(1R,3aR,4S,7aR)-7a-methyl-1-[(E,2R,5R)-7,7,7-trifluoro-6-(methoxymethoxy)-5-methyl-6-(trifluoromethyl)hept-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol

C21H32F6O3 — CID 10718239

IUPAC(1R,3aR,4S,7aR)-7a-methyl-1-[(E,2R,5R)-7,7,7-trifluoro-6-(methoxymethoxy)-5-methyl-6-(trifluoromethyl)hept-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
SMILESCOCOC([C@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H](O)CCC[C@]12C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H32F6O3/c1-13(15-9-10-16-17(28)6-5-11-18(15,16)3)7-8-14(2)19(20(22,23)24,21(25,26)27)30-12-29-4/h7-8,13-17,28H,5-6,9-12H2,1-4H3/b8-7+/t13-,14-,15-,16+,17+,18-/m1/s1
InChIKeyLFZXKYISZWTYJG-KSKBIZIYSA-N
MW446.47 g/mol
LogP5.88
Rot. Bonds7

About (1R,3aR,4S,7aR)-7a-methyl-1-[(E,2R,5R)-7,7,7-trifluoro-6-(methoxymethoxy)-5-methyl-6-(trifluoromethyl)hept-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol

(1R,3aR,4S,7aR)-7a-methyl-1-[(E,2R,5R)-7,7,7-trifluoro-6-(methoxymethoxy)-5-methyl-6-(trifluoromethyl)hept-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol (PubChem CID 10718239) has the molecular formula C21H32F6O3 and a molecular weight of 446.47 g/mol. Its IUPAC name is (1R,3aR,4S,7aR)-7a-methyl-1-[(E,2R,5R)-7,7,7-trifluoro-6-(methoxymethoxy)-5-methyl-6-(trifluoromethyl)hept-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol.

Molecular Properties

Compound Name(1R,3aR,4S,7aR)-7a-methyl-1-[(E,2R,5R)-7,7,7-trifluoro-6-(methoxymethoxy)-5-methyl-6-(trifluoromethyl)hept-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
PubChem CID10718239
Molecular FormulaC21H32F6O3
Molecular Weight446.47 g/mol
Exact Mass446.23
IUPAC Name(1R,3aR,4S,7aR)-7a-methyl-1-[(E,2R,5R)-7,7,7-trifluoro-6-(methoxymethoxy)-5-methyl-6-(trifluoromethyl)hept-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
SMILESCOCOC([C@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H](O)CCC[C@]12C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H32F6O3/c1-13(15-9-10-16-17(28)6-5-11-18(15,16)3)7-8-14(2)19(20(22,23)24,21(25,26)27)30-12-29-4/h7-8,13-17,28H,5-6,9-12H2,1-4H3/b8-7+/t13-,14-,15-,16+,17+,18-/m1/s1
InChIKeyLFZXKYISZWTYJG-KSKBIZIYSA-N
XLogP5.88
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.47
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,3aR,4S,7aR)-7a-methyl-1-[(E,2R,5R)-7,7,7-trifluoro-6-(methoxymethoxy)-5-methyl-6-(trifluoromethyl)hept-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,4S,7aR)-7a-methyl-1-[(E,2R,5R)-7,7,7-trifluoro-6-(methoxymethoxy)-5-methyl-6-(trifluoromethyl)hept-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The IUPAC name of (1R,3aR,4S,7aR)-7a-methyl-1-[(E,2R,5R)-7,7,7-trifluoro-6-(methoxymethoxy)-5-methyl-6-(trifluoromethyl)hept-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol (CID 10718239) is (1R,3aR,4S,7aR)-7a-methyl-1-[(E,2R,5R)-7,7,7-trifluoro-6-(methoxymethoxy)-5-methyl-6-(trifluoromethyl)hept-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol.
What is the SMILES notation for (1R,3aR,4S,7aR)-7a-methyl-1-[(E,2R,5R)-7,7,7-trifluoro-6-(methoxymethoxy)-5-methyl-6-(trifluoromethyl)hept-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The canonical SMILES for (1R,3aR,4S,7aR)-7a-methyl-1-[(E,2R,5R)-7,7,7-trifluoro-6-(methoxymethoxy)-5-methyl-6-(trifluoromethyl)hept-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol is COCOC([C@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H](O)CCC[C@]12C)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of (1R,3aR,4S,7aR)-7a-methyl-1-[(E,2R,5R)-7,7,7-trifluoro-6-(methoxymethoxy)-5-methyl-6-(trifluoromethyl)hept-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The InChIKey is LFZXKYISZWTYJG-KSKBIZIYSA-N. The full InChI is InChI=1S/C21H32F6O3/c1-13(15-9-10-16-17(28)6-5-11-18(15,16)3)7-8-14(2)19(20(22,23)24,21(25,26)27)30-12-29-4/h7-8,13-17,28H,5-6,9-12H2,1-4H3/b8-7+/t13-,14-,15-,16+,17+,18-/m1/s1.
What are the key properties of (1R,3aR,4S,7aR)-7a-methyl-1-[(E,2R,5R)-7,7,7-trifluoro-6-(methoxymethoxy)-5-methyl-6-(trifluoromethyl)hept-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
(1R,3aR,4S,7aR)-7a-methyl-1-[(E,2R,5R)-7,7,7-trifluoro-6-(methoxymethoxy)-5-methyl-6-(trifluoromethyl)hept-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol has a molecular weight of 446.47 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,4S,7aR)-7a-methyl-1-[(E,2R,5R)-7,7,7-trifluoro-6-(methoxymethoxy)-5-methyl-6-(trifluoromethyl)hept-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol is sourced from PubChem (CID 10718239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).