(7aS)-7a-methyl-1-[1-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-ynyl]cyclopropyl]-3a,5,6,7-tetrahydro-3H-inden-4-one

C19H20F6O2 — CID 58828514

IUPAC(7aS)-7a-methyl-1-[1-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-ynyl]cyclopropyl]-3a,5,6,7-tetrahydro-3H-inden-4-one
SMILESC[C@]12CCCC(=O)C1CC=C2C1(CC#CC(O)(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C19H20F6O2/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/h6,12,27H,2,4-5,7-8,10-11H2,1H3/t12?,15-/m0/s1
InChIKeyYDDRWYYFWGPHPQ-CVRLYYSRSA-N
MW394.36 g/mol
LogP4.72
Rot. Bonds2

About (7aS)-7a-methyl-1-[1-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-ynyl]cyclopropyl]-3a,5,6,7-tetrahydro-3H-inden-4-one

(7aS)-7a-methyl-1-[1-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-ynyl]cyclopropyl]-3a,5,6,7-tetrahydro-3H-inden-4-one (PubChem CID 58828514) has the molecular formula C19H20F6O2 and a molecular weight of 394.36 g/mol. Its IUPAC name is (7aS)-7a-methyl-1-[1-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-ynyl]cyclopropyl]-3a,5,6,7-tetrahydro-3H-inden-4-one.

Molecular Properties

Compound Name(7aS)-7a-methyl-1-[1-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-ynyl]cyclopropyl]-3a,5,6,7-tetrahydro-3H-inden-4-one
PubChem CID58828514
Molecular FormulaC19H20F6O2
Molecular Weight394.36 g/mol
Exact Mass394.14
IUPAC Name(7aS)-7a-methyl-1-[1-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-ynyl]cyclopropyl]-3a,5,6,7-tetrahydro-3H-inden-4-one
SMILESC[C@]12CCCC(=O)C1CC=C2C1(CC#CC(O)(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C19H20F6O2/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/h6,12,27H,2,4-5,7-8,10-11H2,1H3/t12?,15-/m0/s1
InChIKeyYDDRWYYFWGPHPQ-CVRLYYSRSA-N
XLogP4.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.36
LogP ≤ 54.72
H-Bond Donors ≤ 51
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 (7aS)-7a-methyl-1-[1-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-ynyl]cyclopropyl]-3a,5,6,7-tetrahydro-3H-inden-4-one?
The IUPAC name of (7aS)-7a-methyl-1-[1-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-ynyl]cyclopropyl]-3a,5,6,7-tetrahydro-3H-inden-4-one (CID 58828514) is (7aS)-7a-methyl-1-[1-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-ynyl]cyclopropyl]-3a,5,6,7-tetrahydro-3H-inden-4-one.
What is the SMILES notation for (7aS)-7a-methyl-1-[1-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-ynyl]cyclopropyl]-3a,5,6,7-tetrahydro-3H-inden-4-one?
The canonical SMILES for (7aS)-7a-methyl-1-[1-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-ynyl]cyclopropyl]-3a,5,6,7-tetrahydro-3H-inden-4-one is C[C@]12CCCC(=O)C1CC=C2C1(CC#CC(O)(C(F)(F)F)C(F)(F)F)CC1.
What is the InChIKey of (7aS)-7a-methyl-1-[1-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-ynyl]cyclopropyl]-3a,5,6,7-tetrahydro-3H-inden-4-one?
The InChIKey is YDDRWYYFWGPHPQ-CVRLYYSRSA-N. The full InChI is InChI=1S/C19H20F6O2/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/h6,12,27H,2,4-5,7-8,10-11H2,1H3/t12?,15-/m0/s1.
What are the key properties of (7aS)-7a-methyl-1-[1-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-ynyl]cyclopropyl]-3a,5,6,7-tetrahydro-3H-inden-4-one?
(7aS)-7a-methyl-1-[1-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-ynyl]cyclopropyl]-3a,5,6,7-tetrahydro-3H-inden-4-one has a molecular weight of 394.36 g/mol, XLogP of 4.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-7a-methyl-1-[1-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-ynyl]cyclopropyl]-3a,5,6,7-tetrahydro-3H-inden-4-one is sourced from PubChem (CID 58828514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).