tert-butyl (5S,6R)-1-methoxy-6-methyl-2',3-dioxo-5-(3-phenoxyphenyl)spiro[cyclohexene-4,3'-indole]-1'-carboxylate

C32H31NO6 — CID 122204492

IUPACtert-butyl (5S,6R)-1-methoxy-6-methyl-2',3-dioxo-5-(3-phenoxyphenyl)spiro[cyclohexene-4,3'-indole]-1'-carboxylate
SMILESCOC1=CC(=O)C2(C(=O)N(C(=O)OC(C)(C)C)c3ccccc32)[C@H](c2cccc(Oc3ccccc3)c2)[C@H]1C
InChIInChI=1S/C32H31NO6/c1-20-26(37-5)19-27(34)32(28(20)21-12-11-15-23(18-21)38-22-13-7-6-8-14-22)24-16-9-10-17-25(24)33(29(32)35)30(36)39-31(2,3)4/h6-20,28H,1-5H3/t20-,28-,32?/m0/s1
InChIKeyAYQDHRNXGBQBLC-FEXDLXPWSA-N
MW525.60 g/mol
LogP6.53
Rot. Bonds4

About tert-butyl (5S,6R)-1-methoxy-6-methyl-2',3-dioxo-5-(3-phenoxyphenyl)spiro[cyclohexene-4,3'-indole]-1'-carboxylate

tert-butyl (5S,6R)-1-methoxy-6-methyl-2',3-dioxo-5-(3-phenoxyphenyl)spiro[cyclohexene-4,3'-indole]-1'-carboxylate (PubChem CID 122204492) has the molecular formula C32H31NO6 and a molecular weight of 525.60 g/mol. Its IUPAC name is tert-butyl (5S,6R)-1-methoxy-6-methyl-2',3-dioxo-5-(3-phenoxyphenyl)spiro[cyclohexene-4,3'-indole]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl (5S,6R)-1-methoxy-6-methyl-2',3-dioxo-5-(3-phenoxyphenyl)spiro[cyclohexene-4,3'-indole]-1'-carboxylate
PubChem CID122204492
Molecular FormulaC32H31NO6
Molecular Weight525.60 g/mol
Exact Mass525.22
IUPAC Nametert-butyl (5S,6R)-1-methoxy-6-methyl-2',3-dioxo-5-(3-phenoxyphenyl)spiro[cyclohexene-4,3'-indole]-1'-carboxylate
SMILESCOC1=CC(=O)C2(C(=O)N(C(=O)OC(C)(C)C)c3ccccc32)[C@H](c2cccc(Oc3ccccc3)c2)[C@H]1C
InChIInChI=1S/C32H31NO6/c1-20-26(37-5)19-27(34)32(28(20)21-12-11-15-23(18-21)38-22-13-7-6-8-14-22)24-16-9-10-17-25(24)33(29(32)35)30(36)39-31(2,3)4/h6-20,28H,1-5H3/t20-,28-,32?/m0/s1
InChIKeyAYQDHRNXGBQBLC-FEXDLXPWSA-N
XLogP6.53
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.60
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (1S,2R,3S)-2-nitro-2'-oxo-3-phenylspiro[cyclopropane-1,3'-indole]-1'-carboxylate
CID 102292363
tert-butyl 3-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-oxo-3-phenylindole-1-carboxylate
CID 139259437
tert-butyl 3-[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-oxo-3-phenylindole-1-carboxylate
CID 139259435
tert-butyl (3R)-3-[(1R,2S,3R)-3-hydroxy-2-nitro-2,3-dihydro-1H-inden-1-yl]-2-oxo-3-phenylindole-1-carboxylate
CID 102225503
tert-butyl (3S)-3-(3,5-dimethylphenyl)-2-oxo-3-phenylsulfanylindole-1-carboxylate
CID 102488063
tert-butyl (3R)-3-(3,5-dimethylphenyl)-2-oxo-3-phenylsulfanylindole-1-carboxylate
CID 102488062
tert-butyl 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)-3-[(3-methoxyphenyl)methyl]-2-oxoindole-1-carboxylate
CID 102129830
tert-butyl (3S)-5-methoxy-2-oxo-3-phenyl-3-phenylsulfanylindole-1-carboxylate
CID 102488067
tert-butyl (3R)-3-benzyl-3-ethyl-2-oxoindole-1-carboxylate
CID 56966781
tert-butyl (1R,2R,3R,4R,6R)-6-hydroxy-4-methyl-3-nitro-2'-oxo-2-phenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate
CID 71659953
tert-butyl (3R)-3-nitro-2-oxo-3-phenylindole-1-carboxylate
CID 164681239
tert-butyl (3R)-3-(2-methylprop-1-enyl)-2-oxo-3-phenylindole-1-carboxylate
CID 132549126

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S,6R)-1-methoxy-6-methyl-2',3-dioxo-5-(3-phenoxyphenyl)spiro[cyclohexene-4,3'-indole]-1'-carboxylate?
The IUPAC name of tert-butyl (5S,6R)-1-methoxy-6-methyl-2',3-dioxo-5-(3-phenoxyphenyl)spiro[cyclohexene-4,3'-indole]-1'-carboxylate (CID 122204492) is tert-butyl (5S,6R)-1-methoxy-6-methyl-2',3-dioxo-5-(3-phenoxyphenyl)spiro[cyclohexene-4,3'-indole]-1'-carboxylate.
What is the SMILES notation for tert-butyl (5S,6R)-1-methoxy-6-methyl-2',3-dioxo-5-(3-phenoxyphenyl)spiro[cyclohexene-4,3'-indole]-1'-carboxylate?
The canonical SMILES for tert-butyl (5S,6R)-1-methoxy-6-methyl-2',3-dioxo-5-(3-phenoxyphenyl)spiro[cyclohexene-4,3'-indole]-1'-carboxylate is COC1=CC(=O)C2(C(=O)N(C(=O)OC(C)(C)C)c3ccccc32)[C@H](c2cccc(Oc3ccccc3)c2)[C@H]1C.
What is the InChIKey of tert-butyl (5S,6R)-1-methoxy-6-methyl-2',3-dioxo-5-(3-phenoxyphenyl)spiro[cyclohexene-4,3'-indole]-1'-carboxylate?
The InChIKey is AYQDHRNXGBQBLC-FEXDLXPWSA-N. The full InChI is InChI=1S/C32H31NO6/c1-20-26(37-5)19-27(34)32(28(20)21-12-11-15-23(18-21)38-22-13-7-6-8-14-22)24-16-9-10-17-25(24)33(29(32)35)30(36)39-31(2,3)4/h6-20,28H,1-5H3/t20-,28-,32?/m0/s1.
What are the key properties of tert-butyl (5S,6R)-1-methoxy-6-methyl-2',3-dioxo-5-(3-phenoxyphenyl)spiro[cyclohexene-4,3'-indole]-1'-carboxylate?
tert-butyl (5S,6R)-1-methoxy-6-methyl-2',3-dioxo-5-(3-phenoxyphenyl)spiro[cyclohexene-4,3'-indole]-1'-carboxylate has a molecular weight of 525.60 g/mol, XLogP of 6.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S,6R)-1-methoxy-6-methyl-2',3-dioxo-5-(3-phenoxyphenyl)spiro[cyclohexene-4,3'-indole]-1'-carboxylate is sourced from PubChem (CID 122204492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).