[(2R,4aS,5R,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] 3,3,3-trifluoropropanoate

C18H25F3O3 — CID 173134237

IUPAC[(2R,4aS,5R,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] 3,3,3-trifluoropropanoate
SMILESC=C(C)[C@@H]1CC[C@@H](C)[C@]2(O)C[C@@H](OC(=O)CC(F)(F)F)C(C)=C[C@@H]12
InChIInChI=1S/C18H25F3O3/c1-10(2)13-6-5-12(4)17(23)8-15(11(3)7-14(13)17)24-16(22)9-18(19,20)21/h7,12-15,23H,1,5-6,8-9H2,2-4H3/t12-,13+,14+,15-,17-/m1/s1
InChIKeyHNNWGDVXIUNRMJ-RUCLQGLUSA-N
MW346.39 g/mol
LogP4.17
Rot. Bonds3

About [(2R,4aS,5R,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] 3,3,3-trifluoropropanoate

[(2R,4aS,5R,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] 3,3,3-trifluoropropanoate (PubChem CID 173134237) has the molecular formula C18H25F3O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is [(2R,4aS,5R,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] 3,3,3-trifluoropropanoate.

Molecular Properties

Compound Name[(2R,4aS,5R,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] 3,3,3-trifluoropropanoate
PubChem CID173134237
Molecular FormulaC18H25F3O3
Molecular Weight346.39 g/mol
Exact Mass346.18
IUPAC Name[(2R,4aS,5R,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] 3,3,3-trifluoropropanoate
SMILESC=C(C)[C@@H]1CC[C@@H](C)[C@]2(O)C[C@@H](OC(=O)CC(F)(F)F)C(C)=C[C@@H]12
InChIInChI=1S/C18H25F3O3/c1-10(2)13-6-5-12(4)17(23)8-15(11(3)7-14(13)17)24-16(22)9-18(19,20)21/h7,12-15,23H,1,5-6,8-9H2,2-4H3/t12-,13+,14+,15-,17-/m1/s1
InChIKeyHNNWGDVXIUNRMJ-RUCLQGLUSA-N
XLogP4.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2R,4aS,5R,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] 3,3,3-trifluoropropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,4aS,5R,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] 3,3,3-trifluoropropanoate?
The IUPAC name of [(2R,4aS,5R,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] 3,3,3-trifluoropropanoate (CID 173134237) is [(2R,4aS,5R,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] 3,3,3-trifluoropropanoate.
What is the SMILES notation for [(2R,4aS,5R,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] 3,3,3-trifluoropropanoate?
The canonical SMILES for [(2R,4aS,5R,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] 3,3,3-trifluoropropanoate is C=C(C)[C@@H]1CC[C@@H](C)[C@]2(O)C[C@@H](OC(=O)CC(F)(F)F)C(C)=C[C@@H]12.
What is the InChIKey of [(2R,4aS,5R,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] 3,3,3-trifluoropropanoate?
The InChIKey is HNNWGDVXIUNRMJ-RUCLQGLUSA-N. The full InChI is InChI=1S/C18H25F3O3/c1-10(2)13-6-5-12(4)17(23)8-15(11(3)7-14(13)17)24-16(22)9-18(19,20)21/h7,12-15,23H,1,5-6,8-9H2,2-4H3/t12-,13+,14+,15-,17-/m1/s1.
What are the key properties of [(2R,4aS,5R,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] 3,3,3-trifluoropropanoate?
[(2R,4aS,5R,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] 3,3,3-trifluoropropanoate has a molecular weight of 346.39 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aS,5R,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] 3,3,3-trifluoropropanoate is sourced from PubChem (CID 173134237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).