(2S,3S)-1-[[(1R,4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methoxy]-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butane-2,3-diol

C36H53F3O12 — CID 157113652

About (2S,3S)-1-[[(1R,4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methoxy]-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butane-2,3-diol

(2S,3S)-1-[[(1R,4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methoxy]-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butane-2,3-diol (PubChem CID 157113652) has the molecular formula C36H53F3O12 and a molecular weight of 734.80 g/mol. Its IUPAC name is (2S,3S)-1-[[(1R,4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methoxy]-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butane-2,3-diol.

Molecular Properties

• Compound Name: (2S,3S)-1-[[(1R,4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methoxy]-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butane-2,3-diol
• PubChem CID: 157113652
• Molecular Formula: C36H53F3O12
• Molecular Weight: 734.80 g/mol
• Exact Mass: 734.35
• IUPAC Name: (2S,3S)-1-[[(1R,4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methoxy]-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butane-2,3-diol
• SMILES: C[C@@H]1CC[C@H]2[C@@H](C)[C@@](C)(OC[C@H](O)[C@@H](O)COCC3=C(C(F)(F)F)O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]3[C@@]46OO5)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4
• InChI: InChI=1S/C36H53F3O12/c1-18-7-9-24-20(3)33(6,47-30-34(24)22(18)11-14-32(5,46-30)49-50-34)43-17-27(41)26(40)16-42-15-21-25-10-8-19(2)23-12-13-31(4)45-29(35(23,25)51-48-31)44-28(21)36(37,38)39/h18-20,22-27,29-30,40-41H,7-17H2,1-6H3/t18-,19-,20-,22+,23+,24+,25+,26+,27+,29-,30+,31-,32-,33+,34-,35-/m1/s1
• InChIKey: WOPPEYQGLXJCOJ-BVDDCLMNSA-N
• XLogP: 5.40
• TPSA: 132.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	734.80
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-[[(1R,4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methoxy]-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butane-2,3-diol?

The IUPAC name of (2S,3S)-1-[[(1R,4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methoxy]-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butane-2,3-diol (CID 157113652) is (2S,3S)-1-[[(1R,4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methoxy]-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butane-2,3-diol.

What is the SMILES notation for (2S,3S)-1-[[(1R,4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methoxy]-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butane-2,3-diol?

The canonical SMILES for (2S,3S)-1-[[(1R,4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methoxy]-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butane-2,3-diol is C[C@@H]1CC[C@H]2[C@@H](C)[C@@](C)(OC[C@H](O)[C@@H](O)COCC3=C(C(F)(F)F)O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]3[C@@]46OO5)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4.

What is the InChIKey of (2S,3S)-1-[[(1R,4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methoxy]-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butane-2,3-diol?

The InChIKey is WOPPEYQGLXJCOJ-BVDDCLMNSA-N. The full InChI is InChI=1S/C36H53F3O12/c1-18-7-9-24-20(3)33(6,47-30-34(24)22(18)11-14-32(5,46-30)49-50-34)43-17-27(41)26(40)16-42-15-21-25-10-8-19(2)23-12-13-31(4)45-29(35(23,25)51-48-31)44-28(21)36(37,38)39/h18-20,22-27,29-30,40-41H,7-17H2,1-6H3/t18-,19-,20-,22+,23+,24+,25+,26+,27+,29-,30+,31-,32-,33+,34-,35-/m1/s1.

What are the key properties of (2S,3S)-1-[[(1R,4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methoxy]-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butane-2,3-diol?

(2S,3S)-1-[[(1R,4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methoxy]-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butane-2,3-diol has a molecular weight of 734.80 g/mol, XLogP of 5.40, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-1-[[(1R,4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methoxy]-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butane-2,3-diol is sourced from PubChem (CID 157113652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).