(2R,4S,6R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyl-4-(2,2,2-trifluoroethyl)tricyclo[5.4.3.01,8]tetradecan-3-one

C23H37F3O4 — CID 89245601

About (2R,4S,6R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyl-4-(2,2,2-trifluoroethyl)tricyclo[5.4.3.01,8]tetradecan-3-one

(2R,4S,6R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyl-4-(2,2,2-trifluoroethyl)tricyclo[5.4.3.01,8]tetradecan-3-one (PubChem CID 89245601) has the molecular formula C23H37F3O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is (2R,4S,6R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyl-4-(2,2,2-trifluoroethyl)tricyclo[5.4.3.01,8]tetradecan-3-one.

Molecular Properties

• Compound Name: (2R,4S,6R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyl-4-(2,2,2-trifluoroethyl)tricyclo[5.4.3.01,8]tetradecan-3-one
• PubChem CID: 89245601
• Molecular Formula: C23H37F3O4
• Molecular Weight: 434.54 g/mol
• Exact Mass: 434.26
• IUPAC Name: (2R,4S,6R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyl-4-(2,2,2-trifluoroethyl)tricyclo[5.4.3.01,8]tetradecan-3-one
• SMILES: COCO[C@@H]1C[C@@](C)(CC(F)(F)F)C(=O)[C@H](C)C23CCC(OC)C2[C@@]1(C)[C@H](C)CC3
• InChI: InChI=1S/C23H37F3O4/c1-14-7-9-22-10-8-16(29-6)18(22)21(14,4)17(30-13-28-5)11-20(3,12-23(24,25)26)19(27)15(22)2/h14-18H,7-13H2,1-6H3/t14-,15+,16?,17-,18?,20+,21+,22?/m1/s1
• InChIKey: GVEWISZPWVNMNC-OGNCFQTESA-N
• XLogP: 5.39
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.54
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4S,6R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyl-4-(2,2,2-trifluoroethyl)tricyclo[5.4.3.01,8]tetradecan-3-one?

The IUPAC name of (2R,4S,6R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyl-4-(2,2,2-trifluoroethyl)tricyclo[5.4.3.01,8]tetradecan-3-one (CID 89245601) is (2R,4S,6R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyl-4-(2,2,2-trifluoroethyl)tricyclo[5.4.3.01,8]tetradecan-3-one.

What is the SMILES notation for (2R,4S,6R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyl-4-(2,2,2-trifluoroethyl)tricyclo[5.4.3.01,8]tetradecan-3-one?

The canonical SMILES for (2R,4S,6R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyl-4-(2,2,2-trifluoroethyl)tricyclo[5.4.3.01,8]tetradecan-3-one is COCO[C@@H]1C[C@@](C)(CC(F)(F)F)C(=O)[C@H](C)C23CCC(OC)C2[C@@]1(C)[C@H](C)CC3.

What is the InChIKey of (2R,4S,6R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyl-4-(2,2,2-trifluoroethyl)tricyclo[5.4.3.01,8]tetradecan-3-one?

The InChIKey is GVEWISZPWVNMNC-OGNCFQTESA-N. The full InChI is InChI=1S/C23H37F3O4/c1-14-7-9-22-10-8-16(29-6)18(22)21(14,4)17(30-13-28-5)11-20(3,12-23(24,25)26)19(27)15(22)2/h14-18H,7-13H2,1-6H3/t14-,15+,16?,17-,18?,20+,21+,22?/m1/s1.

What are the key properties of (2R,4S,6R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyl-4-(2,2,2-trifluoroethyl)tricyclo[5.4.3.01,8]tetradecan-3-one?

(2R,4S,6R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyl-4-(2,2,2-trifluoroethyl)tricyclo[5.4.3.01,8]tetradecan-3-one has a molecular weight of 434.54 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,6R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyl-4-(2,2,2-trifluoroethyl)tricyclo[5.4.3.01,8]tetradecan-3-one is sourced from PubChem (CID 89245601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).