ditert-butyl (1R,2S,6S)-4-formyl-2-methyl-2'-oxospiro[cyclohex-3-ene-6,3'-indole]-1,1'-dicarboxylate

C25H31NO6 — CID 135055059

IUPACditert-butyl (1R,2S,6S)-4-formyl-2-methyl-2'-oxospiro[cyclohex-3-ene-6,3'-indole]-1,1'-dicarboxylate
SMILESC[C@H]1C=C(C=O)C[C@]2(C(=O)N(C(=O)OC(C)(C)C)c3ccccc32)[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C25H31NO6/c1-15-12-16(14-27)13-25(19(15)20(28)31-23(2,3)4)17-10-8-9-11-18(17)26(21(25)29)22(30)32-24(5,6)7/h8-12,14-15,19H,13H2,1-7H3/t15-,19-,25+/m0/s1
InChIKeyZSFWCNAWXJIJAV-AMBFMVRQSA-N
MW441.52 g/mol
LogP4.33
Rot. Bonds2

About ditert-butyl (1R,2S,6S)-4-formyl-2-methyl-2'-oxospiro[cyclohex-3-ene-6,3'-indole]-1,1'-dicarboxylate

ditert-butyl (1R,2S,6S)-4-formyl-2-methyl-2'-oxospiro[cyclohex-3-ene-6,3'-indole]-1,1'-dicarboxylate (PubChem CID 135055059) has the molecular formula C25H31NO6 and a molecular weight of 441.52 g/mol. Its IUPAC name is ditert-butyl (1R,2S,6S)-4-formyl-2-methyl-2'-oxospiro[cyclohex-3-ene-6,3'-indole]-1,1'-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (1R,2S,6S)-4-formyl-2-methyl-2'-oxospiro[cyclohex-3-ene-6,3'-indole]-1,1'-dicarboxylate
PubChem CID135055059
Molecular FormulaC25H31NO6
Molecular Weight441.52 g/mol
Exact Mass441.22
IUPAC Nameditert-butyl (1R,2S,6S)-4-formyl-2-methyl-2'-oxospiro[cyclohex-3-ene-6,3'-indole]-1,1'-dicarboxylate
SMILESC[C@H]1C=C(C=O)C[C@]2(C(=O)N(C(=O)OC(C)(C)C)c3ccccc32)[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C25H31NO6/c1-15-12-16(14-27)13-25(19(15)20(28)31-23(2,3)4)17-10-8-9-11-18(17)26(21(25)29)22(30)32-24(5,6)7/h8-12,14-15,19H,13H2,1-7H3/t15-,19-,25+/m0/s1
InChIKeyZSFWCNAWXJIJAV-AMBFMVRQSA-N
XLogP4.33
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

ethyl (1S,2S)-2'-oxospiro[cyclopropane-2,3'-indoline]-1-carboxylate
CID 15956407
ethyl 2-amino-1'-methyl-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate
CID 4305752
Ethyl 2-amino-7,7-dimethyl-2',5-dioxo-1',2',5,6,7,8-hexahydrospiro[chromene-4,3'-indole]-3-carboxylate
CID 2860287
(S)-butyl 2-amino-2',5-dioxo-5,6,7,8-tetrahydrospiro[chromene-4,3'-indoline]-3-carboxylate
CID 661495
Isopropyl 5'-acetyl-2'-amino-6'-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-3'-carboxylate
CID 2961861
butyl (4S)-2-amino-1'-methyl-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate
CID 5389313
butyl (4S)-2-amino-1',7,7-trimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carboxylate
CID 5389285
ethyl (1'R,3'R)-3'-benzoyl-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate
CID 122193089
ethyl (1'S,3'S)-3'-benzoyl-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate
CID 122194579
ethyl (1S,3S)-3-benzoyl-1'-methyl-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate
CID 122194592
ethyl (1S,3S)-1'-methyl-3-(4-methylbenzoyl)-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate
CID 122194594
Tert-butyl 2-(2-oxo-1,3-dihydroindol-3-yl)acetate
CID 69385014

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (1R,2S,6S)-4-formyl-2-methyl-2'-oxospiro[cyclohex-3-ene-6,3'-indole]-1,1'-dicarboxylate?
The IUPAC name of ditert-butyl (1R,2S,6S)-4-formyl-2-methyl-2'-oxospiro[cyclohex-3-ene-6,3'-indole]-1,1'-dicarboxylate (CID 135055059) is ditert-butyl (1R,2S,6S)-4-formyl-2-methyl-2'-oxospiro[cyclohex-3-ene-6,3'-indole]-1,1'-dicarboxylate.
What is the SMILES notation for ditert-butyl (1R,2S,6S)-4-formyl-2-methyl-2'-oxospiro[cyclohex-3-ene-6,3'-indole]-1,1'-dicarboxylate?
The canonical SMILES for ditert-butyl (1R,2S,6S)-4-formyl-2-methyl-2'-oxospiro[cyclohex-3-ene-6,3'-indole]-1,1'-dicarboxylate is C[C@H]1C=C(C=O)C[C@]2(C(=O)N(C(=O)OC(C)(C)C)c3ccccc32)[C@@H]1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (1R,2S,6S)-4-formyl-2-methyl-2'-oxospiro[cyclohex-3-ene-6,3'-indole]-1,1'-dicarboxylate?
The InChIKey is ZSFWCNAWXJIJAV-AMBFMVRQSA-N. The full InChI is InChI=1S/C25H31NO6/c1-15-12-16(14-27)13-25(19(15)20(28)31-23(2,3)4)17-10-8-9-11-18(17)26(21(25)29)22(30)32-24(5,6)7/h8-12,14-15,19H,13H2,1-7H3/t15-,19-,25+/m0/s1.
What are the key properties of ditert-butyl (1R,2S,6S)-4-formyl-2-methyl-2'-oxospiro[cyclohex-3-ene-6,3'-indole]-1,1'-dicarboxylate?
ditert-butyl (1R,2S,6S)-4-formyl-2-methyl-2'-oxospiro[cyclohex-3-ene-6,3'-indole]-1,1'-dicarboxylate has a molecular weight of 441.52 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (1R,2S,6S)-4-formyl-2-methyl-2'-oxospiro[cyclohex-3-ene-6,3'-indole]-1,1'-dicarboxylate is sourced from PubChem (CID 135055059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).