(7aS)-7a-methyl-1-(7,7,7-trifluoro-6-hydroxy-6-methylhept-4-yn-2-yl)-3,3a,4,5,6,7-hexahydroinden-4-ol

C18H25F3O2 — CID 54047029

IUPAC(7aS)-7a-methyl-1-(7,7,7-trifluoro-6-hydroxy-6-methylhept-4-yn-2-yl)-3,3a,4,5,6,7-hexahydroinden-4-ol
SMILESCC(CC#CC(C)(O)C(F)(F)F)C1=CCC2C(O)CCC[C@]12C
InChIInChI=1S/C18H25F3O2/c1-12(6-4-11-17(3,23)18(19,20)21)13-8-9-14-15(22)7-5-10-16(13,14)2/h8,12,14-15,22-23H,5-7,9-10H2,1-3H3/t12?,14?,15?,16-,17?/m1/s1
InChIKeyLQHKVDFMZALPOB-BMBGIZKPSA-N
MW330.39 g/mol
LogP3.83
Rot. Bonds2

About (7aS)-7a-methyl-1-(7,7,7-trifluoro-6-hydroxy-6-methylhept-4-yn-2-yl)-3,3a,4,5,6,7-hexahydroinden-4-ol

(7aS)-7a-methyl-1-(7,7,7-trifluoro-6-hydroxy-6-methylhept-4-yn-2-yl)-3,3a,4,5,6,7-hexahydroinden-4-ol (PubChem CID 54047029) has the molecular formula C18H25F3O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is (7aS)-7a-methyl-1-(7,7,7-trifluoro-6-hydroxy-6-methylhept-4-yn-2-yl)-3,3a,4,5,6,7-hexahydroinden-4-ol.

Molecular Properties

Compound Name(7aS)-7a-methyl-1-(7,7,7-trifluoro-6-hydroxy-6-methylhept-4-yn-2-yl)-3,3a,4,5,6,7-hexahydroinden-4-ol
PubChem CID54047029
Molecular FormulaC18H25F3O2
Molecular Weight330.39 g/mol
Exact Mass330.18
IUPAC Name(7aS)-7a-methyl-1-(7,7,7-trifluoro-6-hydroxy-6-methylhept-4-yn-2-yl)-3,3a,4,5,6,7-hexahydroinden-4-ol
SMILESCC(CC#CC(C)(O)C(F)(F)F)C1=CCC2C(O)CCC[C@]12C
InChIInChI=1S/C18H25F3O2/c1-12(6-4-11-17(3,23)18(19,20)21)13-8-9-14-15(22)7-5-10-16(13,14)2/h8,12,14-15,22-23H,5-7,9-10H2,1-3H3/t12?,14?,15?,16-,17?/m1/s1
InChIKeyLQHKVDFMZALPOB-BMBGIZKPSA-N
XLogP3.83
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 ≤ 53.83
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'}

Analyze (7aS)-7a-methyl-1-(7,7,7-trifluoro-6-hydroxy-6-methylhept-4-yn-2-yl)-3,3a,4,5,6,7-hexahydroinden-4-ol with MolForge

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Related Compounds

KSP-BCS-1-alpha-CHF2-1624F2-2
CID 16094778
(1S,3Z)-3-[(2E)-2-[(7aS)-1-[(2R)-6-ethyl-5,5-difluoro-6-hydroxyoctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-(hydroxymethyl)-4-methylidenecyclohexan-1-ol
CID 129704132
1alpha,26,26,26,27,27,27-heptafluoro-25-hydroxy-16,17,23,23,24,24-hexadehydrovitamin D3/1alpha,26,26,26,27,27,27-heptafluoro-25-hydroxy-16,17,23,23,24,24-hexadehydrocholecalciferol
CID 9547328
(5Z,7E)-(3S)-26,26,26,27,27,27-hexafluoro-9,10-seco-5,7,10(19),16-cholestatetraen-23-yne-3,25-diol
CID 9547329
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
7a-Methyl-1-(7,7,7-trifluoro-6-hydroxy-6-methylhept-4-yn-2-yl)-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 22444605
6-(7a-Methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl)-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-yn-2-ol
CID 54209651
(3aR,4S,7aS)-7a-methyl-1-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 57062248
(4S,7aS)-7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 58828484
(4S,7aS)-7a-methyl-1-[1-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-ynyl]cyclopropyl]-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 58828487
(4S,7aS)-7a-methyl-1-[1-[(Z)-5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 58828503
7a-Methyl-1-[1-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-ynyl]cyclopropyl]-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 72437464

Frequently Asked Questions

What is the IUPAC name of (7aS)-7a-methyl-1-(7,7,7-trifluoro-6-hydroxy-6-methylhept-4-yn-2-yl)-3,3a,4,5,6,7-hexahydroinden-4-ol?
The IUPAC name of (7aS)-7a-methyl-1-(7,7,7-trifluoro-6-hydroxy-6-methylhept-4-yn-2-yl)-3,3a,4,5,6,7-hexahydroinden-4-ol (CID 54047029) is (7aS)-7a-methyl-1-(7,7,7-trifluoro-6-hydroxy-6-methylhept-4-yn-2-yl)-3,3a,4,5,6,7-hexahydroinden-4-ol.
What is the SMILES notation for (7aS)-7a-methyl-1-(7,7,7-trifluoro-6-hydroxy-6-methylhept-4-yn-2-yl)-3,3a,4,5,6,7-hexahydroinden-4-ol?
The canonical SMILES for (7aS)-7a-methyl-1-(7,7,7-trifluoro-6-hydroxy-6-methylhept-4-yn-2-yl)-3,3a,4,5,6,7-hexahydroinden-4-ol is CC(CC#CC(C)(O)C(F)(F)F)C1=CCC2C(O)CCC[C@]12C.
What is the InChIKey of (7aS)-7a-methyl-1-(7,7,7-trifluoro-6-hydroxy-6-methylhept-4-yn-2-yl)-3,3a,4,5,6,7-hexahydroinden-4-ol?
The InChIKey is LQHKVDFMZALPOB-BMBGIZKPSA-N. The full InChI is InChI=1S/C18H25F3O2/c1-12(6-4-11-17(3,23)18(19,20)21)13-8-9-14-15(22)7-5-10-16(13,14)2/h8,12,14-15,22-23H,5-7,9-10H2,1-3H3/t12?,14?,15?,16-,17?/m1/s1.
What are the key properties of (7aS)-7a-methyl-1-(7,7,7-trifluoro-6-hydroxy-6-methylhept-4-yn-2-yl)-3,3a,4,5,6,7-hexahydroinden-4-ol?
(7aS)-7a-methyl-1-(7,7,7-trifluoro-6-hydroxy-6-methylhept-4-yn-2-yl)-3,3a,4,5,6,7-hexahydroinden-4-ol has a molecular weight of 330.39 g/mol, XLogP of 3.83, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-7a-methyl-1-(7,7,7-trifluoro-6-hydroxy-6-methylhept-4-yn-2-yl)-3,3a,4,5,6,7-hexahydroinden-4-ol is sourced from PubChem (CID 54047029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).