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

C19H31BrO3 — CID 22882732

IUPAC(2R,6R)-6-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoic acid
SMILESC[C@H](CCC[C@@](C)(O)C(=O)O)[C@H]1CCC2/C(=C/Br)CCC[C@@]21C
InChIInChI=1S/C19H31BrO3/c1-13(6-4-11-19(3,23)17(21)22)15-8-9-16-14(12-20)7-5-10-18(15,16)2/h12-13,15-16,23H,4-11H2,1-3H3,(H,21,22)/b14-12+/t13-,15-,16?,18-,19-/m1/s1
InChIKeyBBQMJICBHWMBCC-KVZXXLPKSA-N
MW387.36 g/mol
LogP5.12
Rot. Bonds6

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

(2R,6R)-6-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoic acid (PubChem CID 22882732) has the molecular formula C19H31BrO3 and a molecular weight of 387.36 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-hydroxy-2-methylheptanoic 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-hydroxy-2-methylheptanoic acid
PubChem CID22882732
Molecular FormulaC19H31BrO3
Molecular Weight387.36 g/mol
Exact Mass386.15
IUPAC Name(2R,6R)-6-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoic acid
SMILESC[C@H](CCC[C@@](C)(O)C(=O)O)[C@H]1CCC2/C(=C/Br)CCC[C@@]21C
InChIInChI=1S/C19H31BrO3/c1-13(6-4-11-19(3,23)17(21)22)15-8-9-16-14(12-20)7-5-10-18(15,16)2/h12-13,15-16,23H,4-11H2,1-3H3,(H,21,22)/b14-12+/t13-,15-,16?,18-,19-/m1/s1
InChIKeyBBQMJICBHWMBCC-KVZXXLPKSA-N
XLogP5.12
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.36
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-hydroxy-2-methylheptanoic 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-hydroxy-2-methylheptanoic acid (CID 22882732) is (2R,6R)-6-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoic 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-hydroxy-2-methylheptanoic 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-hydroxy-2-methylheptanoic acid is C[C@H](CCC[C@@](C)(O)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-hydroxy-2-methylheptanoic acid?
The InChIKey is BBQMJICBHWMBCC-KVZXXLPKSA-N. The full InChI is InChI=1S/C19H31BrO3/c1-13(6-4-11-19(3,23)17(21)22)15-8-9-16-14(12-20)7-5-10-18(15,16)2/h12-13,15-16,23H,4-11H2,1-3H3,(H,21,22)/b14-12+/t13-,15-,16?,18-,19-/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-hydroxy-2-methylheptanoic acid?
(2R,6R)-6-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoic acid has a molecular weight of 387.36 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 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-hydroxy-2-methylheptanoic acid is sourced from PubChem (CID 22882732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).