ethyl (2S,3'S,4'S)-6-bromo-4'-methoxy-3'-methylspiro[1,3-dihydroindene-2,1'-cyclohexane]-1-carboxylate

C19H25BrO3 — CID 90005052

IUPACethyl (2S,3'S,4'S)-6-bromo-4'-methoxy-3'-methylspiro[1,3-dihydroindene-2,1'-cyclohexane]-1-carboxylate
SMILESCCOC(=O)C1c2cc(Br)ccc2C[C@@]12CC[C@H](OC)[C@@H](C)C2
InChIInChI=1S/C19H25BrO3/c1-4-23-18(21)17-15-9-14(20)6-5-13(15)11-19(17)8-7-16(22-3)12(2)10-19/h5-6,9,12,16-17H,4,7-8,10-11H2,1-3H3/t12-,16-,17?,19-/m0/s1
InChIKeyGCKGXWHGQQZPCL-BDJXZNEISA-N
MW381.31 g/mol
LogP4.47
Rot. Bonds3

About ethyl (2S,3'S,4'S)-6-bromo-4'-methoxy-3'-methylspiro[1,3-dihydroindene-2,1'-cyclohexane]-1-carboxylate

ethyl (2S,3'S,4'S)-6-bromo-4'-methoxy-3'-methylspiro[1,3-dihydroindene-2,1'-cyclohexane]-1-carboxylate (PubChem CID 90005052) has the molecular formula C19H25BrO3 and a molecular weight of 381.31 g/mol. Its IUPAC name is ethyl (2S,3'S,4'S)-6-bromo-4'-methoxy-3'-methylspiro[1,3-dihydroindene-2,1'-cyclohexane]-1-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3'S,4'S)-6-bromo-4'-methoxy-3'-methylspiro[1,3-dihydroindene-2,1'-cyclohexane]-1-carboxylate
PubChem CID90005052
Molecular FormulaC19H25BrO3
Molecular Weight381.31 g/mol
Exact Mass380.10
IUPAC Nameethyl (2S,3'S,4'S)-6-bromo-4'-methoxy-3'-methylspiro[1,3-dihydroindene-2,1'-cyclohexane]-1-carboxylate
SMILESCCOC(=O)C1c2cc(Br)ccc2C[C@@]12CC[C@H](OC)[C@@H](C)C2
InChIInChI=1S/C19H25BrO3/c1-4-23-18(21)17-15-9-14(20)6-5-13(15)11-19(17)8-7-16(22-3)12(2)10-19/h5-6,9,12,16-17H,4,7-8,10-11H2,1-3H3/t12-,16-,17?,19-/m0/s1
InChIKeyGCKGXWHGQQZPCL-BDJXZNEISA-N
XLogP4.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.31
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl (2S,3'S,4'S)-6-bromo-4'-methoxy-3'-methylspiro[1,3-dihydroindene-2,1'-cyclohexane]-1-carboxylate 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 ethyl (2S,3'S,4'S)-6-bromo-4'-methoxy-3'-methylspiro[1,3-dihydroindene-2,1'-cyclohexane]-1-carboxylate?
The IUPAC name of ethyl (2S,3'S,4'S)-6-bromo-4'-methoxy-3'-methylspiro[1,3-dihydroindene-2,1'-cyclohexane]-1-carboxylate (CID 90005052) is ethyl (2S,3'S,4'S)-6-bromo-4'-methoxy-3'-methylspiro[1,3-dihydroindene-2,1'-cyclohexane]-1-carboxylate.
What is the SMILES notation for ethyl (2S,3'S,4'S)-6-bromo-4'-methoxy-3'-methylspiro[1,3-dihydroindene-2,1'-cyclohexane]-1-carboxylate?
The canonical SMILES for ethyl (2S,3'S,4'S)-6-bromo-4'-methoxy-3'-methylspiro[1,3-dihydroindene-2,1'-cyclohexane]-1-carboxylate is CCOC(=O)C1c2cc(Br)ccc2C[C@@]12CC[C@H](OC)[C@@H](C)C2.
What is the InChIKey of ethyl (2S,3'S,4'S)-6-bromo-4'-methoxy-3'-methylspiro[1,3-dihydroindene-2,1'-cyclohexane]-1-carboxylate?
The InChIKey is GCKGXWHGQQZPCL-BDJXZNEISA-N. The full InChI is InChI=1S/C19H25BrO3/c1-4-23-18(21)17-15-9-14(20)6-5-13(15)11-19(17)8-7-16(22-3)12(2)10-19/h5-6,9,12,16-17H,4,7-8,10-11H2,1-3H3/t12-,16-,17?,19-/m0/s1.
What are the key properties of ethyl (2S,3'S,4'S)-6-bromo-4'-methoxy-3'-methylspiro[1,3-dihydroindene-2,1'-cyclohexane]-1-carboxylate?
ethyl (2S,3'S,4'S)-6-bromo-4'-methoxy-3'-methylspiro[1,3-dihydroindene-2,1'-cyclohexane]-1-carboxylate has a molecular weight of 381.31 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3'S,4'S)-6-bromo-4'-methoxy-3'-methylspiro[1,3-dihydroindene-2,1'-cyclohexane]-1-carboxylate is sourced from PubChem (CID 90005052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).