[(1R,5S)-5-acetyloxy-3-[(Z)-2-[7a-methyl-1-[7,7,7-trifluoro-5,6-dihydroxy-4-oxo-6-(trifluoromethyl)heptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-yl] acetate

C31H40F6O7 — CID 162565372

IUPAC[(1R,5S)-5-acetyloxy-3-[(Z)-2-[7a-methyl-1-[7,7,7-trifluoro-5,6-dihydroxy-4-oxo-6-(trifluoromethyl)heptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1CC(/C=C\C2=CCCC3(C)C2CCC3C(C)CC(=O)C(O)C(O)(C(F)(F)F)C(F)(F)F)=C(C)[C@@H](OC(C)=O)C1
InChIInChI=1S/C31H40F6O7/c1-16(13-25(40)27(41)29(42,30(32,33)34)31(35,36)37)23-10-11-24-20(7-6-12-28(23,24)5)8-9-21-14-22(43-18(3)38)15-26(17(21)2)44-19(4)39/h7-9,16,22-24,26-27,41-42H,6,10-15H2,1-5H3/b9-8-/t16?,22-,23?,24?,26+,27?,28?/m1/s1
InChIKeyVNYOWACWNBMDTL-NBTBAYNASA-N
MW638.64 g/mol
LogP6.08
Rot. Bonds9

About [(1R,5S)-5-acetyloxy-3-[(Z)-2-[7a-methyl-1-[7,7,7-trifluoro-5,6-dihydroxy-4-oxo-6-(trifluoromethyl)heptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-yl] acetate

[(1R,5S)-5-acetyloxy-3-[(Z)-2-[7a-methyl-1-[7,7,7-trifluoro-5,6-dihydroxy-4-oxo-6-(trifluoromethyl)heptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-yl] acetate (PubChem CID 162565372) has the molecular formula C31H40F6O7 and a molecular weight of 638.64 g/mol. Its IUPAC name is [(1R,5S)-5-acetyloxy-3-[(Z)-2-[7a-methyl-1-[7,7,7-trifluoro-5,6-dihydroxy-4-oxo-6-(trifluoromethyl)heptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,5S)-5-acetyloxy-3-[(Z)-2-[7a-methyl-1-[7,7,7-trifluoro-5,6-dihydroxy-4-oxo-6-(trifluoromethyl)heptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-yl] acetate
PubChem CID162565372
Molecular FormulaC31H40F6O7
Molecular Weight638.64 g/mol
Exact Mass638.27
IUPAC Name[(1R,5S)-5-acetyloxy-3-[(Z)-2-[7a-methyl-1-[7,7,7-trifluoro-5,6-dihydroxy-4-oxo-6-(trifluoromethyl)heptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1CC(/C=C\C2=CCCC3(C)C2CCC3C(C)CC(=O)C(O)C(O)(C(F)(F)F)C(F)(F)F)=C(C)[C@@H](OC(C)=O)C1
InChIInChI=1S/C31H40F6O7/c1-16(13-25(40)27(41)29(42,30(32,33)34)31(35,36)37)23-10-11-24-20(7-6-12-28(23,24)5)8-9-21-14-22(43-18(3)38)15-26(17(21)2)44-19(4)39/h7-9,16,22-24,26-27,41-42H,6,10-15H2,1-5H3/b9-8-/t16?,22-,23?,24?,26+,27?,28?/m1/s1
InChIKeyVNYOWACWNBMDTL-NBTBAYNASA-N
XLogP6.08
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.64
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(1R,5S)-5-acetyloxy-3-[(Z)-2-[7a-methyl-1-[7,7,7-trifluoro-5,6-dihydroxy-4-oxo-6-(trifluoromethyl)heptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-5-acetyloxy-3-[(Z)-2-[7a-methyl-1-[7,7,7-trifluoro-5,6-dihydroxy-4-oxo-6-(trifluoromethyl)heptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-yl] acetate?
The IUPAC name of [(1R,5S)-5-acetyloxy-3-[(Z)-2-[7a-methyl-1-[7,7,7-trifluoro-5,6-dihydroxy-4-oxo-6-(trifluoromethyl)heptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-yl] acetate (CID 162565372) is [(1R,5S)-5-acetyloxy-3-[(Z)-2-[7a-methyl-1-[7,7,7-trifluoro-5,6-dihydroxy-4-oxo-6-(trifluoromethyl)heptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-yl] acetate.
What is the SMILES notation for [(1R,5S)-5-acetyloxy-3-[(Z)-2-[7a-methyl-1-[7,7,7-trifluoro-5,6-dihydroxy-4-oxo-6-(trifluoromethyl)heptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-yl] acetate?
The canonical SMILES for [(1R,5S)-5-acetyloxy-3-[(Z)-2-[7a-methyl-1-[7,7,7-trifluoro-5,6-dihydroxy-4-oxo-6-(trifluoromethyl)heptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-yl] acetate is CC(=O)O[C@@H]1CC(/C=C\C2=CCCC3(C)C2CCC3C(C)CC(=O)C(O)C(O)(C(F)(F)F)C(F)(F)F)=C(C)[C@@H](OC(C)=O)C1.
What is the InChIKey of [(1R,5S)-5-acetyloxy-3-[(Z)-2-[7a-methyl-1-[7,7,7-trifluoro-5,6-dihydroxy-4-oxo-6-(trifluoromethyl)heptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-yl] acetate?
The InChIKey is VNYOWACWNBMDTL-NBTBAYNASA-N. The full InChI is InChI=1S/C31H40F6O7/c1-16(13-25(40)27(41)29(42,30(32,33)34)31(35,36)37)23-10-11-24-20(7-6-12-28(23,24)5)8-9-21-14-22(43-18(3)38)15-26(17(21)2)44-19(4)39/h7-9,16,22-24,26-27,41-42H,6,10-15H2,1-5H3/b9-8-/t16?,22-,23?,24?,26+,27?,28?/m1/s1.
What are the key properties of [(1R,5S)-5-acetyloxy-3-[(Z)-2-[7a-methyl-1-[7,7,7-trifluoro-5,6-dihydroxy-4-oxo-6-(trifluoromethyl)heptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-yl] acetate?
[(1R,5S)-5-acetyloxy-3-[(Z)-2-[7a-methyl-1-[7,7,7-trifluoro-5,6-dihydroxy-4-oxo-6-(trifluoromethyl)heptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-yl] acetate has a molecular weight of 638.64 g/mol, XLogP of 6.08, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-5-acetyloxy-3-[(Z)-2-[7a-methyl-1-[7,7,7-trifluoro-5,6-dihydroxy-4-oxo-6-(trifluoromethyl)heptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-yl] acetate is sourced from PubChem (CID 162565372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).