(5S)-3-[(13R)-13-(methoxymethoxy)-13-[(2R,5S)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one

C45H78O7S — CID 101353667

IUPAC(5S)-3-[(13R)-13-(methoxymethoxy)-13-[(2R,5S)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one
SMILESCCCCCCCCCCCC[C@H](OCOC)[C@@H]1CC[C@H]([C@@H](CCCCCCCCCCCCC2(Sc3ccccc3)C[C@H](C)OC2=O)OCOC)O1
InChIInChI=1S/C45H78O7S/c1-5-6-7-8-9-10-13-16-19-25-30-40(49-36-47-3)42-32-33-43(52-42)41(50-37-48-4)31-26-20-17-14-11-12-15-18-21-27-34-45(35-38(2)51-44(45)46)53-39-28-23-22-24-29-39/h22-24,28-29,38,40-43H,5-21,25-27,30-37H2,1-4H3/t38-,40-,41+,42-,43+,45?/m0/s1
InChIKeyWOLXRHSDQIKWCQ-CHQCGRFNSA-N
MW763.18 g/mol
LogP12.37
Rot. Bonds34

About (5S)-3-[(13R)-13-(methoxymethoxy)-13-[(2R,5S)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one

(5S)-3-[(13R)-13-(methoxymethoxy)-13-[(2R,5S)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one (PubChem CID 101353667) has the molecular formula C45H78O7S and a molecular weight of 763.18 g/mol. Its IUPAC name is (5S)-3-[(13R)-13-(methoxymethoxy)-13-[(2R,5S)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one.

Molecular Properties

Compound Name(5S)-3-[(13R)-13-(methoxymethoxy)-13-[(2R,5S)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one
PubChem CID101353667
Molecular FormulaC45H78O7S
Molecular Weight763.18 g/mol
Exact Mass762.55
IUPAC Name(5S)-3-[(13R)-13-(methoxymethoxy)-13-[(2R,5S)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one
SMILESCCCCCCCCCCCC[C@H](OCOC)[C@@H]1CC[C@H]([C@@H](CCCCCCCCCCCCC2(Sc3ccccc3)C[C@H](C)OC2=O)OCOC)O1
InChIInChI=1S/C45H78O7S/c1-5-6-7-8-9-10-13-16-19-25-30-40(49-36-47-3)42-32-33-43(52-42)41(50-37-48-4)31-26-20-17-14-11-12-15-18-21-27-34-45(35-38(2)51-44(45)46)53-39-28-23-22-24-29-39/h22-24,28-29,38,40-43H,5-21,25-27,30-37H2,1-4H3/t38-,40-,41+,42-,43+,45?/m0/s1
InChIKeyWOLXRHSDQIKWCQ-CHQCGRFNSA-N
XLogP12.37
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds34
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.18
LogP ≤ 512.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

[(1R)-1-[(2S,5S)-5-[(2S,5S)-5-[(E,1S)-1-hydroxy-13-[(3R,5S)-5-methyl-2-oxo-3-phenylsulfanyloxolan-3-yl]tridec-5-en-3-ynyl]oxolan-2-yl]oxolan-2-yl]undecyl] acetate
CID 5459222
1-[5-[5-[(E)-1-hydroxy-13-(5-methyl-2-oxo-3-phenylsulfanyl-tetrahydrofuran-3-yl)tridec-5-en-3-ynyl]tetrahydrofuran-2-yl]tetrahydrofuran-2-yl]undecyl acetate
CID 6381170
(3S,5S)-5-methyl-3-[[(2R,5R)-5-(2-oxobut-3-enyl)oxolan-2-yl]methyl]-3-phenylsulfanyloxolan-2-one
CID 132534599
(5R)-5-[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-3-phenylsulfanyloxolan-2-one
CID 134872586
(3R,5S)-3-[(18R,19R)-19-(methoxymethoxy)-18-(oxan-2-yloxy)tritriacont-9-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 134977546
(3R,3aS,4R,6aS)-3-methyl-3-phenylsulfanyl-4-tridecyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione
CID 10551373
methyl 2-[(2S,3S,4R)-4-methyl-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
CID 10572613
4-(4-Methylphenyl)sulfanyl-3,9,12-trioxadispiro[4.2.48.25]tetradecan-2-one
CID 11325115
methyl (2E,4S)-7-(oxan-2-yloxy)-1-phenylsulfanyl-4-propan-2-ylcyclodec-2-ene-1-carboxylate
CID 14182666
5-(2,2-Dimethyl-1,3-dioxolan-4-yl)-4-methyl-3-(phenylsulfanylmethyl)oxolan-2-one
CID 18716225
methyl (4S)-7-(oxan-2-yloxy)-1-phenylsulfanyl-4-propan-2-ylcyclodec-2-ene-1-carboxylate
CID 56984328
ethyl 2-[(3R,4R)-3-[acetyloxy(phenylsulfanyl)methyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxolan-2-yl]acetate
CID 59916237

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[(13R)-13-(methoxymethoxy)-13-[(2R,5S)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one?
The IUPAC name of (5S)-3-[(13R)-13-(methoxymethoxy)-13-[(2R,5S)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one (CID 101353667) is (5S)-3-[(13R)-13-(methoxymethoxy)-13-[(2R,5S)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one.
What is the SMILES notation for (5S)-3-[(13R)-13-(methoxymethoxy)-13-[(2R,5S)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one?
The canonical SMILES for (5S)-3-[(13R)-13-(methoxymethoxy)-13-[(2R,5S)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one is CCCCCCCCCCCC[C@H](OCOC)[C@@H]1CC[C@H]([C@@H](CCCCCCCCCCCCC2(Sc3ccccc3)C[C@H](C)OC2=O)OCOC)O1.
What is the InChIKey of (5S)-3-[(13R)-13-(methoxymethoxy)-13-[(2R,5S)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one?
The InChIKey is WOLXRHSDQIKWCQ-CHQCGRFNSA-N. The full InChI is InChI=1S/C45H78O7S/c1-5-6-7-8-9-10-13-16-19-25-30-40(49-36-47-3)42-32-33-43(52-42)41(50-37-48-4)31-26-20-17-14-11-12-15-18-21-27-34-45(35-38(2)51-44(45)46)53-39-28-23-22-24-29-39/h22-24,28-29,38,40-43H,5-21,25-27,30-37H2,1-4H3/t38-,40-,41+,42-,43+,45?/m0/s1.
What are the key properties of (5S)-3-[(13R)-13-(methoxymethoxy)-13-[(2R,5S)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one?
(5S)-3-[(13R)-13-(methoxymethoxy)-13-[(2R,5S)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one has a molecular weight of 763.18 g/mol, XLogP of 12.37, 34 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[(13R)-13-(methoxymethoxy)-13-[(2R,5S)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one is sourced from PubChem (CID 101353667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).