyloxy-13-(2-methyl-5-oxo-2H-furan-4-yl)tridecyl]oxolan-2-yl]tridecyl acetate?
The IUPAC name of 1-[5-[1-acetyloxy-13-(2-methyl-5-oxo-2H-furan-4-yl)tridecyl]oxolan-2-yl]tridecyl acetate (CID 163063085) is 1-[5-[1-acetyloxy-13-(2-methyl-5-oxo-2H-furan-4-yl)tridecyl]oxolan-2-yl]tridecyl acetate.
What is the SMILES notation for 1-[5-[1-acetyloxy-13-(2-methyl-5-oxo-2H-furan-4-yl)tridecyl]oxolan-2-yl]tridecyl acetate?
The canonical SMILES for 1-[5-[1-acetyloxy-13-(2-methyl-5-oxo-2H-furan-4-yl)tridecyl]oxolan-2-yl]tridecyl acetate is CCCCCCCCCCCCC(OC(C)=O)C1CCC(C(CCCCCCCCCCCCC2=CC(C)OC2=O)OC(C)=O)O1.
What is the InChIKey of 1-[5-[1-acetyloxy-13-(2-methyl-5-oxo-2H-furan-4-yl)tridecyl]oxolan-2-yl]tridecyl acetate?
The InChIKey is PSTPUNZWIKIYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H68O7/c1-5-6-7-8-9-10-14-17-20-23-26-35(44-32(3)40)37-28-29-38(46-37)36(45-33(4)41)27-24-21-18-15-12-11-13-16-19-22-25-34-30-31(2)43-39(34)42/h30-31,35-38H,5-29H2,1-4H3.
What are the key properties of 1-[5-[1-acetyloxy-13-(2-methyl-5-oxo-2H-furan-4-yl)tridecyl]oxolan-2-yl]tridecyl acetate?
1-[5-[1-acetyloxy-13-(2-methyl-5-oxo-2H-furan-4-yl)tridecyl]oxolan-2-yl]tridecyl acetate has a molecular weight of 648.97 g/mol, XLogP of 10.26, 28 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-acetyloxy-13-(2-methyl-5-oxo-2H-furan-4-yl)tridecyl]oxolan-2-yl]tridecyl acetate is sourced from PubChem (CID 163063085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).