(2R,6R)-6-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methyl-2-trimethylsilyloxyheptanoic acid

C22H39BrO3Si — CID 22882735

IUPAC(2R,6R)-6-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methyl-2-trimethylsilyloxyheptanoic acid
SMILESC[C@H](CCC[C@@](C)(O[Si](C)(C)C)C(=O)O)[C@H]1CCC2/C(=C/Br)CCC[C@@]21C
InChIInChI=1S/C22H39BrO3Si/c1-16(9-7-14-22(3,20(24)25)26-27(4,5)6)18-11-12-19-17(15-23)10-8-13-21(18,19)2/h15-16,18-19H,7-14H2,1-6H3,(H,24,25)/b17-15+/t16-,18-,19?,21-,22-/m1/s1
InChIKeyUUBJAVRWKNJYCZ-KJKLDPADSA-N
MW459.54 g/mol
LogP6.98
Rot. Bonds8

About (2R,6R)-6-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methyl-2-trimethylsilyloxyheptanoic acid

(2R,6R)-6-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methyl-2-trimethylsilyloxyheptanoic acid (PubChem CID 22882735) has the molecular formula C22H39BrO3Si and a molecular weight of 459.54 g/mol. Its IUPAC name is (2R,6R)-6-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methyl-2-trimethylsilyloxyheptanoic acid.

Molecular Properties

Compound Name(2R,6R)-6-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methyl-2-trimethylsilyloxyheptanoic acid
PubChem CID22882735
Molecular FormulaC22H39BrO3Si
Molecular Weight459.54 g/mol
Exact Mass458.19
IUPAC Name(2R,6R)-6-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methyl-2-trimethylsilyloxyheptanoic acid
SMILESC[C@H](CCC[C@@](C)(O[Si](C)(C)C)C(=O)O)[C@H]1CCC2/C(=C/Br)CCC[C@@]21C
InChIInChI=1S/C22H39BrO3Si/c1-16(9-7-14-22(3,20(24)25)26-27(4,5)6)18-11-12-19-17(15-23)10-8-13-21(18,19)2/h15-16,18-19H,7-14H2,1-6H3,(H,24,25)/b17-15+/t16-,18-,19?,21-,22-/m1/s1
InChIKeyUUBJAVRWKNJYCZ-KJKLDPADSA-N
XLogP6.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.54
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,6R)-6-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methyl-2-trimethylsilyloxyheptanoic acid?
The IUPAC name of (2R,6R)-6-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methyl-2-trimethylsilyloxyheptanoic acid (CID 22882735) is (2R,6R)-6-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methyl-2-trimethylsilyloxyheptanoic acid.
What is the SMILES notation for (2R,6R)-6-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methyl-2-trimethylsilyloxyheptanoic acid?
The canonical SMILES for (2R,6R)-6-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methyl-2-trimethylsilyloxyheptanoic acid is C[C@H](CCC[C@@](C)(O[Si](C)(C)C)C(=O)O)[C@H]1CCC2/C(=C/Br)CCC[C@@]21C.
What is the InChIKey of (2R,6R)-6-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methyl-2-trimethylsilyloxyheptanoic acid?
The InChIKey is UUBJAVRWKNJYCZ-KJKLDPADSA-N. The full InChI is InChI=1S/C22H39BrO3Si/c1-16(9-7-14-22(3,20(24)25)26-27(4,5)6)18-11-12-19-17(15-23)10-8-13-21(18,19)2/h15-16,18-19H,7-14H2,1-6H3,(H,24,25)/b17-15+/t16-,18-,19?,21-,22-/m1/s1.
What are the key properties of (2R,6R)-6-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methyl-2-trimethylsilyloxyheptanoic acid?
(2R,6R)-6-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methyl-2-trimethylsilyloxyheptanoic acid has a molecular weight of 459.54 g/mol, XLogP of 6.98, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-6-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methyl-2-trimethylsilyloxyheptanoic acid is sourced from PubChem (CID 22882735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).