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

C20H33BrO3 — CID 57190776

IUPACmethyl (2R,6R)-6-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoate
SMILESCOC(=O)[C@](C)(O)CCC[C@@H](C)[C@H]1CCC2C(=CBr)CCC[C@@]21C
InChIInChI=1S/C20H33BrO3/c1-14(7-5-12-20(3,23)18(22)24-4)16-9-10-17-15(13-21)8-6-11-19(16,17)2/h13-14,16-17,23H,5-12H2,1-4H3/t14-,16-,17?,19-,20-/m1/s1
InChIKeyBPWJMAXRYFOFQA-RGUQHTJGSA-N
MW401.39 g/mol
LogP5.21
Rot. Bonds6

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

methyl (2R,6R)-6-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoate (PubChem CID 57190776) has the molecular formula C20H33BrO3 and a molecular weight of 401.39 g/mol. Its IUPAC name is methyl (2R,6R)-6-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoate.

Molecular Properties

Compound Namemethyl (2R,6R)-6-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoate
PubChem CID57190776
Molecular FormulaC20H33BrO3
Molecular Weight401.39 g/mol
Exact Mass400.16
IUPAC Namemethyl (2R,6R)-6-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoate
SMILESCOC(=O)[C@](C)(O)CCC[C@@H](C)[C@H]1CCC2C(=CBr)CCC[C@@]21C
InChIInChI=1S/C20H33BrO3/c1-14(7-5-12-20(3,23)18(22)24-4)16-9-10-17-15(13-21)8-6-11-19(16,17)2/h13-14,16-17,23H,5-12H2,1-4H3/t14-,16-,17?,19-,20-/m1/s1
InChIKeyBPWJMAXRYFOFQA-RGUQHTJGSA-N
XLogP5.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.39
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (2R,6R)-6-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoate 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 methyl (2R,6R)-6-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoate?
The IUPAC name of methyl (2R,6R)-6-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoate (CID 57190776) is methyl (2R,6R)-6-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoate.
What is the SMILES notation for methyl (2R,6R)-6-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoate?
The canonical SMILES for methyl (2R,6R)-6-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoate is COC(=O)[C@](C)(O)CCC[C@@H](C)[C@H]1CCC2C(=CBr)CCC[C@@]21C.
What is the InChIKey of methyl (2R,6R)-6-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoate?
The InChIKey is BPWJMAXRYFOFQA-RGUQHTJGSA-N. The full InChI is InChI=1S/C20H33BrO3/c1-14(7-5-12-20(3,23)18(22)24-4)16-9-10-17-15(13-21)8-6-11-19(16,17)2/h13-14,16-17,23H,5-12H2,1-4H3/t14-,16-,17?,19-,20-/m1/s1.
What are the key properties of methyl (2R,6R)-6-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoate?
methyl (2R,6R)-6-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoate has a molecular weight of 401.39 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,6R)-6-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoate is sourced from PubChem (CID 57190776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).