(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

C19H22F6O2 — CID 58828487

IUPAC(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
SMILESC[C@]12CCC[C@H](O)C1CC=C2C1(CC#CC(O)(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C19H22F6O2/c1-15-7-2-4-13(26)12(15)5-6-14(15)16(10-11-16)8-3-9-17(27,18(20,21)22)19(23,24)25/h6,12-13,26-27H,2,4-5,7-8,10-11H2,1H3/t12?,13-,15-/m0/s1
InChIKeyYBYJVNGAPBLCMZ-MHEXWIEDSA-N
MW396.37 g/mol
LogP4.51
Rot. Bonds2

About (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

(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 (PubChem CID 58828487) has the molecular formula C19H22F6O2 and a molecular weight of 396.37 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58828487
Molecular FormulaC19H22F6O2
Molecular Weight396.37 g/mol
Exact Mass396.15
IUPAC Name(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
SMILESC[C@]12CCC[C@H](O)C1CC=C2C1(CC#CC(O)(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C19H22F6O2/c1-15-7-2-4-13(26)12(15)5-6-14(15)16(10-11-16)8-3-9-17(27,18(20,21)22)19(23,24)25/h6,12-13,26-27H,2,4-5,7-8,10-11H2,1H3/t12?,13-,15-/m0/s1
InChIKeyYBYJVNGAPBLCMZ-MHEXWIEDSA-N
XLogP4.51
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 54.51
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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CCC[C@H](O)C1CC=C2C1(CC#CC(O)(C(F)(F)F)C(F)(F)F)CC1.
What is the InChIKey of (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?
The InChIKey is YBYJVNGAPBLCMZ-MHEXWIEDSA-N. The full InChI is InChI=1S/C19H22F6O2/c1-15-7-2-4-13(26)12(15)5-6-14(15)16(10-11-16)8-3-9-17(27,18(20,21)22)19(23,24)25/h6,12-13,26-27H,2,4-5,7-8,10-11H2,1H3/t12?,13-,15-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 396.37 g/mol, XLogP of 4.51, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58828487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).