4-[(13R)-13-[(4-methoxyphenyl)methoxy]-13-[(2R)-5-[1-[(4-methoxyphenyl)methoxy]tridecyl]oxolan-2-yl]-2-methyltridecyl]-2-methyl-2H-furan-5-one

C52H82O7 — CID 59456630

IUPAC4-[(13R)-13-[(4-methoxyphenyl)methoxy]-13-[(2R)-5-[1-[(4-methoxyphenyl)methoxy]tridecyl]oxolan-2-yl]-2-methyltridecyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCCCC(OCc1ccc(OC)cc1)C1CC[C@H]([C@@H](CCCCCCCCCCC(C)CC2=CC(C)OC2=O)OCc2ccc(OC)cc2)O1
InChIInChI=1S/C52H82O7/c1-6-7-8-9-10-11-12-16-19-22-25-48(56-39-43-27-31-46(54-4)32-28-43)50-35-36-51(59-50)49(57-40-44-29-33-47(55-5)34-30-44)26-23-20-17-14-13-15-18-21-24-41(2)37-45-38-42(3)58-52(45)53/h27-34,38,41-42,48-51H,6-26,35-37,39-40H2,1-5H3/t41?,42?,48?,49-,50?,51-/m1/s1
InChIKeyLYTKZIRJFPCWKD-QCHCYNRZSA-N
MW819.22 g/mol
LogP13.83
Rot. Bonds34

About 4-[(13R)-13-[(4-methoxyphenyl)methoxy]-13-[(2R)-5-[1-[(4-methoxyphenyl)methoxy]tridecyl]oxolan-2-yl]-2-methyltridecyl]-2-methyl-2H-furan-5-one

4-[(13R)-13-[(4-methoxyphenyl)methoxy]-13-[(2R)-5-[1-[(4-methoxyphenyl)methoxy]tridecyl]oxolan-2-yl]-2-methyltridecyl]-2-methyl-2H-furan-5-one (PubChem CID 59456630) has the molecular formula C52H82O7 and a molecular weight of 819.22 g/mol. Its IUPAC name is 4-[(13R)-13-[(4-methoxyphenyl)methoxy]-13-[(2R)-5-[1-[(4-methoxyphenyl)methoxy]tridecyl]oxolan-2-yl]-2-methyltridecyl]-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name4-[(13R)-13-[(4-methoxyphenyl)methoxy]-13-[(2R)-5-[1-[(4-methoxyphenyl)methoxy]tridecyl]oxolan-2-yl]-2-methyltridecyl]-2-methyl-2H-furan-5-one
PubChem CID59456630
Molecular FormulaC52H82O7
Molecular Weight819.22 g/mol
Exact Mass818.61
IUPAC Name4-[(13R)-13-[(4-methoxyphenyl)methoxy]-13-[(2R)-5-[1-[(4-methoxyphenyl)methoxy]tridecyl]oxolan-2-yl]-2-methyltridecyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCCCC(OCc1ccc(OC)cc1)C1CC[C@H]([C@@H](CCCCCCCCCCC(C)CC2=CC(C)OC2=O)OCc2ccc(OC)cc2)O1
InChIInChI=1S/C52H82O7/c1-6-7-8-9-10-11-12-16-19-22-25-48(56-39-43-27-31-46(54-4)32-28-43)50-35-36-51(59-50)49(57-40-44-29-33-47(55-5)34-30-44)26-23-20-17-14-13-15-18-21-24-41(2)37-45-38-42(3)58-52(45)53/h27-34,38,41-42,48-51H,6-26,35-37,39-40H2,1-5H3/t41?,42?,48?,49-,50?,51-/m1/s1
InChIKeyLYTKZIRJFPCWKD-QCHCYNRZSA-N
XLogP13.83
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds34
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.22
LogP ≤ 513.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[(13R)-13-[(4-methoxyphenyl)methoxy]-13-[(2R)-5-[1-[(4-methoxyphenyl)methoxy]tridecyl]oxolan-2-yl]-2-methyltridecyl]-2-methyl-2H-furan-5-one with MolForge

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Related Compounds

(2S)-4-[(2R,13R)-13-[tert-butyl(dimethyl)silyl]oxy-2-methyl-13-[(2R,5S)-5-[(2S)-tetradecan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 59456645
(2S)-2-[(1S)-1-[(4-methoxyphenyl)methoxy]tridecyl]oxirane
CID 10406372
[(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
(2S)-4-[(2R,13R)-2,13-dihydroxy-13-[(2R,5S)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 11319195
(2R)-2-methyl-4-[(2R,8S,15R)-2,8,15-trihydroxy-15-[(2S,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]pentadecyl]-2H-furan-5-one
CID 163010106
(2S)-2-methyl-4-[(2R,8R,15R)-2,8,15-trihydroxy-15-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]pentadecyl]-2H-furan-5-one
CID 44593342
2-methyl-4-[(13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(1S)-1-hydroxypentadecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one
CID 10746508
(2S)-2-methyl-4-[(2R,8R,13R)-2,8,13-trihydroxy-13-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one
CID 10698767
(2S)-2-methyl-4-[(2R)-2,8,15-trihydroxy-15-[(2R,5S)-5-(1-hydroxytridecyl)oxolan-2-yl]pentadecyl]-2H-furan-5-one
CID 10794005
(2S)-4-[(2R,7R)-2-hydroxy-7-(methoxymethoxy)-7-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]oxolan-2-yl]hept-4-ynyl]-2-methyl-2H-furan-5-one
CID 11204680
(2S)-2-methyl-4-[(2R,8R,11R)-2,8,11-trihydroxy-11-[(2R,5R)-5-[(1S)-1-hydroxypentadecyl]oxolan-2-yl]undecyl]-2H-furan-5-one
CID 10031452
(2S)-2-methyl-4-[(2R,8R,11R)-2,8,11-trihydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxypentadecyl]oxolan-2-yl]undecyl]-2H-furan-5-one
CID 44593503

Frequently Asked Questions

What is the IUPAC name of 4-[(13R)-13-[(4-methoxyphenyl)methoxy]-13-[(2R)-5-[1-[(4-methoxyphenyl)methoxy]tridecyl]oxolan-2-yl]-2-methyltridecyl]-2-methyl-2H-furan-5-one?
The IUPAC name of 4-[(13R)-13-[(4-methoxyphenyl)methoxy]-13-[(2R)-5-[1-[(4-methoxyphenyl)methoxy]tridecyl]oxolan-2-yl]-2-methyltridecyl]-2-methyl-2H-furan-5-one (CID 59456630) is 4-[(13R)-13-[(4-methoxyphenyl)methoxy]-13-[(2R)-5-[1-[(4-methoxyphenyl)methoxy]tridecyl]oxolan-2-yl]-2-methyltridecyl]-2-methyl-2H-furan-5-one.
What is the SMILES notation for 4-[(13R)-13-[(4-methoxyphenyl)methoxy]-13-[(2R)-5-[1-[(4-methoxyphenyl)methoxy]tridecyl]oxolan-2-yl]-2-methyltridecyl]-2-methyl-2H-furan-5-one?
The canonical SMILES for 4-[(13R)-13-[(4-methoxyphenyl)methoxy]-13-[(2R)-5-[1-[(4-methoxyphenyl)methoxy]tridecyl]oxolan-2-yl]-2-methyltridecyl]-2-methyl-2H-furan-5-one is CCCCCCCCCCCCC(OCc1ccc(OC)cc1)C1CC[C@H]([C@@H](CCCCCCCCCCC(C)CC2=CC(C)OC2=O)OCc2ccc(OC)cc2)O1.
What is the InChIKey of 4-[(13R)-13-[(4-methoxyphenyl)methoxy]-13-[(2R)-5-[1-[(4-methoxyphenyl)methoxy]tridecyl]oxolan-2-yl]-2-methyltridecyl]-2-methyl-2H-furan-5-one?
The InChIKey is LYTKZIRJFPCWKD-QCHCYNRZSA-N. The full InChI is InChI=1S/C52H82O7/c1-6-7-8-9-10-11-12-16-19-22-25-48(56-39-43-27-31-46(54-4)32-28-43)50-35-36-51(59-50)49(57-40-44-29-33-47(55-5)34-30-44)26-23-20-17-14-13-15-18-21-24-41(2)37-45-38-42(3)58-52(45)53/h27-34,38,41-42,48-51H,6-26,35-37,39-40H2,1-5H3/t41?,42?,48?,49-,50?,51-/m1/s1.
What are the key properties of 4-[(13R)-13-[(4-methoxyphenyl)methoxy]-13-[(2R)-5-[1-[(4-methoxyphenyl)methoxy]tridecyl]oxolan-2-yl]-2-methyltridecyl]-2-methyl-2H-furan-5-one?
4-[(13R)-13-[(4-methoxyphenyl)methoxy]-13-[(2R)-5-[1-[(4-methoxyphenyl)methoxy]tridecyl]oxolan-2-yl]-2-methyltridecyl]-2-methyl-2H-furan-5-one has a molecular weight of 819.22 g/mol, XLogP of 13.83, 34 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(13R)-13-[(4-methoxyphenyl)methoxy]-13-[(2R)-5-[1-[(4-methoxyphenyl)methoxy]tridecyl]oxolan-2-yl]-2-methyltridecyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 59456630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).