1,1,1,3,3,3-hexafluoropropan-2-yl 2-[2-[(4-tert-butylcyclohexanecarbonyl)oxymethyl]-2-methylbutanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C29H38F6O8 — CID 58040829

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 2-[2-[(4-tert-butylcyclohexanecarbonyl)oxymethyl]-2-methylbutanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCCC(C)(COC(=O)C1CCC(C(C)(C)C)CC1)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C29H38F6O8/c1-6-27(5,12-40-21(36)13-7-9-14(10-8-13)26(2,3)4)25(39)42-20-16-11-15-17(22(37)41-19(15)20)18(16)23(38)43-24(28(30,31)32)29(33,34)35/h13-20,24H,6-12H2,1-5H3
InChIKeyYXVIFCJAUXDZKJ-UHFFFAOYSA-N
MW628.60 g/mol
LogP5.55
Rot. Bonds8

About 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[2-[(4-tert-butylcyclohexanecarbonyl)oxymethyl]-2-methylbutanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 2-[2-[(4-tert-butylcyclohexanecarbonyl)oxymethyl]-2-methylbutanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 58040829) has the molecular formula C29H38F6O8 and a molecular weight of 628.60 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[2-[(4-tert-butylcyclohexanecarbonyl)oxymethyl]-2-methylbutanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-[2-[(4-tert-butylcyclohexanecarbonyl)oxymethyl]-2-methylbutanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID58040829
Molecular FormulaC29H38F6O8
Molecular Weight628.60 g/mol
Exact Mass628.25
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-[2-[(4-tert-butylcyclohexanecarbonyl)oxymethyl]-2-methylbutanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCCC(C)(COC(=O)C1CCC(C(C)(C)C)CC1)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C29H38F6O8/c1-6-27(5,12-40-21(36)13-7-9-14(10-8-13)26(2,3)4)25(39)42-20-16-11-15-17(22(37)41-19(15)20)18(16)23(38)43-24(28(30,31)32)29(33,34)35/h13-20,24H,6-12H2,1-5H3
InChIKeyYXVIFCJAUXDZKJ-UHFFFAOYSA-N
XLogP5.55
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.60
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[2-[(4-tert-butylcyclohexanecarbonyl)oxymethyl]-2-methylbutanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[2-[(4-tert-butylcyclohexanecarbonyl)oxymethyl]-2-methylbutanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[2-[(4-tert-butylcyclohexanecarbonyl)oxymethyl]-2-methylbutanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 58040829) is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[2-[(4-tert-butylcyclohexanecarbonyl)oxymethyl]-2-methylbutanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[2-[(4-tert-butylcyclohexanecarbonyl)oxymethyl]-2-methylbutanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[2-[(4-tert-butylcyclohexanecarbonyl)oxymethyl]-2-methylbutanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is CCC(C)(COC(=O)C1CCC(C(C)(C)C)CC1)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[2-[(4-tert-butylcyclohexanecarbonyl)oxymethyl]-2-methylbutanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is YXVIFCJAUXDZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F6O8/c1-6-27(5,12-40-21(36)13-7-9-14(10-8-13)26(2,3)4)25(39)42-20-16-11-15-17(22(37)41-19(15)20)18(16)23(38)43-24(28(30,31)32)29(33,34)35/h13-20,24H,6-12H2,1-5H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[2-[(4-tert-butylcyclohexanecarbonyl)oxymethyl]-2-methylbutanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 2-[2-[(4-tert-butylcyclohexanecarbonyl)oxymethyl]-2-methylbutanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 628.60 g/mol, XLogP of 5.55, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[2-[(4-tert-butylcyclohexanecarbonyl)oxymethyl]-2-methylbutanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 58040829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).