[(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-yl] acetate

C23H34F6O4 — CID 10743604

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-yl] acetate
SMILESCOCOC([C@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H](OC(C)=O)CCC[C@]12C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C23H34F6O4/c1-14(17-10-11-18-19(33-16(3)30)7-6-12-20(17,18)4)8-9-15(2)21(22(24,25)26,23(27,28)29)32-13-31-5/h8-9,14-15,17-19H,6-7,10-13H2,1-5H3/b9-8+/t14-,15-,17-,18+,19+,20-/m1/s1
InChIKeyRNCWNYZRPXSVAJ-KQNHPGIJSA-N
MW488.51 g/mol
LogP6.45
Rot. Bonds8

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-yl] acetate

[(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-yl] acetate (PubChem CID 10743604) has the molecular formula C23H34F6O4 and a molecular weight of 488.51 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-yl] acetate.

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-yl] acetate
PubChem CID10743604
Molecular FormulaC23H34F6O4
Molecular Weight488.51 g/mol
Exact Mass488.24
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-yl] acetate
SMILESCOCOC([C@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H](OC(C)=O)CCC[C@]12C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C23H34F6O4/c1-14(17-10-11-18-19(33-16(3)30)7-6-12-20(17,18)4)8-9-15(2)21(22(24,25)26,23(27,28)29)32-13-31-5/h8-9,14-15,17-19H,6-7,10-13H2,1-5H3/b9-8+/t14-,15-,17-,18+,19+,20-/m1/s1
InChIKeyRNCWNYZRPXSVAJ-KQNHPGIJSA-N
XLogP6.45
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.51
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-yl] acetate with MolForge

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Related Compounds

(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
[1-[(E,2S)-7-ethyl-7-(methoxymethoxy)non-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] methyl carbonate
CID 22869663
[1-[(2S)-7-ethyl-7-(methoxymethoxy)non-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] methyl carbonate
CID 57262006
[(1R,3aR,4S,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate
CID 10853170

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-yl] acetate?
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-yl] acetate (CID 10743604) 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-yl] acetate.
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-yl] acetate?
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-yl] acetate is COCOC([C@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H](OC(C)=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-yl] acetate?
The InChIKey is RNCWNYZRPXSVAJ-KQNHPGIJSA-N. The full InChI is InChI=1S/C23H34F6O4/c1-14(17-10-11-18-19(33-16(3)30)7-6-12-20(17,18)4)8-9-15(2)21(22(24,25)26,23(27,28)29)32-13-31-5/h8-9,14-15,17-19H,6-7,10-13H2,1-5H3/b9-8+/t14-,15-,17-,18+,19+,20-/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-yl] acetate?
[(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-yl] acetate has a molecular weight of 488.51 g/mol, XLogP of 6.45, 8 rotatable bonds, 0 hydrogen bond donors, and 4 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-yl] acetate is sourced from PubChem (CID 10743604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).