[(3aS,4R,7aR)-5-(2-hydroxy-2-methylpropyl)-3a,6,7a-trimethyl-2,3,4,7-tetrahydro-1H-inden-4-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C26H35F3O4 — CID 162817094

IUPAC[(3aS,4R,7aR)-5-(2-hydroxy-2-methylpropyl)-3a,6,7a-trimethyl-2,3,4,7-tetrahydro-1H-inden-4-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCOC(C(=O)O[C@@H]1C(CC(C)(C)O)=C(C)C[C@@]2(C)CCC[C@]12C)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C26H35F3O4/c1-17-15-23(4)13-10-14-24(23,5)20(19(17)16-22(2,3)31)33-21(30)25(32-6,26(27,28)29)18-11-8-7-9-12-18/h7-9,11-12,20,31H,10,13-16H2,1-6H3/t20-,23-,24-,25?/m1/s1
InChIKeyRWQNFGJJVUEJCS-ONPWFUERSA-N
MW468.56 g/mol
LogP6.08
Rot. Bonds6

About [(3aS,4R,7aR)-5-(2-hydroxy-2-methylpropyl)-3a,6,7a-trimethyl-2,3,4,7-tetrahydro-1H-inden-4-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(3aS,4R,7aR)-5-(2-hydroxy-2-methylpropyl)-3a,6,7a-trimethyl-2,3,4,7-tetrahydro-1H-inden-4-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 162817094) has the molecular formula C26H35F3O4 and a molecular weight of 468.56 g/mol. Its IUPAC name is [(3aS,4R,7aR)-5-(2-hydroxy-2-methylpropyl)-3a,6,7a-trimethyl-2,3,4,7-tetrahydro-1H-inden-4-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(3aS,4R,7aR)-5-(2-hydroxy-2-methylpropyl)-3a,6,7a-trimethyl-2,3,4,7-tetrahydro-1H-inden-4-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID162817094
Molecular FormulaC26H35F3O4
Molecular Weight468.56 g/mol
Exact Mass468.25
IUPAC Name[(3aS,4R,7aR)-5-(2-hydroxy-2-methylpropyl)-3a,6,7a-trimethyl-2,3,4,7-tetrahydro-1H-inden-4-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCOC(C(=O)O[C@@H]1C(CC(C)(C)O)=C(C)C[C@@]2(C)CCC[C@]12C)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C26H35F3O4/c1-17-15-23(4)13-10-14-24(23,5)20(19(17)16-22(2,3)31)33-21(30)25(32-6,26(27,28)29)18-11-8-7-9-12-18/h7-9,11-12,20,31H,10,13-16H2,1-6H3/t20-,23-,24-,25?/m1/s1
InChIKeyRWQNFGJJVUEJCS-ONPWFUERSA-N
XLogP6.08
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.56
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,7aR)-5-(2-hydroxy-2-methylpropyl)-3a,6,7a-trimethyl-2,3,4,7-tetrahydro-1H-inden-4-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(3aS,4R,7aR)-5-(2-hydroxy-2-methylpropyl)-3a,6,7a-trimethyl-2,3,4,7-tetrahydro-1H-inden-4-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 162817094) is [(3aS,4R,7aR)-5-(2-hydroxy-2-methylpropyl)-3a,6,7a-trimethyl-2,3,4,7-tetrahydro-1H-inden-4-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(3aS,4R,7aR)-5-(2-hydroxy-2-methylpropyl)-3a,6,7a-trimethyl-2,3,4,7-tetrahydro-1H-inden-4-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(3aS,4R,7aR)-5-(2-hydroxy-2-methylpropyl)-3a,6,7a-trimethyl-2,3,4,7-tetrahydro-1H-inden-4-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is COC(C(=O)O[C@@H]1C(CC(C)(C)O)=C(C)C[C@@]2(C)CCC[C@]12C)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(3aS,4R,7aR)-5-(2-hydroxy-2-methylpropyl)-3a,6,7a-trimethyl-2,3,4,7-tetrahydro-1H-inden-4-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is RWQNFGJJVUEJCS-ONPWFUERSA-N. The full InChI is InChI=1S/C26H35F3O4/c1-17-15-23(4)13-10-14-24(23,5)20(19(17)16-22(2,3)31)33-21(30)25(32-6,26(27,28)29)18-11-8-7-9-12-18/h7-9,11-12,20,31H,10,13-16H2,1-6H3/t20-,23-,24-,25?/m1/s1.
What are the key properties of [(3aS,4R,7aR)-5-(2-hydroxy-2-methylpropyl)-3a,6,7a-trimethyl-2,3,4,7-tetrahydro-1H-inden-4-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(3aS,4R,7aR)-5-(2-hydroxy-2-methylpropyl)-3a,6,7a-trimethyl-2,3,4,7-tetrahydro-1H-inden-4-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 468.56 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,7aR)-5-(2-hydroxy-2-methylpropyl)-3a,6,7a-trimethyl-2,3,4,7-tetrahydro-1H-inden-4-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 162817094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).