[5-(3-hydroxy-3-methylbutan-2-yl)oxy-2,5-dimethyl-2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxyhexan-3-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate

C33H53F3O8 — CID 129119040

IUPAC[5-(3-hydroxy-3-methylbutan-2-yl)oxy-2,5-dimethyl-2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxyhexan-3-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
SMILESC=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CC(C)(C)OC(C)C(C)(C)O)C(C)(C)OC(C)C(C)(O)C(F)(F)F)(C3)C2
InChIInChI=1S/C33H53F3O8/c1-19(2)25(37)44-32-15-22-12-23(16-32)14-31(13-22,18-32)26(38)41-24(17-27(5,6)42-20(3)28(7,8)39)29(9,10)43-21(4)30(11,40)33(34,35)36/h20-24,39-40H,1,12-18H2,2-11H3
InChIKeyVXMARWHJAASARP-UHFFFAOYSA-N
MW634.77 g/mol
LogP6.20
Rot. Bonds13

About [5-(3-hydroxy-3-methylbutan-2-yl)oxy-2,5-dimethyl-2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxyhexan-3-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate

[5-(3-hydroxy-3-methylbutan-2-yl)oxy-2,5-dimethyl-2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxyhexan-3-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate (PubChem CID 129119040) has the molecular formula C33H53F3O8 and a molecular weight of 634.77 g/mol. Its IUPAC name is [5-(3-hydroxy-3-methylbutan-2-yl)oxy-2,5-dimethyl-2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxyhexan-3-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate.

Molecular Properties

Compound Name[5-(3-hydroxy-3-methylbutan-2-yl)oxy-2,5-dimethyl-2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxyhexan-3-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
PubChem CID129119040
Molecular FormulaC33H53F3O8
Molecular Weight634.77 g/mol
Exact Mass634.37
IUPAC Name[5-(3-hydroxy-3-methylbutan-2-yl)oxy-2,5-dimethyl-2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxyhexan-3-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
SMILESC=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CC(C)(C)OC(C)C(C)(C)O)C(C)(C)OC(C)C(C)(O)C(F)(F)F)(C3)C2
InChIInChI=1S/C33H53F3O8/c1-19(2)25(37)44-32-15-22-12-23(16-32)14-31(13-22,18-32)26(38)41-24(17-27(5,6)42-20(3)28(7,8)39)29(9,10)43-21(4)30(11,40)33(34,35)36/h20-24,39-40H,1,12-18H2,2-11H3
InChIKeyVXMARWHJAASARP-UHFFFAOYSA-N
XLogP6.20
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.77
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(3-hydroxy-3-methylbutan-2-yl)oxy-2,5-dimethyl-2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxyhexan-3-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate?
The IUPAC name of [5-(3-hydroxy-3-methylbutan-2-yl)oxy-2,5-dimethyl-2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxyhexan-3-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate (CID 129119040) is [5-(3-hydroxy-3-methylbutan-2-yl)oxy-2,5-dimethyl-2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxyhexan-3-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate.
What is the SMILES notation for [5-(3-hydroxy-3-methylbutan-2-yl)oxy-2,5-dimethyl-2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxyhexan-3-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate?
The canonical SMILES for [5-(3-hydroxy-3-methylbutan-2-yl)oxy-2,5-dimethyl-2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxyhexan-3-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate is C=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CC(C)(C)OC(C)C(C)(C)O)C(C)(C)OC(C)C(C)(O)C(F)(F)F)(C3)C2.
What is the InChIKey of [5-(3-hydroxy-3-methylbutan-2-yl)oxy-2,5-dimethyl-2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxyhexan-3-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate?
The InChIKey is VXMARWHJAASARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H53F3O8/c1-19(2)25(37)44-32-15-22-12-23(16-32)14-31(13-22,18-32)26(38)41-24(17-27(5,6)42-20(3)28(7,8)39)29(9,10)43-21(4)30(11,40)33(34,35)36/h20-24,39-40H,1,12-18H2,2-11H3.
What are the key properties of [5-(3-hydroxy-3-methylbutan-2-yl)oxy-2,5-dimethyl-2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxyhexan-3-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate?
[5-(3-hydroxy-3-methylbutan-2-yl)oxy-2,5-dimethyl-2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxyhexan-3-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate has a molecular weight of 634.77 g/mol, XLogP of 6.20, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-hydroxy-3-methylbutan-2-yl)oxy-2,5-dimethyl-2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxyhexan-3-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate is sourced from PubChem (CID 129119040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).