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

C36H56O10S — CID 86294850

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

[(1S)-1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl] propan-2-ylsulfanylformate (PubChem CID 86294850) has the molecular formula C36H56O10S and a molecular weight of 680.90 g/mol. Its IUPAC name is [(1S)-1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl] propan-2-ylsulfanylformate.

Molecular Properties

• Compound Name: [(1S)-1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl] propan-2-ylsulfanylformate
• PubChem CID: 86294850
• Molecular Formula: C36H56O10S
• Molecular Weight: 680.90 g/mol
• Exact Mass: 680.36
• IUPAC Name: [(1S)-1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl] propan-2-ylsulfanylformate
• SMILES: CC(C)SC(=O)O[C@@H](C[C@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)[C@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3
• InChI: InChI=1S/C36H56O10S/c1-18(2)47-32(37)39-28(29-22(6)26-12-10-20(4)24-14-16-34(8)42-31(40-29)36(24,26)46-44-34)17-27-21(5)25-11-9-19(3)23-13-15-33(7)41-30(38-27)35(23,25)45-43-33/h18-31H,9-17H2,1-8H3/t19-,20-,21-,22-,23+,24+,25+,26+,27-,28+,29+,30-,31-,33+,34+,35-,36-/m1/s1
• InChIKey: GNRMIWDDFMFCBK-UNEYMVBJSA-N
• XLogP: 7.52
• TPSA: 100.14 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	680.90
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(1S)-1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl] propan-2-ylsulfanylformate (CID 86294850) is [(1S)-1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl] propan-2-ylsulfanylformate.

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

The canonical SMILES for [(1S)-1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl] propan-2-ylsulfanylformate is CC(C)SC(=O)O[C@@H](C[C@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)[C@H]1O[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 [(1S)-1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl] propan-2-ylsulfanylformate?

The InChIKey is GNRMIWDDFMFCBK-UNEYMVBJSA-N. The full InChI is InChI=1S/C36H56O10S/c1-18(2)47-32(37)39-28(29-22(6)26-12-10-20(4)24-14-16-34(8)42-31(40-29)36(24,26)46-44-34)17-27-21(5)25-11-9-19(3)23-13-15-33(7)41-30(38-27)35(23,25)45-43-33/h18-31H,9-17H2,1-8H3/t19-,20-,21-,22-,23+,24+,25+,26+,27-,28+,29+,30-,31-,33+,34+,35-,36-/m1/s1.

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

[(1S)-1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl] propan-2-ylsulfanylformate has a molecular weight of 680.90 g/mol, XLogP of 7.52, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl] propan-2-ylsulfanylformate is sourced from PubChem (CID 86294850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).