(2S)-4-[(E,2R,13R)-13-[(2R,5R)-5-[(2S,5R,6S)-6-decyl-5-hydroxyoxan-2-yl]oxolan-2-yl]-2,13-bis(methoxymethoxy)tridec-6-en-8-ynyl]-2-methyl-2H-furan-5-one

C41H68O9 — CID 177437350

IUPAC(2S)-4-[(E,2R,13R)-13-[(2R,5R)-5-[(2S,5R,6S)-6-decyl-5-hydroxyoxan-2-yl]oxolan-2-yl]-2,13-bis(methoxymethoxy)tridec-6-en-8-ynyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCC[C@@H]1O[C@H]([C@H]2CC[C@H]([C@@H](CCCC#C/C=C/CCC[C@H](CC3=C[C@H](C)OC3=O)OCOC)OCOC)O2)CC[C@H]1O
InChIInChI=1S/C41H68O9/c1-5-6-7-8-9-13-16-19-22-36-35(42)24-25-39(49-36)40-27-26-38(50-40)37(47-31-45-4)23-20-17-14-11-10-12-15-18-21-34(46-30-44-3)29-33-28-32(2)48-41(33)43/h10,12,28,32,34-40,42H,5-9,13,15-27,29-31H2,1-4H3/b12-10+/t32-,34+,35+,36-,37+,38+,39-,40+/m0/s1
InChIKeyDCMNOMVFCSOGAI-WPTLXRLESA-N
MW704.99 g/mol
LogP8.11
Rot. Bonds26

About (2S)-4-[(E,2R,13R)-13-[(2R,5R)-5-[(2S,5R,6S)-6-decyl-5-hydroxyoxan-2-yl]oxolan-2-yl]-2,13-bis(methoxymethoxy)tridec-6-en-8-ynyl]-2-methyl-2H-furan-5-one

(2S)-4-[(E,2R,13R)-13-[(2R,5R)-5-[(2S,5R,6S)-6-decyl-5-hydroxyoxan-2-yl]oxolan-2-yl]-2,13-bis(methoxymethoxy)tridec-6-en-8-ynyl]-2-methyl-2H-furan-5-one (PubChem CID 177437350) has the molecular formula C41H68O9 and a molecular weight of 704.99 g/mol. Its IUPAC name is (2S)-4-[(E,2R,13R)-13-[(2R,5R)-5-[(2S,5R,6S)-6-decyl-5-hydroxyoxan-2-yl]oxolan-2-yl]-2,13-bis(methoxymethoxy)tridec-6-en-8-ynyl]-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-4-[(E,2R,13R)-13-[(2R,5R)-5-[(2S,5R,6S)-6-decyl-5-hydroxyoxan-2-yl]oxolan-2-yl]-2,13-bis(methoxymethoxy)tridec-6-en-8-ynyl]-2-methyl-2H-furan-5-one
PubChem CID177437350
Molecular FormulaC41H68O9
Molecular Weight704.99 g/mol
Exact Mass704.49
IUPAC Name(2S)-4-[(E,2R,13R)-13-[(2R,5R)-5-[(2S,5R,6S)-6-decyl-5-hydroxyoxan-2-yl]oxolan-2-yl]-2,13-bis(methoxymethoxy)tridec-6-en-8-ynyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCC[C@@H]1O[C@H]([C@H]2CC[C@H]([C@@H](CCCC#C/C=C/CCC[C@H](CC3=C[C@H](C)OC3=O)OCOC)OCOC)O2)CC[C@H]1O
InChIInChI=1S/C41H68O9/c1-5-6-7-8-9-13-16-19-22-36-35(42)24-25-39(49-36)40-27-26-38(50-40)37(47-31-45-4)23-20-17-14-11-10-12-15-18-21-34(46-30-44-3)29-33-28-32(2)48-41(33)43/h10,12,28,32,34-40,42H,5-9,13,15-27,29-31H2,1-4H3/b12-10+/t32-,34+,35+,36-,37+,38+,39-,40+/m0/s1
InChIKeyDCMNOMVFCSOGAI-WPTLXRLESA-N
XLogP8.11
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.99
LogP ≤ 58.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2S)-4-[(E,2R,13R)-13-[(2R,5R)-5-[(2S,5R,6S)-6-decyl-5-hydroxyoxan-2-yl]oxolan-2-yl]-2,13-bis(methoxymethoxy)tridec-6-en-8-ynyl]-2-methyl-2H-furan-5-one with MolForge

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Related Compounds

(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)-4-[(2R,10S)-2-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-10-[(2S,6R)-6-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxan-2-yl]deca-6,8-diynyl]-2-methyl-2H-furan-5-one
CID 10865609
4-[8-[tert-butyl(dimethyl)silyl]oxy-2,13-bis(methoxymethoxy)-13-[5-[5-[1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]trideca-4,11-diynyl]-2-methyl-2H-furan-5-one
CID 68649258
(2S)-4-[(E,2R,13R)-2-[tert-butyl(dimethyl)silyl]oxy-13-(methoxymethoxy)-13-[(2R,5R)-5-[(2R,5R)-5-[(E,1R)-1-(methoxymethoxy)non-2-enyl]oxolan-2-yl]oxolan-2-yl]tridec-11-enyl]-2-methyl-2H-furan-5-one
CID 101400844
(2S)-4-[(2R,9R)-2,9-bis(trimethylsilyloxy)-9-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-trimethylsilyloxypentadecyl]oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one
CID 11803635
(5S)-3-[(8S,13R)-8,13-bis(methoxymethoxy)-13-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-4-hydroxy-5-methyloxolan-2-one
CID 10652787
(2S)-4-[(E,2R,11R)-2-[tert-butyl(diphenyl)silyl]oxy-11-[(2R,5R)-5-[(2R,5R)-5-[(2R)-dodec-4-yn-2-yl]oxolan-2-yl]oxolan-2-yl]dodec-6-en-8-ynyl]-2-methyl-2H-furan-5-one;(2S)-4-[(E,2R,11R)-2-[tert-butyl(diphenyl)silyl]oxy-11-hydroxy-11-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-hydroxyundec-3-ynyl]oxolan-2-yl]oxolan-2-yl]undec-6-en-8-ynyl]-2-methyl-2H-furan-5-one;methoxyethane
CID 159541222
[(12R)-1,12-bis(methoxymethoxy)-1-[(2S,5S)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecan-6-yl] 4-methylbenzenesulfonate;ethane;(2S)-4-[(2R)-8-(18F)fluoro-2,13-dihydroxy-13-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 161295118
(2S)-4-[(E,2R,13R)-2-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-13-hydroxytridec-4-en-6,11-diynyl]-2-methyl-2H-furan-5-one
CID 134864404
(2S)-4-[(E,2R,13R)-2,13-dihydroxy-13-[(2R,5S)-5-[(2S,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridec-9-enyl]-2-methyl-2H-furan-5-one
CID 11238982
(2S)-4-[(E,2R,13R)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]undecyl]oxolan-2-yl]oxolan-2-yl]-2-[tert-butyl(dimethyl)silyl]oxy-13-hydroxytridec-10-enyl]-2-methyl-2H-furan-5-one
CID 24813926
(2R)-4-[(2R,13R)-2,13-dihydroxy-13-[(2R,5S)-5-[(2R,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 129379329

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(E,2R,13R)-13-[(2R,5R)-5-[(2S,5R,6S)-6-decyl-5-hydroxyoxan-2-yl]oxolan-2-yl]-2,13-bis(methoxymethoxy)tridec-6-en-8-ynyl]-2-methyl-2H-furan-5-one?
The IUPAC name of (2S)-4-[(E,2R,13R)-13-[(2R,5R)-5-[(2S,5R,6S)-6-decyl-5-hydroxyoxan-2-yl]oxolan-2-yl]-2,13-bis(methoxymethoxy)tridec-6-en-8-ynyl]-2-methyl-2H-furan-5-one (CID 177437350) is (2S)-4-[(E,2R,13R)-13-[(2R,5R)-5-[(2S,5R,6S)-6-decyl-5-hydroxyoxan-2-yl]oxolan-2-yl]-2,13-bis(methoxymethoxy)tridec-6-en-8-ynyl]-2-methyl-2H-furan-5-one.
What is the SMILES notation for (2S)-4-[(E,2R,13R)-13-[(2R,5R)-5-[(2S,5R,6S)-6-decyl-5-hydroxyoxan-2-yl]oxolan-2-yl]-2,13-bis(methoxymethoxy)tridec-6-en-8-ynyl]-2-methyl-2H-furan-5-one?
The canonical SMILES for (2S)-4-[(E,2R,13R)-13-[(2R,5R)-5-[(2S,5R,6S)-6-decyl-5-hydroxyoxan-2-yl]oxolan-2-yl]-2,13-bis(methoxymethoxy)tridec-6-en-8-ynyl]-2-methyl-2H-furan-5-one is CCCCCCCCCC[C@@H]1O[C@H]([C@H]2CC[C@H]([C@@H](CCCC#C/C=C/CCC[C@H](CC3=C[C@H](C)OC3=O)OCOC)OCOC)O2)CC[C@H]1O.
What is the InChIKey of (2S)-4-[(E,2R,13R)-13-[(2R,5R)-5-[(2S,5R,6S)-6-decyl-5-hydroxyoxan-2-yl]oxolan-2-yl]-2,13-bis(methoxymethoxy)tridec-6-en-8-ynyl]-2-methyl-2H-furan-5-one?
The InChIKey is DCMNOMVFCSOGAI-WPTLXRLESA-N. The full InChI is InChI=1S/C41H68O9/c1-5-6-7-8-9-13-16-19-22-36-35(42)24-25-39(49-36)40-27-26-38(50-40)37(47-31-45-4)23-20-17-14-11-10-12-15-18-21-34(46-30-44-3)29-33-28-32(2)48-41(33)43/h10,12,28,32,34-40,42H,5-9,13,15-27,29-31H2,1-4H3/b12-10+/t32-,34+,35+,36-,37+,38+,39-,40+/m0/s1.
What are the key properties of (2S)-4-[(E,2R,13R)-13-[(2R,5R)-5-[(2S,5R,6S)-6-decyl-5-hydroxyoxan-2-yl]oxolan-2-yl]-2,13-bis(methoxymethoxy)tridec-6-en-8-ynyl]-2-methyl-2H-furan-5-one?
(2S)-4-[(E,2R,13R)-13-[(2R,5R)-5-[(2S,5R,6S)-6-decyl-5-hydroxyoxan-2-yl]oxolan-2-yl]-2,13-bis(methoxymethoxy)tridec-6-en-8-ynyl]-2-methyl-2H-furan-5-one has a molecular weight of 704.99 g/mol, XLogP of 8.11, 26 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(E,2R,13R)-13-[(2R,5R)-5-[(2S,5R,6S)-6-decyl-5-hydroxyoxan-2-yl]oxolan-2-yl]-2,13-bis(methoxymethoxy)tridec-6-en-8-ynyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 177437350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).