(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

C43H80O11 — CID 10652787

IUPAC(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
SMILESCCCCCCCCCC[C@@H](OCOC)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CCCC[C@H](CCCCCCCC3C(=O)O[C@@H](C)C3O)OCOC)OCOC)O2)O1
InChIInChI=1S/C43H80O11/c1-6-7-8-9-10-11-15-18-24-36(50-31-47-4)38-26-28-40(53-38)41-29-27-39(54-41)37(51-32-48-5)25-20-19-22-34(49-30-46-3)21-16-13-12-14-17-23-35-42(44)33(2)52-43(35)45/h33-42,44H,6-32H2,1-5H3/t33-,34-,35?,36+,37+,38+,39+,40+,41+,42?/m0/s1
InChIKeyJVUOGYINNZOBHL-FZLVAYNDSA-N
MW773.10 g/mol
LogP8.79
Rot. Bonds34

About (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

(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 (PubChem CID 10652787) has the molecular formula C43H80O11 and a molecular weight of 773.10 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10652787
Molecular FormulaC43H80O11
Molecular Weight773.10 g/mol
Exact Mass772.57
IUPAC Name(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
SMILESCCCCCCCCCC[C@@H](OCOC)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CCCC[C@H](CCCCCCCC3C(=O)O[C@@H](C)C3O)OCOC)OCOC)O2)O1
InChIInChI=1S/C43H80O11/c1-6-7-8-9-10-11-15-18-24-36(50-31-47-4)38-26-28-40(53-38)41-29-27-39(54-41)37(51-32-48-5)25-20-19-22-34(49-30-46-3)21-16-13-12-14-17-23-35-42(44)33(2)52-43(35)45/h33-42,44H,6-32H2,1-5H3/t33-,34-,35?,36+,37+,38+,39+,40+,41+,42?/m0/s1
InChIKeyJVUOGYINNZOBHL-FZLVAYNDSA-N
XLogP8.79
TPSA120.37 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds34
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500773.10
LogP ≤ 58.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

(2R,5R)-2-[(1R)-1-(methoxymethoxy)undecyl]-5-[(2R,5S)-5-methyloxolan-2-yl]oxolane
CID 89207909
methyl (4R,15R)-15-[(2R,5R)-5-[(2R,5R)-5-[(1R,12R)-15-methoxy-1,12-bis(methoxymethoxy)-15-oxopentadecyl]oxolan-2-yl]oxolan-2-yl]-4,15-bis(methoxymethoxy)pentadecanoate
CID 10581540
1-(methoxymethoxy)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]heptan-4-ol
CID 89207908
(3S,4R,5R)-4-hydroxy-5-methyl-3-tetradecyloxolan-2-one
CID 11077856
(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
(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
(5S)-3-[(13R)-13-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-8-hydroxytridec-10-ynyl]-4-(methoxymethoxy)-5-methyloxolan-2-one
CID 10373426
(6R)-6-[(2R,5R)-5-[(2R,5R)-5-[(1R,7S)-1,7-bis(2-trimethylsilylethoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]-6-(2-trimethylsilylethoxymethoxy)hexan-1-ol
CID 10605526
[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxolan-2-yl]ethyl] methanesulfonate
CID 10604124
methyl (4R,15R)-2-[(2S)-1-hydroxy-2-(oxan-2-yloxy)propyl]-4,15-bis(methoxymethoxy)-15-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]pentadecanoate
CID 10260118
3-dodec-7-enyl-4-hydroxy-5-methyloxolan-2-one
CID 162846785
ethyl (4R,10R,15R)-10-hydroxy-4,15-bis(methoxymethoxy)-15-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]pentadec-12-ynoate
CID 11136304

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCCCCCC[C@@H](OCOC)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CCCC[C@H](CCCCCCCC3C(=O)O[C@@H](C)C3O)OCOC)OCOC)O2)O1.
What is the InChIKey of (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?
The InChIKey is JVUOGYINNZOBHL-FZLVAYNDSA-N. The full InChI is InChI=1S/C43H80O11/c1-6-7-8-9-10-11-15-18-24-36(50-31-47-4)38-26-28-40(53-38)41-29-27-39(54-41)37(51-32-48-5)25-20-19-22-34(49-30-46-3)21-16-13-12-14-17-23-35-42(44)33(2)52-43(35)45/h33-42,44H,6-32H2,1-5H3/t33-,34-,35?,36+,37+,38+,39+,40+,41+,42?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 773.10 g/mol, XLogP of 8.79, 34 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10652787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).