(3aR,7aS)-7a-methyl-1-[(4E)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hepta-1,4-dien-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one

C18H20F6O2 — CID 21307620

IUPAC(3aR,7aS)-7a-methyl-1-[(4E)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hepta-1,4-dien-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one
SMILESC=C(C/C=C/C(O)(C(F)(F)F)C(F)(F)F)C1=CC[C@H]2C(=O)CCC[C@]12C
InChIInChI=1S/C18H20F6O2/c1-11(5-3-10-16(26,17(19,20)21)18(22,23)24)12-7-8-13-14(25)6-4-9-15(12,13)2/h3,7,10,13,26H,1,4-6,8-9H2,2H3/b10-3+/t13-,15+/m0/s1
InChIKeyGMMNKJJHRQTSLH-MJIHDEDDSA-N
MW382.34 g/mol
LogP5.05
Rot. Bonds4

About (3aR,7aS)-7a-methyl-1-[(4E)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hepta-1,4-dien-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one

(3aR,7aS)-7a-methyl-1-[(4E)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hepta-1,4-dien-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one (PubChem CID 21307620) has the molecular formula C18H20F6O2 and a molecular weight of 382.34 g/mol. Its IUPAC name is (3aR,7aS)-7a-methyl-1-[(4E)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hepta-1,4-dien-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one.

Molecular Properties

Compound Name(3aR,7aS)-7a-methyl-1-[(4E)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hepta-1,4-dien-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one
PubChem CID21307620
Molecular FormulaC18H20F6O2
Molecular Weight382.34 g/mol
Exact Mass382.14
IUPAC Name(3aR,7aS)-7a-methyl-1-[(4E)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hepta-1,4-dien-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one
SMILESC=C(C/C=C/C(O)(C(F)(F)F)C(F)(F)F)C1=CC[C@H]2C(=O)CCC[C@]12C
InChIInChI=1S/C18H20F6O2/c1-11(5-3-10-16(26,17(19,20)21)18(22,23)24)12-7-8-13-14(25)6-4-9-15(12,13)2/h3,7,10,13,26H,1,4-6,8-9H2,2H3/b10-3+/t13-,15+/m0/s1
InChIKeyGMMNKJJHRQTSLH-MJIHDEDDSA-N
XLogP5.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.34
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aR,7aS)-7a-methyl-1-[(4E)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hepta-1,4-dien-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,7aR)-7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 11749886
(3aR,7aS)-7a-methyl-1-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one
CID 15298127
7a-methyl-1-[(E)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 17993254
7a-methyl-1-[7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one
CID 18426893
7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 20582900
(3aR,7aR)-7a-methyl-1-[(E)-7,7,7-trifluoro-6-hydroxy-2-methyl-6-(trifluoromethyl)hept-4-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 21307616
(3aR,7aS)-7a-methyl-1-[(E)-7,7,7-trifluoro-6-hydroxy-2-methyl-6-(trifluoromethyl)hept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one
CID 21307617
(3aR,7aS)-7a-methyl-1-[(E)-7,7,7-trifluoro-5-hydroxy-5-(2,2,2-trifluoroethyl)hept-3-enyl]-3a,5,6,7-tetrahydro-3H-inden-4-one
CID 21307619
(3aS,7aR)-7a-methyl-1-[(E)-7,7,7-trifluoro-6-(trifluoromethyl)-6-trimethylsilyloxyhept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one
CID 23382361
(3aR,7aS)-7a-methyl-1-[7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one
CID 23382362
(7aS)-7a-methyl-1-[7,7,7-trifluoro-6-(trifluoromethyl)-6-trimethylsilyloxyhept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one
CID 53992842
(7aS)-7a-methyl-1-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one
CID 54249878

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-7a-methyl-1-[(4E)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hepta-1,4-dien-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one?
The IUPAC name of (3aR,7aS)-7a-methyl-1-[(4E)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hepta-1,4-dien-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one (CID 21307620) is (3aR,7aS)-7a-methyl-1-[(4E)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hepta-1,4-dien-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one.
What is the SMILES notation for (3aR,7aS)-7a-methyl-1-[(4E)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hepta-1,4-dien-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one?
The canonical SMILES for (3aR,7aS)-7a-methyl-1-[(4E)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hepta-1,4-dien-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one is C=C(C/C=C/C(O)(C(F)(F)F)C(F)(F)F)C1=CC[C@H]2C(=O)CCC[C@]12C.
What is the InChIKey of (3aR,7aS)-7a-methyl-1-[(4E)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hepta-1,4-dien-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one?
The InChIKey is GMMNKJJHRQTSLH-MJIHDEDDSA-N. The full InChI is InChI=1S/C18H20F6O2/c1-11(5-3-10-16(26,17(19,20)21)18(22,23)24)12-7-8-13-14(25)6-4-9-15(12,13)2/h3,7,10,13,26H,1,4-6,8-9H2,2H3/b10-3+/t13-,15+/m0/s1.
What are the key properties of (3aR,7aS)-7a-methyl-1-[(4E)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hepta-1,4-dien-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one?
(3aR,7aS)-7a-methyl-1-[(4E)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hepta-1,4-dien-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one has a molecular weight of 382.34 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-7a-methyl-1-[(4E)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hepta-1,4-dien-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one is sourced from PubChem (CID 21307620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).