3-[[(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]sulfanyl]propyl tert-butylsulfanylformate

C23H38O6S2 — CID 66545957

About 3-[[(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]sulfanyl]propyl tert-butylsulfanylformate

3-[[(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]sulfanyl]propyl tert-butylsulfanylformate (PubChem CID 66545957) has the molecular formula C23H38O6S2 and a molecular weight of 474.69 g/mol. Its IUPAC name is 3-[[(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]sulfanyl]propyl tert-butylsulfanylformate.

Molecular Properties

• Compound Name: 3-[[(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]sulfanyl]propyl tert-butylsulfanylformate
• PubChem CID: 66545957
• Molecular Formula: C23H38O6S2
• Molecular Weight: 474.69 g/mol
• Exact Mass: 474.21
• IUPAC Name: 3-[[(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]sulfanyl]propyl tert-butylsulfanylformate
• SMILES: C[C@H]1[C@H](SCCCOC(=O)SC(C)(C)C)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
• InChI: InChI=1S/C23H38O6S2/c1-14-8-9-17-15(2)18(30-13-7-12-25-20(24)31-21(3,4)5)26-19-23(17)16(14)10-11-22(6,27-19)28-29-23/h14-19H,7-13H2,1-6H3/t14-,15-,16+,17+,18+,19-,22-,23-/m1/s1
• InChIKey: JFKWCHFMQMJRKX-UDOCLWLFSA-N
• XLogP: 5.99
• TPSA: 63.22 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.69
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]sulfanyl]propyl tert-butylsulfanylformate?

The IUPAC name of 3-[[(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]sulfanyl]propyl tert-butylsulfanylformate (CID 66545957) is 3-[[(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]sulfanyl]propyl tert-butylsulfanylformate.

What is the SMILES notation for 3-[[(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]sulfanyl]propyl tert-butylsulfanylformate?

The canonical SMILES for 3-[[(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]sulfanyl]propyl tert-butylsulfanylformate is C[C@H]1[C@H](SCCCOC(=O)SC(C)(C)C)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.

What is the InChIKey of 3-[[(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]sulfanyl]propyl tert-butylsulfanylformate?

The InChIKey is JFKWCHFMQMJRKX-UDOCLWLFSA-N. The full InChI is InChI=1S/C23H38O6S2/c1-14-8-9-17-15(2)18(30-13-7-12-25-20(24)31-21(3,4)5)26-19-23(17)16(14)10-11-22(6,27-19)28-29-23/h14-19H,7-13H2,1-6H3/t14-,15-,16+,17+,18+,19-,22-,23-/m1/s1.

What are the key properties of 3-[[(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]sulfanyl]propyl tert-butylsulfanylformate?

3-[[(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]sulfanyl]propyl tert-butylsulfanylformate has a molecular weight of 474.69 g/mol, XLogP of 5.99, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]sulfanyl]propyl tert-butylsulfanylformate is sourced from PubChem (CID 66545957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).