(5S)-3-(benzenesulfinyl)-3-[(13S)-13-hydroxy-13-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]tridecyl]-5-methyloxolan-2-one

C39H66O6S — CID 10032346

IUPAC(5S)-3-(benzenesulfinyl)-3-[(13S)-13-hydroxy-13-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]tridecyl]-5-methyloxolan-2-one
SMILESCCCCCCCCCC[C@@H](O)[C@H]1CC[C@@H]([C@@H](O)CCCCCCCCCCCCC2(S(=O)c3ccccc3)C[C@H](C)OC2=O)O1
InChIInChI=1S/C39H66O6S/c1-3-4-5-6-7-12-15-21-26-34(40)36-28-29-37(45-36)35(41)27-22-16-13-10-8-9-11-14-17-23-30-39(31-32(2)44-38(39)42)46(43)33-24-19-18-20-25-33/h18-20,24-25,32,34-37,40-41H,3-17,21-23,26-31H2,1-2H3/t32-,34+,35-,36+,37-,39?,46?/m0/s1
InChIKeyDALIAPCOZZWIMT-ZQXPXCORSA-N
MW663.02 g/mol
LogP9.35
Rot. Bonds26

About (5S)-3-(benzenesulfinyl)-3-[(13S)-13-hydroxy-13-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]tridecyl]-5-methyloxolan-2-one

(5S)-3-(benzenesulfinyl)-3-[(13S)-13-hydroxy-13-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]tridecyl]-5-methyloxolan-2-one (PubChem CID 10032346) has the molecular formula C39H66O6S and a molecular weight of 663.02 g/mol. Its IUPAC name is (5S)-3-(benzenesulfinyl)-3-[(13S)-13-hydroxy-13-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]tridecyl]-5-methyloxolan-2-one.

Molecular Properties

Compound Name(5S)-3-(benzenesulfinyl)-3-[(13S)-13-hydroxy-13-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]tridecyl]-5-methyloxolan-2-one
PubChem CID10032346
Molecular FormulaC39H66O6S
Molecular Weight663.02 g/mol
Exact Mass662.46
IUPAC Name(5S)-3-(benzenesulfinyl)-3-[(13S)-13-hydroxy-13-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]tridecyl]-5-methyloxolan-2-one
SMILESCCCCCCCCCC[C@@H](O)[C@H]1CC[C@@H]([C@@H](O)CCCCCCCCCCCCC2(S(=O)c3ccccc3)C[C@H](C)OC2=O)O1
InChIInChI=1S/C39H66O6S/c1-3-4-5-6-7-12-15-21-26-34(40)36-28-29-37(45-36)35(41)27-22-16-13-10-8-9-11-14-17-23-30-39(31-32(2)44-38(39)42)46(43)33-24-19-18-20-25-33/h18-20,24-25,32,34-37,40-41H,3-17,21-23,26-31H2,1-2H3/t32-,34+,35-,36+,37-,39?,46?/m0/s1
InChIKeyDALIAPCOZZWIMT-ZQXPXCORSA-N
XLogP9.35
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.02
LogP ≤ 59.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5S)-3-(benzenesulfinyl)-3-[(13S)-13-hydroxy-13-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]tridecyl]-5-methyloxolan-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
(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-hydroxyethyl)-3-prop-2-enyl-5-propyloxolan-2-one
CID 11394036
(3S,4R,5R)-3-(benzenesulfonyl)-3,4-bis(prop-2-enyl)-5-propyloxolan-2-one
CID 11739536
(3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-(2-hydroxyethyl)-5-propyloxolan-2-one
CID 44580243
(3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-prop-2-enyl-5-propyloxolan-2-one
CID 44580244
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
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
methyl (4R)-4-[(5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-(4-methylphenyl)sulfonylbutanoate
CID 134916364
tert-butyl 6-[(1R,5S)-1-(benzenesulfinyl)-5-hydroxycyclopent-2-en-1-yl]hexanoate
CID 135048527
(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
(3R,4R,5R)-4-[(1S)-1,2-dihydroxyethyl]-3-methyl-3-phenylsulfanyl-5-tridecyloxolan-2-one
CID 10527574

Frequently Asked Questions

What is the IUPAC name of (5S)-3-(benzenesulfinyl)-3-[(13S)-13-hydroxy-13-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]tridecyl]-5-methyloxolan-2-one?
The IUPAC name of (5S)-3-(benzenesulfinyl)-3-[(13S)-13-hydroxy-13-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]tridecyl]-5-methyloxolan-2-one (CID 10032346) is (5S)-3-(benzenesulfinyl)-3-[(13S)-13-hydroxy-13-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]tridecyl]-5-methyloxolan-2-one.
What is the SMILES notation for (5S)-3-(benzenesulfinyl)-3-[(13S)-13-hydroxy-13-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]tridecyl]-5-methyloxolan-2-one?
The canonical SMILES for (5S)-3-(benzenesulfinyl)-3-[(13S)-13-hydroxy-13-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]tridecyl]-5-methyloxolan-2-one is CCCCCCCCCC[C@@H](O)[C@H]1CC[C@@H]([C@@H](O)CCCCCCCCCCCCC2(S(=O)c3ccccc3)C[C@H](C)OC2=O)O1.
What is the InChIKey of (5S)-3-(benzenesulfinyl)-3-[(13S)-13-hydroxy-13-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]tridecyl]-5-methyloxolan-2-one?
The InChIKey is DALIAPCOZZWIMT-ZQXPXCORSA-N. The full InChI is InChI=1S/C39H66O6S/c1-3-4-5-6-7-12-15-21-26-34(40)36-28-29-37(45-36)35(41)27-22-16-13-10-8-9-11-14-17-23-30-39(31-32(2)44-38(39)42)46(43)33-24-19-18-20-25-33/h18-20,24-25,32,34-37,40-41H,3-17,21-23,26-31H2,1-2H3/t32-,34+,35-,36+,37-,39?,46?/m0/s1.
What are the key properties of (5S)-3-(benzenesulfinyl)-3-[(13S)-13-hydroxy-13-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]tridecyl]-5-methyloxolan-2-one?
(5S)-3-(benzenesulfinyl)-3-[(13S)-13-hydroxy-13-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]tridecyl]-5-methyloxolan-2-one has a molecular weight of 663.02 g/mol, XLogP of 9.35, 26 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(benzenesulfinyl)-3-[(13S)-13-hydroxy-13-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]tridecyl]-5-methyloxolan-2-one is sourced from PubChem (CID 10032346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).