3a-methyl-3-(7,7,7-trifluoro-6-hydroxy-6-methylhept-4-yn-2-yl)-3,4,5,6,7,7a-hexahydroinden-4-ol

C18H25F3O2 — CID 22444604

IUPAC3a-methyl-3-(7,7,7-trifluoro-6-hydroxy-6-methylhept-4-yn-2-yl)-3,4,5,6,7,7a-hexahydroinden-4-ol
SMILESCC(CC#CC(C)(O)C(F)(F)F)C1C=CC2CCCC(O)C21C
InChIInChI=1S/C18H25F3O2/c1-12(6-5-11-16(2,23)18(19,20)21)14-10-9-13-7-4-8-15(22)17(13,14)3/h9-10,12-15,22-23H,4,6-8H2,1-3H3
InChIKeyBHJBFICDESUXML-UHFFFAOYSA-N
MW330.39 g/mol
LogP3.68
Rot. Bonds2

About 3a-methyl-3-(7,7,7-trifluoro-6-hydroxy-6-methylhept-4-yn-2-yl)-3,4,5,6,7,7a-hexahydroinden-4-ol

3a-methyl-3-(7,7,7-trifluoro-6-hydroxy-6-methylhept-4-yn-2-yl)-3,4,5,6,7,7a-hexahydroinden-4-ol (PubChem CID 22444604) has the molecular formula C18H25F3O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 3a-methyl-3-(7,7,7-trifluoro-6-hydroxy-6-methylhept-4-yn-2-yl)-3,4,5,6,7,7a-hexahydroinden-4-ol.

Molecular Properties

Compound Name3a-methyl-3-(7,7,7-trifluoro-6-hydroxy-6-methylhept-4-yn-2-yl)-3,4,5,6,7,7a-hexahydroinden-4-ol
PubChem CID22444604
Molecular FormulaC18H25F3O2
Molecular Weight330.39 g/mol
Exact Mass330.18
IUPAC Name3a-methyl-3-(7,7,7-trifluoro-6-hydroxy-6-methylhept-4-yn-2-yl)-3,4,5,6,7,7a-hexahydroinden-4-ol
SMILESCC(CC#CC(C)(O)C(F)(F)F)C1C=CC2CCCC(O)C21C
InChIInChI=1S/C18H25F3O2/c1-12(6-5-11-16(2,23)18(19,20)21)14-10-9-13-7-4-8-15(22)17(13,14)3/h9-10,12-15,22-23H,4,6-8H2,1-3H3
InChIKeyBHJBFICDESUXML-UHFFFAOYSA-N
XLogP3.68
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3a-methyl-3-(7,7,7-trifluoro-6-hydroxy-6-methylhept-4-yn-2-yl)-3,4,5,6,7,7a-hexahydroinden-4-ol?
The IUPAC name of 3a-methyl-3-(7,7,7-trifluoro-6-hydroxy-6-methylhept-4-yn-2-yl)-3,4,5,6,7,7a-hexahydroinden-4-ol (CID 22444604) is 3a-methyl-3-(7,7,7-trifluoro-6-hydroxy-6-methylhept-4-yn-2-yl)-3,4,5,6,7,7a-hexahydroinden-4-ol.
What is the SMILES notation for 3a-methyl-3-(7,7,7-trifluoro-6-hydroxy-6-methylhept-4-yn-2-yl)-3,4,5,6,7,7a-hexahydroinden-4-ol?
The canonical SMILES for 3a-methyl-3-(7,7,7-trifluoro-6-hydroxy-6-methylhept-4-yn-2-yl)-3,4,5,6,7,7a-hexahydroinden-4-ol is CC(CC#CC(C)(O)C(F)(F)F)C1C=CC2CCCC(O)C21C.
What is the InChIKey of 3a-methyl-3-(7,7,7-trifluoro-6-hydroxy-6-methylhept-4-yn-2-yl)-3,4,5,6,7,7a-hexahydroinden-4-ol?
The InChIKey is BHJBFICDESUXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3O2/c1-12(6-5-11-16(2,23)18(19,20)21)14-10-9-13-7-4-8-15(22)17(13,14)3/h9-10,12-15,22-23H,4,6-8H2,1-3H3.
What are the key properties of 3a-methyl-3-(7,7,7-trifluoro-6-hydroxy-6-methylhept-4-yn-2-yl)-3,4,5,6,7,7a-hexahydroinden-4-ol?
3a-methyl-3-(7,7,7-trifluoro-6-hydroxy-6-methylhept-4-yn-2-yl)-3,4,5,6,7,7a-hexahydroinden-4-ol has a molecular weight of 330.39 g/mol, XLogP of 3.68, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-methyl-3-(7,7,7-trifluoro-6-hydroxy-6-methylhept-4-yn-2-yl)-3,4,5,6,7,7a-hexahydroinden-4-ol is sourced from PubChem (CID 22444604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).