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

C39H66O6S — CID 10258844

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

(5S)-3-(benzenesulfinyl)-3-[(13R)-13-hydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]tridecyl]-5-methyloxolan-2-one (PubChem CID 10258844) has the molecular formula C39H66O6S and a molecular weight of 663.02 g/mol. Its IUPAC name is (5S)-3-(benzenesulfinyl)-3-[(13R)-13-hydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]tridecyl]-5-methyloxolan-2-one.

Molecular Properties

• Compound Name: (5S)-3-(benzenesulfinyl)-3-[(13R)-13-hydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]tridecyl]-5-methyloxolan-2-one
• PubChem CID: 10258844
• Molecular Formula: C39H66O6S
• Molecular Weight: 663.02 g/mol
• Exact Mass: 662.46
• IUPAC Name: (5S)-3-(benzenesulfinyl)-3-[(13R)-13-hydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]tridecyl]-5-methyloxolan-2-one
• SMILES: CCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCCCCCCCCCCCC2(S(=O)c3ccccc3)C[C@H](C)OC2=O)O1
• InChI: 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
• InChIKey: DALIAPCOZZWIMT-MWJLYLNYSA-N
• XLogP: 9.35
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 26
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.02
LogP ≤ 5	9.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-3-(benzenesulfinyl)-3-[(13R)-13-hydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]tridecyl]-5-methyloxolan-2-one?

The IUPAC name of (5S)-3-(benzenesulfinyl)-3-[(13R)-13-hydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]tridecyl]-5-methyloxolan-2-one (CID 10258844) is (5S)-3-(benzenesulfinyl)-3-[(13R)-13-hydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]tridecyl]-5-methyloxolan-2-one.

What is the SMILES notation for (5S)-3-(benzenesulfinyl)-3-[(13R)-13-hydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]tridecyl]-5-methyloxolan-2-one?

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

The InChIKey is DALIAPCOZZWIMT-MWJLYLNYSA-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-[(13R)-13-hydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]tridecyl]-5-methyloxolan-2-one?

(5S)-3-(benzenesulfinyl)-3-[(13R)-13-hydroxy-13-[(2R,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-[(13R)-13-hydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]tridecyl]-5-methyloxolan-2-one is sourced from PubChem (CID 10258844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).