methyl (2S)-1'-[(3-chlorophenyl)methyl]-2-[(2R)-3-hydroxy-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate

C27H33ClO3 — CID 171465576

IUPACmethyl (2S)-1'-[(3-chlorophenyl)methyl]-2-[(2R)-3-hydroxy-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate
SMILESCOC(=O)C1(Cc2cccc(Cl)c2)CCC2(CC1)c1ccccc1C[C@@H]2C[C@@H](C)CO
InChIInChI=1S/C27H33ClO3/c1-19(18-29)14-22-16-21-7-3-4-9-24(21)27(22)12-10-26(11-13-27,25(30)31-2)17-20-6-5-8-23(28)15-20/h3-9,15,19,22,29H,10-14,16-18H2,1-2H3/t19-,22+,26?,27?/m1/s1
InChIKeyOLQLRDBCSQMLOC-WZORPZGASA-N
MW441.01 g/mol
LogP5.74
Rot. Bonds6

About methyl (2S)-1'-[(3-chlorophenyl)methyl]-2-[(2R)-3-hydroxy-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate

methyl (2S)-1'-[(3-chlorophenyl)methyl]-2-[(2R)-3-hydroxy-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate (PubChem CID 171465576) has the molecular formula C27H33ClO3 and a molecular weight of 441.01 g/mol. Its IUPAC name is methyl (2S)-1'-[(3-chlorophenyl)methyl]-2-[(2R)-3-hydroxy-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1'-[(3-chlorophenyl)methyl]-2-[(2R)-3-hydroxy-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate
PubChem CID171465576
Molecular FormulaC27H33ClO3
Molecular Weight441.01 g/mol
Exact Mass440.21
IUPAC Namemethyl (2S)-1'-[(3-chlorophenyl)methyl]-2-[(2R)-3-hydroxy-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate
SMILESCOC(=O)C1(Cc2cccc(Cl)c2)CCC2(CC1)c1ccccc1C[C@@H]2C[C@@H](C)CO
InChIInChI=1S/C27H33ClO3/c1-19(18-29)14-22-16-21-7-3-4-9-24(21)27(22)12-10-26(11-13-27,25(30)31-2)17-20-6-5-8-23(28)15-20/h3-9,15,19,22,29H,10-14,16-18H2,1-2H3/t19-,22+,26?,27?/m1/s1
InChIKeyOLQLRDBCSQMLOC-WZORPZGASA-N
XLogP5.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.01
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-1'-(3-chloroanilino)-2-[(2R)-3-hydroxy-2-phenylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate
CID 175770141
methyl (2R)-1'-(3-chloroanilino)-5,6-dihydroxy-2-(3-hydroxy-2-methylpropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate
CID 164582798
methyl (2S)-1'-(3-chloroanilino)-5,6-difluoro-2-[(2R)-3-hydroxy-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate
CID 175770125
methyl 1'-(3-chloroanilino)-6-[(2R)-3-hydroxy-2-methylpropyl]spiro[2,3,5,6-tetrahydrocyclopenta[f][1]benzofuran-7,4'-cyclohexane]-1'-carboxylate
CID 175770216
methyl 1'-(3-chloroanilino)-2-(3-oxopropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate
CID 164583154
methyl (3S,7S)-1'-(3-chloroanilino)-7-[(2R)-3-hydroxy-2-methylpropyl]-3-methylspiro[2,3,7,8-tetrahydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylate
CID 164582505
methyl (3R,7S)-1'-(3-chloroanilino)-7-[(2R)-3-hydroxy-2-methylpropyl]-3-methylspiro[2,3,6,7-tetrahydrocyclopenta[g][1,4]benzodioxine-8,4'-cyclohexane]-1'-carboxylate
CID 175770143
methyl (4S,8S)-1'-(3-chloroanilino)-8-[(2R)-3-hydroxy-2-methylpropyl]-4-methylspiro[3,4,7,8-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-9,4'-cyclohexane]-1'-carboxylate
CID 164583674
methyl 1'-(3-chloroanilino)-2-[(2R)-3-(3,5-dimethyl-4-oxo-5,6,7,8-tetrahydroquinolin-1-yl)-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate
CID 175964216
methyl 1-[(3-methylphenyl)methyl]cyclopropane-1-carboxylate
CID 116929872
(2S)-2-[(2R)-3-[[(5aS,8aS)-5,5a,6,7,8,8a-hexahydropentaleno[2,1-b]pyridin-1-yl]oxy]-2-methylpropyl]-1'-(3-chloroanilino)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 164583095
(2S)-2-[(2R)-3-[[(5aR,8aS)-5,5a,6,7,8,8a-hexahydropentaleno[2,1-b]pyridin-1-yl]oxy]-2-methylpropyl]-1'-(3-chloroanilino)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 171918459

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1'-[(3-chlorophenyl)methyl]-2-[(2R)-3-hydroxy-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate?
The IUPAC name of methyl (2S)-1'-[(3-chlorophenyl)methyl]-2-[(2R)-3-hydroxy-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate (CID 171465576) is methyl (2S)-1'-[(3-chlorophenyl)methyl]-2-[(2R)-3-hydroxy-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate.
What is the SMILES notation for methyl (2S)-1'-[(3-chlorophenyl)methyl]-2-[(2R)-3-hydroxy-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate?
The canonical SMILES for methyl (2S)-1'-[(3-chlorophenyl)methyl]-2-[(2R)-3-hydroxy-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate is COC(=O)C1(Cc2cccc(Cl)c2)CCC2(CC1)c1ccccc1C[C@@H]2C[C@@H](C)CO.
What is the InChIKey of methyl (2S)-1'-[(3-chlorophenyl)methyl]-2-[(2R)-3-hydroxy-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate?
The InChIKey is OLQLRDBCSQMLOC-WZORPZGASA-N. The full InChI is InChI=1S/C27H33ClO3/c1-19(18-29)14-22-16-21-7-3-4-9-24(21)27(22)12-10-26(11-13-27,25(30)31-2)17-20-6-5-8-23(28)15-20/h3-9,15,19,22,29H,10-14,16-18H2,1-2H3/t19-,22+,26?,27?/m1/s1.
What are the key properties of methyl (2S)-1'-[(3-chlorophenyl)methyl]-2-[(2R)-3-hydroxy-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate?
methyl (2S)-1'-[(3-chlorophenyl)methyl]-2-[(2R)-3-hydroxy-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate has a molecular weight of 441.01 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1'-[(3-chlorophenyl)methyl]-2-[(2R)-3-hydroxy-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate is sourced from PubChem (CID 171465576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).