tert-butyl (1S,2R,3S,4S,6S)-6-hydroxy-2-(4-methoxyphenyl)-3-nitro-2'-oxo-4-phenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate

C31H32N2O7 — CID 71659156

IUPACtert-butyl (1S,2R,3S,4S,6S)-6-hydroxy-2-(4-methoxyphenyl)-3-nitro-2'-oxo-4-phenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate
SMILESCOc1ccc([C@H]2[C@@H]([N+](=O)[O-])[C@H](c3ccccc3)C[C@H](O)[C@]23C(=O)N(C(=O)OC(C)(C)C)c2ccccc23)cc1
InChIInChI=1S/C31H32N2O7/c1-30(2,3)40-29(36)32-24-13-9-8-12-23(24)31(28(32)35)25(34)18-22(19-10-6-5-7-11-19)27(33(37)38)26(31)20-14-16-21(39-4)17-15-20/h5-17,22,25-27,34H,18H2,1-4H3/t22-,25-,26-,27-,31-/m0/s1
InChIKeyDFMLWMVZUZCDCR-FLMWBLAISA-N
MW544.60 g/mol
LogP5.19
Rot. Bonds4

About tert-butyl (1S,2R,3S,4S,6S)-6-hydroxy-2-(4-methoxyphenyl)-3-nitro-2'-oxo-4-phenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate

tert-butyl (1S,2R,3S,4S,6S)-6-hydroxy-2-(4-methoxyphenyl)-3-nitro-2'-oxo-4-phenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate (PubChem CID 71659156) has the molecular formula C31H32N2O7 and a molecular weight of 544.60 g/mol. Its IUPAC name is tert-butyl (1S,2R,3S,4S,6S)-6-hydroxy-2-(4-methoxyphenyl)-3-nitro-2'-oxo-4-phenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2R,3S,4S,6S)-6-hydroxy-2-(4-methoxyphenyl)-3-nitro-2'-oxo-4-phenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate
PubChem CID71659156
Molecular FormulaC31H32N2O7
Molecular Weight544.60 g/mol
Exact Mass544.22
IUPAC Nametert-butyl (1S,2R,3S,4S,6S)-6-hydroxy-2-(4-methoxyphenyl)-3-nitro-2'-oxo-4-phenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate
SMILESCOc1ccc([C@H]2[C@@H]([N+](=O)[O-])[C@H](c3ccccc3)C[C@H](O)[C@]23C(=O)N(C(=O)OC(C)(C)C)c2ccccc23)cc1
InChIInChI=1S/C31H32N2O7/c1-30(2,3)40-29(36)32-24-13-9-8-12-23(24)31(28(32)35)25(34)18-22(19-10-6-5-7-11-19)27(33(37)38)26(31)20-14-16-21(39-4)17-15-20/h5-17,22,25-27,34H,18H2,1-4H3/t22-,25-,26-,27-,31-/m0/s1
InChIKeyDFMLWMVZUZCDCR-FLMWBLAISA-N
XLogP5.19
TPSA119.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.60
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (1R,2R,3R,4S,6R)-2-(4-cyanophenyl)-6-hydroxy-3-nitro-2'-oxo-4-phenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate
CID 71659677
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 (1S,2R,3S)-2-nitro-2'-oxo-3-phenylspiro[cyclopropane-1,3'-indole]-1'-carboxylate
CID 102292363
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
dimethyl (2R,3S,4S,6S)-6-hydroxy-3-nitro-2,4-diphenylcyclohexane-1,1-dicarboxylate
CID 154713554
tert-butyl (3R)-3-nitro-2-oxo-3-phenylindole-1-carboxylate
CID 164681239
tert-butyl (3R)-3-benzyl-3-[(1S,2S,3S,4S,5R)-2-(2-ethoxy-2-oxoethyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-(4-methoxyphenyl)-5-nitrocyclopentyl]-2-oxoindole-1-carboxylate
CID 122386909
tert-butyl (3R)-3-(4-methoxyphenyl)-2-oxo-3,4-dihydroquinoline-1-carboxylate
CID 154717007
dimethyl (2R,3R,4R,6R)-2-(4-cyanophenyl)-6-hydroxy-3-nitro-4-phenylcyclohexane-1,1-dicarboxylate
CID 154713553
1-O'-tert-butyl 1-O-ethyl (1R,2S,3S,6R)-3-(2-ethoxy-2-oxoethyl)-6-nitro-2'-oxospiro[cyclohexane-2,3'-indole]-1,1'-dicarboxylate
CID 122380076
3-(4-methoxyphenyl)-4-nitro-5-phenyl-2-(3-phenylprop-2-enoyl)cyclohexan-1-one
CID 67249684
tert-butyl (3S)-3-[(1S,2S,3S,4S,5R)-2-(2-ethoxy-2-oxoethyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]-5-nitro-4-phenylcyclopentyl]-2-oxo-3-phenylindole-1-carboxylate
CID 122386902

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2R,3S,4S,6S)-6-hydroxy-2-(4-methoxyphenyl)-3-nitro-2'-oxo-4-phenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate?
The IUPAC name of tert-butyl (1S,2R,3S,4S,6S)-6-hydroxy-2-(4-methoxyphenyl)-3-nitro-2'-oxo-4-phenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate (CID 71659156) is tert-butyl (1S,2R,3S,4S,6S)-6-hydroxy-2-(4-methoxyphenyl)-3-nitro-2'-oxo-4-phenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate.
What is the SMILES notation for tert-butyl (1S,2R,3S,4S,6S)-6-hydroxy-2-(4-methoxyphenyl)-3-nitro-2'-oxo-4-phenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate?
The canonical SMILES for tert-butyl (1S,2R,3S,4S,6S)-6-hydroxy-2-(4-methoxyphenyl)-3-nitro-2'-oxo-4-phenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate is COc1ccc([C@H]2[C@@H]([N+](=O)[O-])[C@H](c3ccccc3)C[C@H](O)[C@]23C(=O)N(C(=O)OC(C)(C)C)c2ccccc23)cc1.
What is the InChIKey of tert-butyl (1S,2R,3S,4S,6S)-6-hydroxy-2-(4-methoxyphenyl)-3-nitro-2'-oxo-4-phenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate?
The InChIKey is DFMLWMVZUZCDCR-FLMWBLAISA-N. The full InChI is InChI=1S/C31H32N2O7/c1-30(2,3)40-29(36)32-24-13-9-8-12-23(24)31(28(32)35)25(34)18-22(19-10-6-5-7-11-19)27(33(37)38)26(31)20-14-16-21(39-4)17-15-20/h5-17,22,25-27,34H,18H2,1-4H3/t22-,25-,26-,27-,31-/m0/s1.
What are the key properties of tert-butyl (1S,2R,3S,4S,6S)-6-hydroxy-2-(4-methoxyphenyl)-3-nitro-2'-oxo-4-phenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate?
tert-butyl (1S,2R,3S,4S,6S)-6-hydroxy-2-(4-methoxyphenyl)-3-nitro-2'-oxo-4-phenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate has a molecular weight of 544.60 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,2R,3S,4S,6S)-6-hydroxy-2-(4-methoxyphenyl)-3-nitro-2'-oxo-4-phenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate is sourced from PubChem (CID 71659156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).