2-[5-[2-[2-[2,5-dihydroxy-4-(6-methyl-3a,4,4a,7a,8,8a-hexahydro-[1,3]oxazolo[4,5-f][1,3]benzoxazol-2-yl)cyclohexyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-yl]-5-methylcyclohexane-1,4-diol

C39H52F6N4O8 — CID 140551911

About 2-[5-[2-[2-[2,5-dihydroxy-4-(6-methyl-3a,4,4a,7a,8,8a-hexahydro-[1,3]oxazolo[4,5-f][1,3]benzoxazol-2-yl)cyclohexyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-yl]-5-methylcyclohexane-1,4-diol

2-[5-[2-[2-[2,5-dihydroxy-4-(6-methyl-3a,4,4a,7a,8,8a-hexahydro-[1,3]oxazolo[4,5-f][1,3]benzoxazol-2-yl)cyclohexyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-yl]-5-methylcyclohexane-1,4-diol (PubChem CID 140551911) has the molecular formula C39H52F6N4O8 and a molecular weight of 818.85 g/mol. Its IUPAC name is 2-[5-[2-[2-[2,5-dihydroxy-4-(6-methyl-3a,4,4a,7a,8,8a-hexahydro-[1,3]oxazolo[4,5-f][1,3]benzoxazol-2-yl)cyclohexyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-yl]-5-methylcyclohexane-1,4-diol.

Molecular Properties

• Compound Name: 2-[5-[2-[2-[2,5-dihydroxy-4-(6-methyl-3a,4,4a,7a,8,8a-hexahydro-[1,3]oxazolo[4,5-f][1,3]benzoxazol-2-yl)cyclohexyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-yl]-5-methylcyclohexane-1,4-diol
• PubChem CID: 140551911
• Molecular Formula: C39H52F6N4O8
• Molecular Weight: 818.85 g/mol
• Exact Mass: 818.37
• IUPAC Name: 2-[5-[2-[2-[2,5-dihydroxy-4-(6-methyl-3a,4,4a,7a,8,8a-hexahydro-[1,3]oxazolo[4,5-f][1,3]benzoxazol-2-yl)cyclohexyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-yl]-5-methylcyclohexane-1,4-diol
• SMILES: CC1=NC2CC3N=C(C4CC(O)C(C5=NC6CC(C(C7CCC8OC(C9CC(O)C(C)CC9O)=NC8C7)(C(F)(F)F)C(F)(F)F)CCC6O5)CC4O)OC3CC2O1
• InChI: InChI=1S/C39H52F6N4O8/c1-15-7-27(51)19(10-26(15)50)34-47-22-8-17(3-5-30(22)55-34)37(38(40,41)42,39(43,44)45)18-4-6-31-23(9-18)48-35(56-31)20-11-29(53)21(12-28(20)52)36-49-25-13-24-32(14-33(25)57-36)54-16(2)46-24/h15,17-33,50-53H,3-14H2,1-2H3
• InChIKey: YQDDOVSLZGCLKS-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 167.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.85
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[2-[2,5-dihydroxy-4-(6-methyl-3a,4,4a,7a,8,8a-hexahydro-[1,3]oxazolo[4,5-f][1,3]benzoxazol-2-yl)cyclohexyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-yl]-5-methylcyclohexane-1,4-diol?

The IUPAC name of 2-[5-[2-[2-[2,5-dihydroxy-4-(6-methyl-3a,4,4a,7a,8,8a-hexahydro-[1,3]oxazolo[4,5-f][1,3]benzoxazol-2-yl)cyclohexyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-yl]-5-methylcyclohexane-1,4-diol (CID 140551911) is 2-[5-[2-[2-[2,5-dihydroxy-4-(6-methyl-3a,4,4a,7a,8,8a-hexahydro-[1,3]oxazolo[4,5-f][1,3]benzoxazol-2-yl)cyclohexyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-yl]-5-methylcyclohexane-1,4-diol.

What is the SMILES notation for 2-[5-[2-[2-[2,5-dihydroxy-4-(6-methyl-3a,4,4a,7a,8,8a-hexahydro-[1,3]oxazolo[4,5-f][1,3]benzoxazol-2-yl)cyclohexyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-yl]-5-methylcyclohexane-1,4-diol?

The canonical SMILES for 2-[5-[2-[2-[2,5-dihydroxy-4-(6-methyl-3a,4,4a,7a,8,8a-hexahydro-[1,3]oxazolo[4,5-f][1,3]benzoxazol-2-yl)cyclohexyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-yl]-5-methylcyclohexane-1,4-diol is CC1=NC2CC3N=C(C4CC(O)C(C5=NC6CC(C(C7CCC8OC(C9CC(O)C(C)CC9O)=NC8C7)(C(F)(F)F)C(F)(F)F)CCC6O5)CC4O)OC3CC2O1.

What is the InChIKey of 2-[5-[2-[2-[2,5-dihydroxy-4-(6-methyl-3a,4,4a,7a,8,8a-hexahydro-[1,3]oxazolo[4,5-f][1,3]benzoxazol-2-yl)cyclohexyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-yl]-5-methylcyclohexane-1,4-diol?

The InChIKey is YQDDOVSLZGCLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52F6N4O8/c1-15-7-27(51)19(10-26(15)50)34-47-22-8-17(3-5-30(22)55-34)37(38(40,41)42,39(43,44)45)18-4-6-31-23(9-18)48-35(56-31)20-11-29(53)21(12-28(20)52)36-49-25-13-24-32(14-33(25)57-36)54-16(2)46-24/h15,17-33,50-53H,3-14H2,1-2H3.

What are the key properties of 2-[5-[2-[2-[2,5-dihydroxy-4-(6-methyl-3a,4,4a,7a,8,8a-hexahydro-[1,3]oxazolo[4,5-f][1,3]benzoxazol-2-yl)cyclohexyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-yl]-5-methylcyclohexane-1,4-diol?

2-[5-[2-[2-[2,5-dihydroxy-4-(6-methyl-3a,4,4a,7a,8,8a-hexahydro-[1,3]oxazolo[4,5-f][1,3]benzoxazol-2-yl)cyclohexyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-yl]-5-methylcyclohexane-1,4-diol has a molecular weight of 818.85 g/mol, XLogP of 4.69, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-[2-[2,5-dihydroxy-4-(6-methyl-3a,4,4a,7a,8,8a-hexahydro-[1,3]oxazolo[4,5-f][1,3]benzoxazol-2-yl)cyclohexyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-yl]-5-methylcyclohexane-1,4-diol is sourced from PubChem (CID 140551911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).