2-[2-[[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxycarbonyloxy]ethyldisulfanyl]ethyl acetate

C22H34O9S2 — CID 58607892

About 2-[2-[[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxycarbonyloxy]ethyldisulfanyl]ethyl acetate

2-[2-[[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxycarbonyloxy]ethyldisulfanyl]ethyl acetate (PubChem CID 58607892) has the molecular formula C22H34O9S2 and a molecular weight of 506.64 g/mol. Its IUPAC name is 2-[2-[[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxycarbonyloxy]ethyldisulfanyl]ethyl acetate.

Molecular Properties

• Compound Name: 2-[2-[[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxycarbonyloxy]ethyldisulfanyl]ethyl acetate
• PubChem CID: 58607892
• Molecular Formula: C22H34O9S2
• Molecular Weight: 506.64 g/mol
• Exact Mass: 506.16
• IUPAC Name: 2-[2-[[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxycarbonyloxy]ethyldisulfanyl]ethyl acetate
• SMILES: CC(=O)OCCSSCCOC(=O)OC1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3
• InChI: InChI=1S/C22H34O9S2/c1-13-5-6-17-14(2)18(28-20(24)26-10-12-33-32-11-9-25-15(3)23)27-19-22(17)16(13)7-8-21(4,29-19)30-31-22/h13-14,16-19H,5-12H2,1-4H3/t13-,14-,16+,17+,18?,19-,21+,22-/m1/s1
• InChIKey: ZNERMTNEENLPFX-KXONKXEQSA-N
• XLogP: 4.29
• TPSA: 98.75 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.64
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxycarbonyloxy]ethyldisulfanyl]ethyl acetate?

The IUPAC name of 2-[2-[[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxycarbonyloxy]ethyldisulfanyl]ethyl acetate (CID 58607892) is 2-[2-[[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxycarbonyloxy]ethyldisulfanyl]ethyl acetate.

What is the SMILES notation for 2-[2-[[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxycarbonyloxy]ethyldisulfanyl]ethyl acetate?

The canonical SMILES for 2-[2-[[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxycarbonyloxy]ethyldisulfanyl]ethyl acetate is CC(=O)OCCSSCCOC(=O)OC1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3.

What is the InChIKey of 2-[2-[[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxycarbonyloxy]ethyldisulfanyl]ethyl acetate?

The InChIKey is ZNERMTNEENLPFX-KXONKXEQSA-N. The full InChI is InChI=1S/C22H34O9S2/c1-13-5-6-17-14(2)18(28-20(24)26-10-12-33-32-11-9-25-15(3)23)27-19-22(17)16(13)7-8-21(4,29-19)30-31-22/h13-14,16-19H,5-12H2,1-4H3/t13-,14-,16+,17+,18?,19-,21+,22-/m1/s1.

What are the key properties of 2-[2-[[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxycarbonyloxy]ethyldisulfanyl]ethyl acetate?

2-[2-[[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxycarbonyloxy]ethyldisulfanyl]ethyl acetate has a molecular weight of 506.64 g/mol, XLogP of 4.29, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxycarbonyloxy]ethyldisulfanyl]ethyl acetate is sourced from PubChem (CID 58607892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).