(5S)-3-(benzenesulfinyl)-3-[(15R)-15-hydroxy-15-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]pentadecyl]-5-methyloxolan-2-one

C41H70O6S — CID 10259113

About (5S)-3-(benzenesulfinyl)-3-[(15R)-15-hydroxy-15-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]pentadecyl]-5-methyloxolan-2-one

(5S)-3-(benzenesulfinyl)-3-[(15R)-15-hydroxy-15-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]pentadecyl]-5-methyloxolan-2-one (PubChem CID 10259113) has the molecular formula C41H70O6S and a molecular weight of 691.07 g/mol. Its IUPAC name is (5S)-3-(benzenesulfinyl)-3-[(15R)-15-hydroxy-15-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]pentadecyl]-5-methyloxolan-2-one.

Molecular Properties

• Compound Name: (5S)-3-(benzenesulfinyl)-3-[(15R)-15-hydroxy-15-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]pentadecyl]-5-methyloxolan-2-one
• PubChem CID: 10259113
• Molecular Formula: C41H70O6S
• Molecular Weight: 691.07 g/mol
• Exact Mass: 690.49
• IUPAC Name: (5S)-3-(benzenesulfinyl)-3-[(15R)-15-hydroxy-15-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]pentadecyl]-5-methyloxolan-2-one
• SMILES: CCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCCCCCCCCCCCCCC2(S(=O)c3ccccc3)C[C@H](C)OC2=O)O1
• InChI: InChI=1S/C41H70O6S/c1-3-4-5-6-7-14-17-23-28-36(42)38-30-31-39(47-38)37(43)29-24-18-15-12-10-8-9-11-13-16-19-25-32-41(33-34(2)46-40(41)44)48(45)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?,48?/m0/s1
• InChIKey: BKUKDUCIDKHNTK-BVYSDVLJSA-N
• XLogP: 10.13
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 28
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.07
LogP ≤ 5	10.13
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-[(15R)-15-hydroxy-15-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]pentadecyl]-5-methyloxolan-2-one?

The IUPAC name of (5S)-3-(benzenesulfinyl)-3-[(15R)-15-hydroxy-15-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]pentadecyl]-5-methyloxolan-2-one (CID 10259113) is (5S)-3-(benzenesulfinyl)-3-[(15R)-15-hydroxy-15-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]pentadecyl]-5-methyloxolan-2-one.

What is the SMILES notation for (5S)-3-(benzenesulfinyl)-3-[(15R)-15-hydroxy-15-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]pentadecyl]-5-methyloxolan-2-one?

The canonical SMILES for (5S)-3-(benzenesulfinyl)-3-[(15R)-15-hydroxy-15-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]pentadecyl]-5-methyloxolan-2-one is CCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCCCCCCCCCCCCCC2(S(=O)c3ccccc3)C[C@H](C)OC2=O)O1.

What is the InChIKey of (5S)-3-(benzenesulfinyl)-3-[(15R)-15-hydroxy-15-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]pentadecyl]-5-methyloxolan-2-one?

The InChIKey is BKUKDUCIDKHNTK-BVYSDVLJSA-N. The full InChI is InChI=1S/C41H70O6S/c1-3-4-5-6-7-14-17-23-28-36(42)38-30-31-39(47-38)37(43)29-24-18-15-12-10-8-9-11-13-16-19-25-32-41(33-34(2)46-40(41)44)48(45)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?,48?/m0/s1.

What are the key properties of (5S)-3-(benzenesulfinyl)-3-[(15R)-15-hydroxy-15-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]pentadecyl]-5-methyloxolan-2-one?

(5S)-3-(benzenesulfinyl)-3-[(15R)-15-hydroxy-15-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]pentadecyl]-5-methyloxolan-2-one has a molecular weight of 691.07 g/mol, XLogP of 10.13, 28 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-3-(benzenesulfinyl)-3-[(15R)-15-hydroxy-15-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]pentadecyl]-5-methyloxolan-2-one is sourced from PubChem (CID 10259113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).