[(3R,4R,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-methyl-2-methylidene-4-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptyl] 2,2-dimethylpropanoate

C35H48BrF3O5 — CID 11995011

IUPAC[(3R,4R,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-methyl-2-methylidene-4-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptyl] 2,2-dimethylpropanoate
SMILESC=C(COC(=O)C(C)(C)C)[C@@H](C)[C@@H](C[C@@H](C)[C@H]1CC[C@H]2/C(=C/Br)CCC[C@]12C)OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C35H48BrF3O5/c1-22(27-16-17-28-25(20-36)13-12-18-33(27,28)7)19-29(24(3)23(2)21-43-30(40)32(4,5)6)44-31(41)34(42-8,35(37,38)39)26-14-10-9-11-15-26/h9-11,14-15,20,22,24,27-29H,2,12-13,16-19,21H2,1,3-8H3/b25-20+/t22-,24-,27-,28+,29-,33-,34+/m1/s1
InChIKeyQDKQRWKRZSYSIN-OKVWJTFVSA-N
MW685.66 g/mol
LogP9.31
Rot. Bonds11

About [(3R,4R,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-methyl-2-methylidene-4-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptyl] 2,2-dimethylpropanoate

[(3R,4R,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-methyl-2-methylidene-4-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptyl] 2,2-dimethylpropanoate (PubChem CID 11995011) has the molecular formula C35H48BrF3O5 and a molecular weight of 685.66 g/mol. Its IUPAC name is [(3R,4R,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-methyl-2-methylidene-4-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3R,4R,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-methyl-2-methylidene-4-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptyl] 2,2-dimethylpropanoate
PubChem CID11995011
Molecular FormulaC35H48BrF3O5
Molecular Weight685.66 g/mol
Exact Mass684.26
IUPAC Name[(3R,4R,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-methyl-2-methylidene-4-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptyl] 2,2-dimethylpropanoate
SMILESC=C(COC(=O)C(C)(C)C)[C@@H](C)[C@@H](C[C@@H](C)[C@H]1CC[C@H]2/C(=C/Br)CCC[C@]12C)OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C35H48BrF3O5/c1-22(27-16-17-28-25(20-36)13-12-18-33(27,28)7)19-29(24(3)23(2)21-43-30(40)32(4,5)6)44-31(41)34(42-8,35(37,38)39)26-14-10-9-11-15-26/h9-11,14-15,20,22,24,27-29H,2,12-13,16-19,21H2,1,3-8H3/b25-20+/t22-,24-,27-,28+,29-,33-,34+/m1/s1
InChIKeyQDKQRWKRZSYSIN-OKVWJTFVSA-N
XLogP9.31
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.66
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3R,4R,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-methyl-2-methylidene-4-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptyl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

[(3S,4S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-butyl-2-methylidene-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptyl] 2,2-dimethylpropanoate
CID 11995009
[(3R,4R,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-hydroxy-2-methylidene-3-(2-methylpropyl)heptyl] 2,2-dimethylpropanoate
CID 11995230
(4R,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3,3-dimethyl-2-methylideneheptane-1,4-diol
CID 118213826
[(2E)-2-[(4aR,5R,8aS)-4a-methyl-8-methylidene-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-ylidene]propyl] 2,2-dimethylpropanoate
CID 25158638
[(1R)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 46209790
methyl (2R,3R,6R)-8-(2,2-dimethyl-6-methylidenecyclohexyl)-6-hydroxy-2,6-dimethyl-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoctanoate
CID 46939597
[(2S)-2-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 2,2-dimethylpropanoate
CID 90882626
(2R,6R)-6-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-tert-butyl-3-dimethylsilyloxy-2-methylheptanoic acid
CID 173275145
[(4S,6S)-2-methyl-6-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-2-en-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 50994472
[(2R)-1-[(5S,6S)-5-ethenyl-5-methyl-6-(3-oxoprop-1-en-2-yl)cyclohexen-1-yl]propan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 122363578
[(3S,4S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-hydroxy-2-methylidene-3-phenylheptyl] 2,2-dimethylpropanoate;(3S,4R,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylidene-3-phenylheptane-1,4-diol;(3S,4S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylidene-3-phenylheptane-1,4-diol;(4S,5R)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-phenyloxolan-2-one;(4S,5S)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-phenyloxolan-2-one;tert-butyl-[(1S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-ethenylhex-5-ynoxy]-dimethylsilane;2,2-dimethylpropanoyl chloride;dioxomanganese;hydrofluoride
CID 161218845
(1S,3R)-3-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-[1-(3-hydroxyprop-1-en-2-yl)cyclopropyl]butan-1-ol
CID 134972028

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-methyl-2-methylidene-4-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptyl] 2,2-dimethylpropanoate?
The IUPAC name of [(3R,4R,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-methyl-2-methylidene-4-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptyl] 2,2-dimethylpropanoate (CID 11995011) is [(3R,4R,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-methyl-2-methylidene-4-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3R,4R,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-methyl-2-methylidene-4-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(3R,4R,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-methyl-2-methylidene-4-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptyl] 2,2-dimethylpropanoate is C=C(COC(=O)C(C)(C)C)[C@@H](C)[C@@H](C[C@@H](C)[C@H]1CC[C@H]2/C(=C/Br)CCC[C@]12C)OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(3R,4R,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-methyl-2-methylidene-4-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptyl] 2,2-dimethylpropanoate?
The InChIKey is QDKQRWKRZSYSIN-OKVWJTFVSA-N. The full InChI is InChI=1S/C35H48BrF3O5/c1-22(27-16-17-28-25(20-36)13-12-18-33(27,28)7)19-29(24(3)23(2)21-43-30(40)32(4,5)6)44-31(41)34(42-8,35(37,38)39)26-14-10-9-11-15-26/h9-11,14-15,20,22,24,27-29H,2,12-13,16-19,21H2,1,3-8H3/b25-20+/t22-,24-,27-,28+,29-,33-,34+/m1/s1.
What are the key properties of [(3R,4R,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-methyl-2-methylidene-4-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptyl] 2,2-dimethylpropanoate?
[(3R,4R,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-methyl-2-methylidene-4-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptyl] 2,2-dimethylpropanoate has a molecular weight of 685.66 g/mol, XLogP of 9.31, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-methyl-2-methylidene-4-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11995011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).