[(3R,3aS,6S,6aR,9R,9aS,9bR)-6a-hydroxy-3,6,9a-trimethyl-2-oxo-3a,4,5,6,7,8,9,9b-octahydro-3H-azuleno[8,7-b]furan-9-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C25H31F3O6 — CID 70677855

IUPAC[(3R,3aS,6S,6aR,9R,9aS,9bR)-6a-hydroxy-3,6,9a-trimethyl-2-oxo-3a,4,5,6,7,8,9,9b-octahydro-3H-azuleno[8,7-b]furan-9-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@@](C(=O)O[C@@H]1CC[C@@]2(O)[C@@H](C)CC[C@@H]3[C@@H](OC(=O)[C@@H]3C)[C@]12C)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C25H31F3O6/c1-14-10-11-17-15(2)20(29)34-19(17)22(3)18(12-13-23(14,22)31)33-21(30)24(32-4,25(26,27)28)16-8-6-5-7-9-16/h5-9,14-15,17-19,31H,10-13H2,1-4H3/t14-,15+,17-,18+,19+,22-,23+,24+/m0/s1
InChIKeyKZEJORTUOFFKGT-FYPOEMSRSA-N
MW484.51 g/mol
LogP4.14
Rot. Bonds4

About [(3R,3aS,6S,6aR,9R,9aS,9bR)-6a-hydroxy-3,6,9a-trimethyl-2-oxo-3a,4,5,6,7,8,9,9b-octahydro-3H-azuleno[8,7-b]furan-9-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(3R,3aS,6S,6aR,9R,9aS,9bR)-6a-hydroxy-3,6,9a-trimethyl-2-oxo-3a,4,5,6,7,8,9,9b-octahydro-3H-azuleno[8,7-b]furan-9-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 70677855) has the molecular formula C25H31F3O6 and a molecular weight of 484.51 g/mol. Its IUPAC name is [(3R,3aS,6S,6aR,9R,9aS,9bR)-6a-hydroxy-3,6,9a-trimethyl-2-oxo-3a,4,5,6,7,8,9,9b-octahydro-3H-azuleno[8,7-b]furan-9-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(3R,3aS,6S,6aR,9R,9aS,9bR)-6a-hydroxy-3,6,9a-trimethyl-2-oxo-3a,4,5,6,7,8,9,9b-octahydro-3H-azuleno[8,7-b]furan-9-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID70677855
Molecular FormulaC25H31F3O6
Molecular Weight484.51 g/mol
Exact Mass484.21
IUPAC Name[(3R,3aS,6S,6aR,9R,9aS,9bR)-6a-hydroxy-3,6,9a-trimethyl-2-oxo-3a,4,5,6,7,8,9,9b-octahydro-3H-azuleno[8,7-b]furan-9-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@@](C(=O)O[C@@H]1CC[C@@]2(O)[C@@H](C)CC[C@@H]3[C@@H](OC(=O)[C@@H]3C)[C@]12C)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C25H31F3O6/c1-14-10-11-17-15(2)20(29)34-19(17)22(3)18(12-13-23(14,22)31)33-21(30)24(32-4,25(26,27)28)16-8-6-5-7-9-16/h5-9,14-15,17-19,31H,10-13H2,1-4H3/t14-,15+,17-,18+,19+,22-,23+,24+/m0/s1
InChIKeyKZEJORTUOFFKGT-FYPOEMSRSA-N
XLogP4.14
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3R,3aS,6S,6aR,9R,9aS,9bR)-6a-hydroxy-3,6,9a-trimethyl-2-oxo-3a,4,5,6,7,8,9,9b-octahydro-3H-azuleno[8,7-b]furan-9-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate with MolForge

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Related Compounds

[(4R,5R,6S,7S,10R)-6-hydroxy-10-methyl-3-methylidene-1-oxo-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-2-oxaspiro[4.5]decan-7-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 44596944
CID 10437868
CID 10437868
[(4R,6S,12S)-12-methyl-2,5-dioxo-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-oxacyclododec-6-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 11534843
[(2R,3S,12S,13R,14Z)-2-methyl-16-oxo-12,13-bis[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy]-1-oxacyclohexadec-14-en-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 153312887
[(3S,4aR,6aS,11aR,11bR)-4,4,6a,8,11b-pentamethyl-7-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 102412675
[(1R,2S,7S,8R,9S,17S)-7-hydroxy-1,17-dimethyl-12-methylidene-14,16-dioxo-10,13-dioxatetracyclo[7.7.1.02,7.011,15]heptadec-11(15)-en-8-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10697908
[(2R,4aR)-1,4a-dimethyl-2,3,4,5,6,7,8,9-octahydrobenzo[7]annulen-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 102158556
methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropaneperoxoate
CID 87992378
(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide
CID 67717201
[(3S,5R,10S,13R,14R,17R)-17-[(3R,6R)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 56599471
[(1R,3R,4aS,10aR)-3,7,10a-trimethoxy-2,3,4,4a-tetrahydro-1H-dibenzo-p-dioxin-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 177432841
potassium (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 102071595

Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,6S,6aR,9R,9aS,9bR)-6a-hydroxy-3,6,9a-trimethyl-2-oxo-3a,4,5,6,7,8,9,9b-octahydro-3H-azuleno[8,7-b]furan-9-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(3R,3aS,6S,6aR,9R,9aS,9bR)-6a-hydroxy-3,6,9a-trimethyl-2-oxo-3a,4,5,6,7,8,9,9b-octahydro-3H-azuleno[8,7-b]furan-9-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 70677855) is [(3R,3aS,6S,6aR,9R,9aS,9bR)-6a-hydroxy-3,6,9a-trimethyl-2-oxo-3a,4,5,6,7,8,9,9b-octahydro-3H-azuleno[8,7-b]furan-9-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(3R,3aS,6S,6aR,9R,9aS,9bR)-6a-hydroxy-3,6,9a-trimethyl-2-oxo-3a,4,5,6,7,8,9,9b-octahydro-3H-azuleno[8,7-b]furan-9-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(3R,3aS,6S,6aR,9R,9aS,9bR)-6a-hydroxy-3,6,9a-trimethyl-2-oxo-3a,4,5,6,7,8,9,9b-octahydro-3H-azuleno[8,7-b]furan-9-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CO[C@@](C(=O)O[C@@H]1CC[C@@]2(O)[C@@H](C)CC[C@@H]3[C@@H](OC(=O)[C@@H]3C)[C@]12C)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(3R,3aS,6S,6aR,9R,9aS,9bR)-6a-hydroxy-3,6,9a-trimethyl-2-oxo-3a,4,5,6,7,8,9,9b-octahydro-3H-azuleno[8,7-b]furan-9-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is KZEJORTUOFFKGT-FYPOEMSRSA-N. The full InChI is InChI=1S/C25H31F3O6/c1-14-10-11-17-15(2)20(29)34-19(17)22(3)18(12-13-23(14,22)31)33-21(30)24(32-4,25(26,27)28)16-8-6-5-7-9-16/h5-9,14-15,17-19,31H,10-13H2,1-4H3/t14-,15+,17-,18+,19+,22-,23+,24+/m0/s1.
What are the key properties of [(3R,3aS,6S,6aR,9R,9aS,9bR)-6a-hydroxy-3,6,9a-trimethyl-2-oxo-3a,4,5,6,7,8,9,9b-octahydro-3H-azuleno[8,7-b]furan-9-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(3R,3aS,6S,6aR,9R,9aS,9bR)-6a-hydroxy-3,6,9a-trimethyl-2-oxo-3a,4,5,6,7,8,9,9b-octahydro-3H-azuleno[8,7-b]furan-9-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 484.51 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,6S,6aR,9R,9aS,9bR)-6a-hydroxy-3,6,9a-trimethyl-2-oxo-3a,4,5,6,7,8,9,9b-octahydro-3H-azuleno[8,7-b]furan-9-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 70677855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).