[(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

C28H47BrO3 — CID 11995230

IUPAC[(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
SMILESC=C(COC(=O)C(C)(C)C)[C@@H](CC(C)C)[C@H](O)C[C@@H](C)[C@H]1CC[C@H]2/C(=C/Br)CCC[C@]12C
InChIInChI=1S/C28H47BrO3/c1-18(2)14-22(20(4)17-32-26(31)27(5,6)7)25(30)15-19(3)23-11-12-24-21(16-29)10-9-13-28(23,24)8/h16,18-19,22-25,30H,4,9-15,17H2,1-3,5-8H3/b21-16+/t19-,22-,23-,24+,25-,28-/m1/s1
InChIKeyUOZBPXVPHKOWOS-WKBNSZDFSA-N
MW511.59 g/mol
LogP7.68
Rot. Bonds9

About [(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

[(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 (PubChem CID 11995230) has the molecular formula C28H47BrO3 and a molecular weight of 511.59 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]-4-hydroxy-2-methylidene-3-(2-methylpropyl)heptyl] 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]-4-hydroxy-2-methylidene-3-(2-methylpropyl)heptyl] 2,2-dimethylpropanoate
PubChem CID11995230
Molecular FormulaC28H47BrO3
Molecular Weight511.59 g/mol
Exact Mass510.27
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]-4-hydroxy-2-methylidene-3-(2-methylpropyl)heptyl] 2,2-dimethylpropanoate
SMILESC=C(COC(=O)C(C)(C)C)[C@@H](CC(C)C)[C@H](O)C[C@@H](C)[C@H]1CC[C@H]2/C(=C/Br)CCC[C@]12C
InChIInChI=1S/C28H47BrO3/c1-18(2)14-22(20(4)17-32-26(31)27(5,6)7)25(30)15-19(3)23-11-12-24-21(16-29)10-9-13-28(23,24)8/h16,18-19,22-25,30H,4,9-15,17H2,1-3,5-8H3/b21-16+/t19-,22-,23-,24+,25-,28-/m1/s1
InChIKeyUOZBPXVPHKOWOS-WKBNSZDFSA-N
XLogP7.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.59
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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]-4-hydroxy-2-methylidene-3-(2-methylpropyl)heptyl] 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]-2-methylidene-3-(2-methylpropyl)heptane-1,4-diol
CID 58668297
(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,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
[(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
(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
(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
(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
(1R,3aR,4Z,7aR)-4-(bromomethylidene)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-indene
CID 177463192
(4R)-4-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentanal
CID 54226923
[(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

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]-4-hydroxy-2-methylidene-3-(2-methylpropyl)heptyl] 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]-4-hydroxy-2-methylidene-3-(2-methylpropyl)heptyl] 2,2-dimethylpropanoate (CID 11995230) is [(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.
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]-4-hydroxy-2-methylidene-3-(2-methylpropyl)heptyl] 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]-4-hydroxy-2-methylidene-3-(2-methylpropyl)heptyl] 2,2-dimethylpropanoate is C=C(COC(=O)C(C)(C)C)[C@@H](CC(C)C)[C@H](O)C[C@@H](C)[C@H]1CC[C@H]2/C(=C/Br)CCC[C@]12C.
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]-4-hydroxy-2-methylidene-3-(2-methylpropyl)heptyl] 2,2-dimethylpropanoate?
The InChIKey is UOZBPXVPHKOWOS-WKBNSZDFSA-N. The full InChI is InChI=1S/C28H47BrO3/c1-18(2)14-22(20(4)17-32-26(31)27(5,6)7)25(30)15-19(3)23-11-12-24-21(16-29)10-9-13-28(23,24)8/h16,18-19,22-25,30H,4,9-15,17H2,1-3,5-8H3/b21-16+/t19-,22-,23-,24+,25-,28-/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]-4-hydroxy-2-methylidene-3-(2-methylpropyl)heptyl] 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]-4-hydroxy-2-methylidene-3-(2-methylpropyl)heptyl] 2,2-dimethylpropanoate has a molecular weight of 511.59 g/mol, XLogP of 7.68, 9 rotatable bonds, 1 hydrogen bond donors, and 3 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]-4-hydroxy-2-methylidene-3-(2-methylpropyl)heptyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11995230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).