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

C41H70O5S — CID 10865318

IUPAC(3R,5S)-3-[(13R)-13-hydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one
SMILESCCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCCCCCCCCCCC[C@@]2(Sc3ccccc3)C[C@H](C)OC2=O)O1
InChIInChI=1S/C41H70O5S/c1-3-4-5-6-7-8-11-14-17-23-28-36(42)38-30-31-39(46-38)37(43)29-24-18-15-12-9-10-13-16-19-25-32-41(33-34(2)45-40(41)44)47-35-26-21-20-22-27-35/h20-22,26-27,34,36-39,42-43H,3-19,23-25,28-33H2,1-2H3/t34-,36+,37+,38+,39+,41+/m0/s1
InChIKeyUDOFROAIZYUHCB-OPCYNHCASA-N
MW675.07 g/mol
LogP11.11
Rot. Bonds28

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

(3R,5S)-3-[(13R)-13-hydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one (PubChem CID 10865318) has the molecular formula C41H70O5S and a molecular weight of 675.07 g/mol. Its IUPAC name is (3R,5S)-3-[(13R)-13-hydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one.

Molecular Properties

Compound Name(3R,5S)-3-[(13R)-13-hydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one
PubChem CID10865318
Molecular FormulaC41H70O5S
Molecular Weight675.07 g/mol
Exact Mass674.49
IUPAC Name(3R,5S)-3-[(13R)-13-hydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one
SMILESCCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCCCCCCCCCCC[C@@]2(Sc3ccccc3)C[C@H](C)OC2=O)O1
InChIInChI=1S/C41H70O5S/c1-3-4-5-6-7-8-11-14-17-23-28-36(42)38-30-31-39(46-38)37(43)29-24-18-15-12-9-10-13-16-19-25-32-41(33-34(2)45-40(41)44)47-35-26-21-20-22-27-35/h20-22,26-27,34,36-39,42-43H,3-19,23-25,28-33H2,1-2H3/t34-,36+,37+,38+,39+,41+/m0/s1
InChIKeyUDOFROAIZYUHCB-OPCYNHCASA-N
XLogP11.11
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.07
LogP ≤ 511.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,5S)-3-[(13R)-13-hydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one with MolForge

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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
trans-(2S,4S)-2-[(2S,13S)-13-hydroxy-13-[(2S,5S)-5-[(2S,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-2-methyltrideca-8,10-diynyl]-4-methyl-2-phenylsulfanylcyclopentan-1-one
CID 134901233
tert-butyl 6-[(1R,5S)-1-(benzenesulfinyl)-5-hydroxycyclopent-2-en-1-yl]hexanoate
CID 135048527
S-phenyl (4S)-4-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-4-hydroxypentanethioate
CID 138975873
(5S)-3-[(E,13R)-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-13-hydroxytridec-4-en-6,11-diynyl]-3-phenylsulfanyl-5-(trifluoromethyl)oxolan-2-one
CID 71560531
(5S)-3-[(13R)-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-13-hydroxytridecyl]-3-phenylsulfanyl-5-(trifluoromethyl)oxolan-2-one
CID 71560532
(1S,3R,5R,8E,13S,14R,15R)-14-hydroxy-5,9,13-trimethyl-18-(phenylsulfanylmethyl)-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-en-17-one
CID 45029454
(3R,4R,5R)-4-[(1S)-1,2-dihydroxyethyl]-3-methyl-3-phenylsulfanyl-5-tridecyloxolan-2-one
CID 10527574
(2R,3S,4R)-4-methyl-5-oxo-4-phenylsulfanyl-2-tridecyloxolane-3-carboxylic acid
CID 10550816
2-[(2R,3R,4S)-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetic acid
CID 10570802

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-[(13R)-13-hydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one?
The IUPAC name of (3R,5S)-3-[(13R)-13-hydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one (CID 10865318) is (3R,5S)-3-[(13R)-13-hydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one.
What is the SMILES notation for (3R,5S)-3-[(13R)-13-hydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one?
The canonical SMILES for (3R,5S)-3-[(13R)-13-hydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one is CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCCCCCCCCCCC[C@@]2(Sc3ccccc3)C[C@H](C)OC2=O)O1.
What is the InChIKey of (3R,5S)-3-[(13R)-13-hydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one?
The InChIKey is UDOFROAIZYUHCB-OPCYNHCASA-N. The full InChI is InChI=1S/C41H70O5S/c1-3-4-5-6-7-8-11-14-17-23-28-36(42)38-30-31-39(46-38)37(43)29-24-18-15-12-9-10-13-16-19-25-32-41(33-34(2)45-40(41)44)47-35-26-21-20-22-27-35/h20-22,26-27,34,36-39,42-43H,3-19,23-25,28-33H2,1-2H3/t34-,36+,37+,38+,39+,41+/m0/s1.
What are the key properties of (3R,5S)-3-[(13R)-13-hydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one?
(3R,5S)-3-[(13R)-13-hydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one has a molecular weight of 675.07 g/mol, XLogP of 11.11, 28 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-[(13R)-13-hydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one is sourced from PubChem (CID 10865318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).