[(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

C38H54BrF3O5 — CID 11995009

IUPAC[(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
SMILESC=C(COC(=O)C(C)(C)C)[C@H](CCCC)[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/C38H54BrF3O5/c1-9-10-18-29(26(3)24-46-33(43)35(4,5)6)32(22-25(2)30-19-20-31-27(23-39)15-14-21-36(30,31)7)47-34(44)37(45-8,38(40,41)42)28-16-12-11-13-17-28/h11-13,16-17,23,25,29-32H,3,9-10,14-15,18-22,24H2,1-2,4-8H3/b27-23+/t25-,29+,30-,31+,32+,36-,37-/m1/s1
InChIKeyNOUPYHCHJHTMFN-UBRIVQPMSA-N
MW727.74 g/mol
LogP10.48
Rot. Bonds14

About [(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

[(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 (PubChem CID 11995009) has the molecular formula C38H54BrF3O5 and a molecular weight of 727.74 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID11995009
Molecular FormulaC38H54BrF3O5
Molecular Weight727.74 g/mol
Exact Mass726.31
IUPAC Name[(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
SMILESC=C(COC(=O)C(C)(C)C)[C@H](CCCC)[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/C38H54BrF3O5/c1-9-10-18-29(26(3)24-46-33(43)35(4,5)6)32(22-25(2)30-19-20-31-27(23-39)15-14-21-36(30,31)7)47-34(44)37(45-8,38(40,41)42)28-16-12-11-13-17-28/h11-13,16-17,23,25,29-32H,3,9-10,14-15,18-22,24H2,1-2,4-8H3/b27-23+/t25-,29+,30-,31+,32+,36-,37-/m1/s1
InChIKeyNOUPYHCHJHTMFN-UBRIVQPMSA-N
XLogP10.48
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.74
LogP ≤ 510.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
(3S,4S,6R)-6-[(1R,3aR,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-butyl-2-methylideneheptane-1,4-diol
CID 90725383
[(3R,4S)-3-methyldec-1-en-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 162538357
[(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
(6S)-6-[(7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
CID 90787147
(6R)-6-[(7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
CID 91126764
(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
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
(2R,6R)-6-[(1R,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-[tert-butyl(dimethyl)silyl]oxy-2-methylheptanoic acid
CID 70184862
(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C(COC(=O)C(C)(C)C)[C@H](CCCC)[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 [(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?
The InChIKey is NOUPYHCHJHTMFN-UBRIVQPMSA-N. The full InChI is InChI=1S/C38H54BrF3O5/c1-9-10-18-29(26(3)24-46-33(43)35(4,5)6)32(22-25(2)30-19-20-31-27(23-39)15-14-21-36(30,31)7)47-34(44)37(45-8,38(40,41)42)28-16-12-11-13-17-28/h11-13,16-17,23,25,29-32H,3,9-10,14-15,18-22,24H2,1-2,4-8H3/b27-23+/t25-,29+,30-,31+,32+,36-,37-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 727.74 g/mol, XLogP of 10.48, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 11995009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).