methyl (2R)-1'-(3-chloroanilino)-5,6-dihydroxy-2-(3-hydroxy-2-methylpropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate

C26H32ClNO5 — CID 164582798

IUPACmethyl (2R)-1'-(3-chloroanilino)-5,6-dihydroxy-2-(3-hydroxy-2-methylpropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate
SMILESCOC(=O)C1(Nc2cccc(Cl)c2)CCC2(CC1)c1cc(O)c(O)cc1C[C@H]2CC(C)CO
InChIInChI=1S/C26H32ClNO5/c1-16(15-29)10-18-11-17-12-22(30)23(31)14-21(17)25(18)6-8-26(9-7-25,24(32)33-2)28-20-5-3-4-19(27)13-20/h3-5,12-14,16,18,28-31H,6-11,15H2,1-2H3/t16?,18-,25?,26?/m1/s1
InChIKeyPDOXHLRTZIHETM-HARGVKJYSA-N
MW474.00 g/mol
LogP4.78
Rot. Bonds6

About methyl (2R)-1'-(3-chloroanilino)-5,6-dihydroxy-2-(3-hydroxy-2-methylpropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate

methyl (2R)-1'-(3-chloroanilino)-5,6-dihydroxy-2-(3-hydroxy-2-methylpropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate (PubChem CID 164582798) has the molecular formula C26H32ClNO5 and a molecular weight of 474.00 g/mol. Its IUPAC name is methyl (2R)-1'-(3-chloroanilino)-5,6-dihydroxy-2-(3-hydroxy-2-methylpropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-1'-(3-chloroanilino)-5,6-dihydroxy-2-(3-hydroxy-2-methylpropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate
PubChem CID164582798
Molecular FormulaC26H32ClNO5
Molecular Weight474.00 g/mol
Exact Mass473.20
IUPAC Namemethyl (2R)-1'-(3-chloroanilino)-5,6-dihydroxy-2-(3-hydroxy-2-methylpropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate
SMILESCOC(=O)C1(Nc2cccc(Cl)c2)CCC2(CC1)c1cc(O)c(O)cc1C[C@H]2CC(C)CO
InChIInChI=1S/C26H32ClNO5/c1-16(15-29)10-18-11-17-12-22(30)23(31)14-21(17)25(18)6-8-26(9-7-25,24(32)33-2)28-20-5-3-4-19(27)13-20/h3-5,12-14,16,18,28-31H,6-11,15H2,1-2H3/t16?,18-,25?,26?/m1/s1
InChIKeyPDOXHLRTZIHETM-HARGVKJYSA-N
XLogP4.78
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.00
LogP ≤ 54.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

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 (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)-5,6-dihydroxy-2-[(2R)-2-methyl-3-(5,6,7,8-tetrahydroquinolin-4-yloxy)propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate
CID 174163555
methyl (2S)-1'-(3-chloroanilino)-2-[(2R)-3-hydroxy-2-phenylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate
CID 175770141
methyl 1'-(3-chloroanilino)-2-(3-oxopropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate
CID 164583154
methyl 1'-(3-chloroanilino)-6-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,4'-cyclohexane]-1'-carboxylate
CID 164583246
methyl 1'-(3-chloroanilino)-5-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[10,15-dioxatricyclo[7.6.0.03,7]pentadeca-1(9),2,7-triene-4,4'-cyclohexane]-1'-carboxylate
CID 175770178
methyl 1'-(3-chloroanilino)-2-(2-formyl-3-trimethylsilyloxypropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate
CID 164582026
methyl (2S)-1'-[(3-chlorophenyl)methyl]-2-[(2R)-3-hydroxy-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate
CID 171465576

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-1'-(3-chloroanilino)-5,6-dihydroxy-2-(3-hydroxy-2-methylpropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate?
The IUPAC name of methyl (2R)-1'-(3-chloroanilino)-5,6-dihydroxy-2-(3-hydroxy-2-methylpropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate (CID 164582798) is methyl (2R)-1'-(3-chloroanilino)-5,6-dihydroxy-2-(3-hydroxy-2-methylpropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate.
What is the SMILES notation for methyl (2R)-1'-(3-chloroanilino)-5,6-dihydroxy-2-(3-hydroxy-2-methylpropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate?
The canonical SMILES for methyl (2R)-1'-(3-chloroanilino)-5,6-dihydroxy-2-(3-hydroxy-2-methylpropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate is COC(=O)C1(Nc2cccc(Cl)c2)CCC2(CC1)c1cc(O)c(O)cc1C[C@H]2CC(C)CO.
What is the InChIKey of methyl (2R)-1'-(3-chloroanilino)-5,6-dihydroxy-2-(3-hydroxy-2-methylpropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate?
The InChIKey is PDOXHLRTZIHETM-HARGVKJYSA-N. The full InChI is InChI=1S/C26H32ClNO5/c1-16(15-29)10-18-11-17-12-22(30)23(31)14-21(17)25(18)6-8-26(9-7-25,24(32)33-2)28-20-5-3-4-19(27)13-20/h3-5,12-14,16,18,28-31H,6-11,15H2,1-2H3/t16?,18-,25?,26?/m1/s1.
What are the key properties of methyl (2R)-1'-(3-chloroanilino)-5,6-dihydroxy-2-(3-hydroxy-2-methylpropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate?
methyl (2R)-1'-(3-chloroanilino)-5,6-dihydroxy-2-(3-hydroxy-2-methylpropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate has a molecular weight of 474.00 g/mol, XLogP of 4.78, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-1'-(3-chloroanilino)-5,6-dihydroxy-2-(3-hydroxy-2-methylpropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate is sourced from PubChem (CID 164582798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).