[(2S)-3-[(2R)-5-[2-[(1S,2S,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-3,6-dihydro-2H-pyran-2-yl]-5-oxo-2H-furan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C35H43F3O6 — CID 23243383

IUPAC[(2S)-3-[(2R)-5-[2-[(1S,2S,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-3,6-dihydro-2H-pyran-2-yl]-5-oxo-2H-furan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@](C(=O)O[C@@H]1OC(=O)C=C1[C@H]1CC=C(CC[C@]2(C)[C@H]3CCC=C(C)[C@]3(C)CC[C@@H]2C)CO1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C35H43F3O6/c1-22-10-9-13-28-32(22,3)18-16-23(2)33(28,4)19-17-24-14-15-27(42-21-24)26-20-29(39)43-30(26)44-31(40)34(41-5,35(36,37)38)25-11-7-6-8-12-25/h6-8,10-12,14,20,23,27-28,30H,9,13,15-19,21H2,1-5H3/t23-,27+,28-,30-,32-,33-,34-/m0/s1
InChIKeyPBLYXZPWEIQXSF-OMIQZAAXSA-N
MW616.72 g/mol
LogP7.74
Rot. Bonds8

About [(2S)-3-[(2R)-5-[2-[(1S,2S,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-3,6-dihydro-2H-pyran-2-yl]-5-oxo-2H-furan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(2S)-3-[(2R)-5-[2-[(1S,2S,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-3,6-dihydro-2H-pyran-2-yl]-5-oxo-2H-furan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 23243383) has the molecular formula C35H43F3O6 and a molecular weight of 616.72 g/mol. Its IUPAC name is [(2S)-3-[(2R)-5-[2-[(1S,2S,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-3,6-dihydro-2H-pyran-2-yl]-5-oxo-2H-furan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(2S)-3-[(2R)-5-[2-[(1S,2S,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-3,6-dihydro-2H-pyran-2-yl]-5-oxo-2H-furan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID23243383
Molecular FormulaC35H43F3O6
Molecular Weight616.72 g/mol
Exact Mass616.30
IUPAC Name[(2S)-3-[(2R)-5-[2-[(1S,2S,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-3,6-dihydro-2H-pyran-2-yl]-5-oxo-2H-furan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@](C(=O)O[C@@H]1OC(=O)C=C1[C@H]1CC=C(CC[C@]2(C)[C@H]3CCC=C(C)[C@]3(C)CC[C@@H]2C)CO1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C35H43F3O6/c1-22-10-9-13-28-32(22,3)18-16-23(2)33(28,4)19-17-24-14-15-27(42-21-24)26-20-29(39)43-30(26)44-31(40)34(41-5,35(36,37)38)25-11-7-6-8-12-25/h6-8,10-12,14,20,23,27-28,30H,9,13,15-19,21H2,1-5H3/t23-,27+,28-,30-,32-,33-,34-/m0/s1
InChIKeyPBLYXZPWEIQXSF-OMIQZAAXSA-N
XLogP7.74
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.72
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S)-3-[(2R)-5-[2-[(1S,2S,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-3,6-dihydro-2H-pyran-2-yl]-5-oxo-2H-furan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate with MolForge

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Related Compounds

[(2R)-3-[(2R)-5-[2-[(1S,2S,8aR)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-3,6-dihydro-2H-pyran-2-yl]-5-oxo-2H-furan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 23241288
(2R)-3-[(2R)-5-[2-[(1S,2S,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-3,6-dihydro-2H-pyran-2-yl]-2-hydroxy-2H-furan-5-one
CID 23243376
3-[2-[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one
CID 11723434
3-[2-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)ethyl]-2-hydroxy-2H-furan-5-one
CID 14487070
(4aS,5S,6R,8aR)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 42433548
1-[2-(2-methoxy-5-oxo-2H-furan-4-yl)ethyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylic acid
CID 163072681
8-[2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalene-4a-carboxylic acid
CID 14707547
[(1S,3R,5R,6aS,7R,8R,10aS)-1,3-diacetyloxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 23250369
[(1R,3R,4R,4aR,8aR)-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] acetate
CID 162922357
3-[2-[(1R,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]furan
CID 132987739
5-[2-(2-hydroxy-5-oxo-2H-furan-4-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 23757213
[(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

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[(2R)-5-[2-[(1S,2S,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-3,6-dihydro-2H-pyran-2-yl]-5-oxo-2H-furan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(2S)-3-[(2R)-5-[2-[(1S,2S,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-3,6-dihydro-2H-pyran-2-yl]-5-oxo-2H-furan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 23243383) is [(2S)-3-[(2R)-5-[2-[(1S,2S,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-3,6-dihydro-2H-pyran-2-yl]-5-oxo-2H-furan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(2S)-3-[(2R)-5-[2-[(1S,2S,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-3,6-dihydro-2H-pyran-2-yl]-5-oxo-2H-furan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(2S)-3-[(2R)-5-[2-[(1S,2S,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-3,6-dihydro-2H-pyran-2-yl]-5-oxo-2H-furan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CO[C@](C(=O)O[C@@H]1OC(=O)C=C1[C@H]1CC=C(CC[C@]2(C)[C@H]3CCC=C(C)[C@]3(C)CC[C@@H]2C)CO1)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(2S)-3-[(2R)-5-[2-[(1S,2S,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-3,6-dihydro-2H-pyran-2-yl]-5-oxo-2H-furan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is PBLYXZPWEIQXSF-OMIQZAAXSA-N. The full InChI is InChI=1S/C35H43F3O6/c1-22-10-9-13-28-32(22,3)18-16-23(2)33(28,4)19-17-24-14-15-27(42-21-24)26-20-29(39)43-30(26)44-31(40)34(41-5,35(36,37)38)25-11-7-6-8-12-25/h6-8,10-12,14,20,23,27-28,30H,9,13,15-19,21H2,1-5H3/t23-,27+,28-,30-,32-,33-,34-/m0/s1.
What are the key properties of [(2S)-3-[(2R)-5-[2-[(1S,2S,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-3,6-dihydro-2H-pyran-2-yl]-5-oxo-2H-furan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(2S)-3-[(2R)-5-[2-[(1S,2S,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-3,6-dihydro-2H-pyran-2-yl]-5-oxo-2H-furan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 616.72 g/mol, XLogP of 7.74, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[(2R)-5-[2-[(1S,2S,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-3,6-dihydro-2H-pyran-2-yl]-5-oxo-2H-furan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 23243383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).