2-[(4,5-dimethyl-8-tricyclo[5.2.1.02,6]decanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;(3-methoxy-3-oxopropyl) 4,5-dimethyltricyclo[5.2.1.02,6]decane-8-carboxylate;methyl 3-acetyloxy-3-(4,5-dimethyl-8-tricyclo[5.2.1.02,6]decanyl)propanoate

C51H76F6O9 — CID 159662695

About 2-[(4,5-dimethyl-8-tricyclo[5.2.1.02,6]decanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;(3-methoxy-3-oxopropyl) 4,5-dimethyltricyclo[5.2.1.02,6]decane-8-carboxylate;methyl 3-acetyloxy-3-(4,5-dimethyl-8-tricyclo[5.2.1.02,6]decanyl)propanoate

2-[(4,5-dimethyl-8-tricyclo[5.2.1.02,6]decanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;(3-methoxy-3-oxopropyl) 4,5-dimethyltricyclo[5.2.1.02,6]decane-8-carboxylate;methyl 3-acetyloxy-3-(4,5-dimethyl-8-tricyclo[5.2.1.02,6]decanyl)propanoate (PubChem CID 159662695) has the molecular formula C51H76F6O9 and a molecular weight of 947.15 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-8-tricyclo[5.2.1.02,6]decanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;(3-methoxy-3-oxopropyl) 4,5-dimethyltricyclo[5.2.1.02,6]decane-8-carboxylate;methyl 3-acetyloxy-3-(4,5-dimethyl-8-tricyclo[5.2.1.02,6]decanyl)propanoate.

Molecular Properties

• Compound Name: 2-[(4,5-dimethyl-8-tricyclo[5.2.1.02,6]decanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;(3-methoxy-3-oxopropyl) 4,5-dimethyltricyclo[5.2.1.02,6]decane-8-carboxylate;methyl 3-acetyloxy-3-(4,5-dimethyl-8-tricyclo[5.2.1.02,6]decanyl)propanoate
• PubChem CID: 159662695
• Molecular Formula: C51H76F6O9
• Molecular Weight: 947.15 g/mol
• Exact Mass: 946.54
• IUPAC Name: 2-[(4,5-dimethyl-8-tricyclo[5.2.1.02,6]decanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;(3-methoxy-3-oxopropyl) 4,5-dimethyltricyclo[5.2.1.02,6]decane-8-carboxylate;methyl 3-acetyloxy-3-(4,5-dimethyl-8-tricyclo[5.2.1.02,6]decanyl)propanoate
• SMILES: CC1CC2C3CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C3)C2C1C.COC(=O)CC(OC(C)=O)C1CC2CC1C1C(C)C(C)CC21.COC(=O)CCOC(=O)C1CC2CC1C1C(C)C(C)CC21
• InChI: InChI=1S/C18H28O4.C17H26O4.C16H22F6O/c1-9-5-13-12-6-14(15(7-12)18(13)10(9)2)16(22-11(3)19)8-17(20)21-4;1-9-6-12-11-7-13(16(12)10(9)2)14(8-11)17(19)21-5-4-15(18)20-3;1-7-3-11-9-4-10(12(5-9)13(11)8(7)2)6-14(23,15(17,18)19)16(20,21)22/h9-10,12-16,18H,5-8H2,1-4H3;9-14,16H,4-8H2,1-3H3;7-13,23H,3-6H2,1-2H3
• InChIKey: MSZZXZGXCZEQRM-UHFFFAOYSA-N
• XLogP: 10.50
• TPSA: 125.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	947.15
LogP ≤ 5	10.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-8-tricyclo[5.2.1.02,6]decanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;(3-methoxy-3-oxopropyl) 4,5-dimethyltricyclo[5.2.1.02,6]decane-8-carboxylate;methyl 3-acetyloxy-3-(4,5-dimethyl-8-tricyclo[5.2.1.02,6]decanyl)propanoate?

The IUPAC name of 2-[(4,5-dimethyl-8-tricyclo[5.2.1.02,6]decanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;(3-methoxy-3-oxopropyl) 4,5-dimethyltricyclo[5.2.1.02,6]decane-8-carboxylate;methyl 3-acetyloxy-3-(4,5-dimethyl-8-tricyclo[5.2.1.02,6]decanyl)propanoate (CID 159662695) is 2-[(4,5-dimethyl-8-tricyclo[5.2.1.02,6]decanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;(3-methoxy-3-oxopropyl) 4,5-dimethyltricyclo[5.2.1.02,6]decane-8-carboxylate;methyl 3-acetyloxy-3-(4,5-dimethyl-8-tricyclo[5.2.1.02,6]decanyl)propanoate.

What is the SMILES notation for 2-[(4,5-dimethyl-8-tricyclo[5.2.1.02,6]decanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;(3-methoxy-3-oxopropyl) 4,5-dimethyltricyclo[5.2.1.02,6]decane-8-carboxylate;methyl 3-acetyloxy-3-(4,5-dimethyl-8-tricyclo[5.2.1.02,6]decanyl)propanoate?

The canonical SMILES for 2-[(4,5-dimethyl-8-tricyclo[5.2.1.02,6]decanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;(3-methoxy-3-oxopropyl) 4,5-dimethyltricyclo[5.2.1.02,6]decane-8-carboxylate;methyl 3-acetyloxy-3-(4,5-dimethyl-8-tricyclo[5.2.1.02,6]decanyl)propanoate is CC1CC2C3CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C3)C2C1C.COC(=O)CC(OC(C)=O)C1CC2CC1C1C(C)C(C)CC21.COC(=O)CCOC(=O)C1CC2CC1C1C(C)C(C)CC21.

What is the InChIKey of 2-[(4,5-dimethyl-8-tricyclo[5.2.1.02,6]decanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;(3-methoxy-3-oxopropyl) 4,5-dimethyltricyclo[5.2.1.02,6]decane-8-carboxylate;methyl 3-acetyloxy-3-(4,5-dimethyl-8-tricyclo[5.2.1.02,6]decanyl)propanoate?

The InChIKey is MSZZXZGXCZEQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4.C17H26O4.C16H22F6O/c1-9-5-13-12-6-14(15(7-12)18(13)10(9)2)16(22-11(3)19)8-17(20)21-4;1-9-6-12-11-7-13(16(12)10(9)2)14(8-11)17(19)21-5-4-15(18)20-3;1-7-3-11-9-4-10(12(5-9)13(11)8(7)2)6-14(23,15(17,18)19)16(20,21)22/h9-10,12-16,18H,5-8H2,1-4H3;9-14,16H,4-8H2,1-3H3;7-13,23H,3-6H2,1-2H3.

What are the key properties of 2-[(4,5-dimethyl-8-tricyclo[5.2.1.02,6]decanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;(3-methoxy-3-oxopropyl) 4,5-dimethyltricyclo[5.2.1.02,6]decane-8-carboxylate;methyl 3-acetyloxy-3-(4,5-dimethyl-8-tricyclo[5.2.1.02,6]decanyl)propanoate?

2-[(4,5-dimethyl-8-tricyclo[5.2.1.02,6]decanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;(3-methoxy-3-oxopropyl) 4,5-dimethyltricyclo[5.2.1.02,6]decane-8-carboxylate;methyl 3-acetyloxy-3-(4,5-dimethyl-8-tricyclo[5.2.1.02,6]decanyl)propanoate has a molecular weight of 947.15 g/mol, XLogP of 10.50, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4,5-dimethyl-8-tricyclo[5.2.1.02,6]decanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;(3-methoxy-3-oxopropyl) 4,5-dimethyltricyclo[5.2.1.02,6]decane-8-carboxylate;methyl 3-acetyloxy-3-(4,5-dimethyl-8-tricyclo[5.2.1.02,6]decanyl)propanoate is sourced from PubChem (CID 159662695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).