[(1R,2S,4R,5R,6S)-5,6-bis(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate;[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;[4-(2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate

C64H111F5O18 — CID 159902757

About [(1R,2S,4R,5R,6S)-5,6-bis(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate;[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;[4-(2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate

[(1R,2S,4R,5R,6S)-5,6-bis(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate;[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;[4-(2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate (PubChem CID 159902757) has the molecular formula C64H111F5O18 and a molecular weight of 1263.56 g/mol. Its IUPAC name is [(1R,2S,4R,5R,6S)-5,6-bis(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate;[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;[4-(2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: [(1R,2S,4R,5R,6S)-5,6-bis(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate;[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;[4-(2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
• PubChem CID: 159902757
• Molecular Formula: C64H111F5O18
• Molecular Weight: 1263.56 g/mol
• Exact Mass: 1262.77
• IUPAC Name: [(1R,2S,4R,5R,6S)-5,6-bis(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate;[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;[4-(2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC1(C)COC(O)(C(F)(F)F)C1(F)F.CCC(C)(C)C(=O)OC1CCC(C(C)(C)O)CC1.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)OCCO.CCC(C)(C)C(=O)O[C@H]1C[C@H]2C[C@@H]1[C@H](C(C)(C)O)[C@@H]2C(C)(C)O
• InChI: InChI=1S/C19H34O4.C15H28O3.C12H17F5O4.C10H16O4.C8H16O3/c1-8-17(2,3)16(20)23-13-10-11-9-12(13)15(19(6,7)22)14(11)18(4,5)21;1-6-14(2,3)13(16)18-12-9-7-11(8-10-12)15(4,5)17;1-5-8(2,3)7(18)21-9(4)6-20-11(19,10(9,13)14)12(15,16)17;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;1-4-8(2,3)7(10)11-6-5-9/h11-15,21-22H,8-10H2,1-7H3;11-12,17H,6-10H2,1-5H3;19H,5-6H2,1-4H3;7H,4-6H2,1-3H3;9H,4-6H2,1-3H3/t11-,12+,13+,14-,15+;;;;/m1..../s1
• InChIKey: NWECVPMZVXDVBU-FEBNQVRZSA-N
• XLogP: 11.32
• TPSA: 268.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1263.56
LogP ≤ 5	11.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R,5R,6S)-5,6-bis(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate;[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;[4-(2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate?

The IUPAC name of [(1R,2S,4R,5R,6S)-5,6-bis(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate;[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;[4-(2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate (CID 159902757) is [(1R,2S,4R,5R,6S)-5,6-bis(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate;[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;[4-(2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate.

What is the SMILES notation for [(1R,2S,4R,5R,6S)-5,6-bis(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate;[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;[4-(2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate?

The canonical SMILES for [(1R,2S,4R,5R,6S)-5,6-bis(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate;[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;[4-(2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1(C)COC(O)(C(F)(F)F)C1(F)F.CCC(C)(C)C(=O)OC1CCC(C(C)(C)O)CC1.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)OCCO.CCC(C)(C)C(=O)O[C@H]1C[C@H]2C[C@@H]1[C@H](C(C)(C)O)[C@@H]2C(C)(C)O.

What is the InChIKey of [(1R,2S,4R,5R,6S)-5,6-bis(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate;[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;[4-(2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate?

The InChIKey is NWECVPMZVXDVBU-FEBNQVRZSA-N. The full InChI is InChI=1S/C19H34O4.C15H28O3.C12H17F5O4.C10H16O4.C8H16O3/c1-8-17(2,3)16(20)23-13-10-11-9-12(13)15(19(6,7)22)14(11)18(4,5)21;1-6-14(2,3)13(16)18-12-9-7-11(8-10-12)15(4,5)17;1-5-8(2,3)7(18)21-9(4)6-20-11(19,10(9,13)14)12(15,16)17;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;1-4-8(2,3)7(10)11-6-5-9/h11-15,21-22H,8-10H2,1-7H3;11-12,17H,6-10H2,1-5H3;19H,5-6H2,1-4H3;7H,4-6H2,1-3H3;9H,4-6H2,1-3H3/t11-,12+,13+,14-,15+;;;;/m1..../s1.

What are the key properties of [(1R,2S,4R,5R,6S)-5,6-bis(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate;[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;[4-(2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate?

[(1R,2S,4R,5R,6S)-5,6-bis(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate;[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;[4-(2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate has a molecular weight of 1263.56 g/mol, XLogP of 11.32, 19 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,4R,5R,6S)-5,6-bis(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate;[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;[4-(2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 159902757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).