ditert-butyl (1R,2S,5R,6S)-4-formyl-2,5-dimethyl-2'-oxospiro[cyclohex-3-ene-6,3'-indole]-1,1'-dicarboxylate

C26H33NO6 — CID 135054508

IUPACditert-butyl (1R,2S,5R,6S)-4-formyl-2,5-dimethyl-2'-oxospiro[cyclohex-3-ene-6,3'-indole]-1,1'-dicarboxylate
SMILESC[C@@H]1C(C=O)=C[C@H](C)[C@@H](C(=O)OC(C)(C)C)[C@@]12C(=O)N(C(=O)OC(C)(C)C)c1ccccc12
InChIInChI=1S/C26H33NO6/c1-15-13-17(14-28)16(2)26(20(15)21(29)32-24(3,4)5)18-11-9-10-12-19(18)27(22(26)30)23(31)33-25(6,7)8/h9-16,20H,1-8H3/t15-,16+,20-,26+/m0/s1
InChIKeyUJCZVXVCSXKHPN-KPBNMVKASA-N
MW455.55 g/mol
LogP4.58
Rot. Bonds2

About ditert-butyl (1R,2S,5R,6S)-4-formyl-2,5-dimethyl-2'-oxospiro[cyclohex-3-ene-6,3'-indole]-1,1'-dicarboxylate

ditert-butyl (1R,2S,5R,6S)-4-formyl-2,5-dimethyl-2'-oxospiro[cyclohex-3-ene-6,3'-indole]-1,1'-dicarboxylate (PubChem CID 135054508) has the molecular formula C26H33NO6 and a molecular weight of 455.55 g/mol. Its IUPAC name is ditert-butyl (1R,2S,5R,6S)-4-formyl-2,5-dimethyl-2'-oxospiro[cyclohex-3-ene-6,3'-indole]-1,1'-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (1R,2S,5R,6S)-4-formyl-2,5-dimethyl-2'-oxospiro[cyclohex-3-ene-6,3'-indole]-1,1'-dicarboxylate
PubChem CID135054508
Molecular FormulaC26H33NO6
Molecular Weight455.55 g/mol
Exact Mass455.23
IUPAC Nameditert-butyl (1R,2S,5R,6S)-4-formyl-2,5-dimethyl-2'-oxospiro[cyclohex-3-ene-6,3'-indole]-1,1'-dicarboxylate
SMILESC[C@@H]1C(C=O)=C[C@H](C)[C@@H](C(=O)OC(C)(C)C)[C@@]12C(=O)N(C(=O)OC(C)(C)C)c1ccccc12
InChIInChI=1S/C26H33NO6/c1-15-13-17(14-28)16(2)26(20(15)21(29)32-24(3,4)5)18-11-9-10-12-19(18)27(22(26)30)23(31)33-25(6,7)8/h9-16,20H,1-8H3/t15-,16+,20-,26+/m0/s1
InChIKeyUJCZVXVCSXKHPN-KPBNMVKASA-N
XLogP4.58
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.55
LogP ≤ 54.58
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

Isopropyl 5'-acetyl-2'-amino-6'-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-3'-carboxylate
CID 2961861
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
diethyl (1'S,2'S)-2-oxospiro[1H-indole-3,3'-cyclopropane]-1',2'-dicarboxylate
CID 122193084
diethyl (1S,2S)-1'-methyl-2'-oxospiro[cyclopropane-3,3'-indole]-1,2-dicarboxylate
CID 122193086
ethyl (1S,2S,3S,4R)-1'-methyl-2'-oxospiro[bicyclo[2.2.1]hept-5-ene-3,3'-indole]-2-carboxylate
CID 127048745
ethyl (1S,2R,3R,4R)-1'-acetyl-2'-oxospiro[bicyclo[2.2.1]hept-5-ene-3,3'-indole]-2-carboxylate
CID 127048747
ethyl (1'S,2'R,3R,4'R)-2-oxospiro[1H-indole-3,3'-bicyclo[2.2.1]hept-5-ene]-2'-carboxylate
CID 127050305
ethyl (1S,2S,3S,4R)-1'-acetyl-2'-oxospiro[bicyclo[2.2.1]hept-5-ene-3,3'-indole]-2-carboxylate
CID 127050611

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (1R,2S,5R,6S)-4-formyl-2,5-dimethyl-2'-oxospiro[cyclohex-3-ene-6,3'-indole]-1,1'-dicarboxylate?
The IUPAC name of ditert-butyl (1R,2S,5R,6S)-4-formyl-2,5-dimethyl-2'-oxospiro[cyclohex-3-ene-6,3'-indole]-1,1'-dicarboxylate (CID 135054508) is ditert-butyl (1R,2S,5R,6S)-4-formyl-2,5-dimethyl-2'-oxospiro[cyclohex-3-ene-6,3'-indole]-1,1'-dicarboxylate.
What is the SMILES notation for ditert-butyl (1R,2S,5R,6S)-4-formyl-2,5-dimethyl-2'-oxospiro[cyclohex-3-ene-6,3'-indole]-1,1'-dicarboxylate?
The canonical SMILES for ditert-butyl (1R,2S,5R,6S)-4-formyl-2,5-dimethyl-2'-oxospiro[cyclohex-3-ene-6,3'-indole]-1,1'-dicarboxylate is C[C@@H]1C(C=O)=C[C@H](C)[C@@H](C(=O)OC(C)(C)C)[C@@]12C(=O)N(C(=O)OC(C)(C)C)c1ccccc12.
What is the InChIKey of ditert-butyl (1R,2S,5R,6S)-4-formyl-2,5-dimethyl-2'-oxospiro[cyclohex-3-ene-6,3'-indole]-1,1'-dicarboxylate?
The InChIKey is UJCZVXVCSXKHPN-KPBNMVKASA-N. The full InChI is InChI=1S/C26H33NO6/c1-15-13-17(14-28)16(2)26(20(15)21(29)32-24(3,4)5)18-11-9-10-12-19(18)27(22(26)30)23(31)33-25(6,7)8/h9-16,20H,1-8H3/t15-,16+,20-,26+/m0/s1.
What are the key properties of ditert-butyl (1R,2S,5R,6S)-4-formyl-2,5-dimethyl-2'-oxospiro[cyclohex-3-ene-6,3'-indole]-1,1'-dicarboxylate?
ditert-butyl (1R,2S,5R,6S)-4-formyl-2,5-dimethyl-2'-oxospiro[cyclohex-3-ene-6,3'-indole]-1,1'-dicarboxylate has a molecular weight of 455.55 g/mol, XLogP of 4.58, 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,5R,6S)-4-formyl-2,5-dimethyl-2'-oxospiro[cyclohex-3-ene-6,3'-indole]-1,1'-dicarboxylate is sourced from PubChem (CID 135054508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).