[4-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-3-methoxybutyl]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 4-methyl-2-(2-methylpropyl)pentanoate

C30H38F12O11 — CID 90990878

About [4-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-3-methoxybutyl]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 4-methyl-2-(2-methylpropyl)pentanoate

[4-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-3-methoxybutyl]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 4-methyl-2-(2-methylpropyl)pentanoate (PubChem CID 90990878) has the molecular formula C30H38F12O11 and a molecular weight of 802.60 g/mol. Its IUPAC name is [4-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-3-methoxybutyl]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 4-methyl-2-(2-methylpropyl)pentanoate.

Molecular Properties

• Compound Name: [4-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-3-methoxybutyl]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 4-methyl-2-(2-methylpropyl)pentanoate
• PubChem CID: 90990878
• Molecular Formula: C30H38F12O11
• Molecular Weight: 802.60 g/mol
• Exact Mass: 802.22
• IUPAC Name: [4-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-3-methoxybutyl]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 4-methyl-2-(2-methylpropyl)pentanoate
• SMILES: COC(C)(OC(C(F)(F)F)C(F)(F)F)C(CC1(C)OC2OC3C(OC(=O)C(CC(C)C)CC(C)C)C(=O)OC3C2O1)C(=O)OC(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C30H38F12O11/c1-11(2)8-13(9-12(3)4)19(43)48-17-15-16(47-21(17)45)18-22(49-15)52-25(5,51-18)10-14(20(44)50-23(27(31,32)33)28(34,35)36)26(6,46-7)53-24(29(37,38)39)30(40,41)42/h11-18,22-24H,8-10H2,1-7H3
• InChIKey: YQPIQLCZMXLTOC-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 125.05 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	802.60
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-3-methoxybutyl]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 4-methyl-2-(2-methylpropyl)pentanoate?

The IUPAC name of [4-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-3-methoxybutyl]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 4-methyl-2-(2-methylpropyl)pentanoate (CID 90990878) is [4-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-3-methoxybutyl]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 4-methyl-2-(2-methylpropyl)pentanoate.

What is the SMILES notation for [4-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-3-methoxybutyl]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 4-methyl-2-(2-methylpropyl)pentanoate?

The canonical SMILES for [4-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-3-methoxybutyl]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 4-methyl-2-(2-methylpropyl)pentanoate is COC(C)(OC(C(F)(F)F)C(F)(F)F)C(CC1(C)OC2OC3C(OC(=O)C(CC(C)C)CC(C)C)C(=O)OC3C2O1)C(=O)OC(C(F)(F)F)C(F)(F)F.

What is the InChIKey of [4-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-3-methoxybutyl]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 4-methyl-2-(2-methylpropyl)pentanoate?

The InChIKey is YQPIQLCZMXLTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F12O11/c1-11(2)8-13(9-12(3)4)19(43)48-17-15-16(47-21(17)45)18-22(49-15)52-25(5,51-18)10-14(20(44)50-23(27(31,32)33)28(34,35)36)26(6,46-7)53-24(29(37,38)39)30(40,41)42/h11-18,22-24H,8-10H2,1-7H3.

What are the key properties of [4-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-3-methoxybutyl]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 4-methyl-2-(2-methylpropyl)pentanoate?

[4-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-3-methoxybutyl]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 4-methyl-2-(2-methylpropyl)pentanoate has a molecular weight of 802.60 g/mol, XLogP of 6.30, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-3-methoxybutyl]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 4-methyl-2-(2-methylpropyl)pentanoate is sourced from PubChem (CID 90990878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).