ditert-butyl (1R,2S,5R,6S)-5'-fluoro-4-formyl-2-methyl-2'-oxo-5-phenylspiro[cyclohex-3-ene-6,3'-indole]-1,1'-dicarboxylate

C31H34FNO6 — CID 135055060

IUPACditert-butyl (1R,2S,5R,6S)-5'-fluoro-4-formyl-2-methyl-2'-oxo-5-phenylspiro[cyclohex-3-ene-6,3'-indole]-1,1'-dicarboxylate
SMILESC[C@H]1C=C(C=O)[C@@H](c2ccccc2)[C@]2(C(=O)N(C(=O)OC(C)(C)C)c3ccc(F)cc32)[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C31H34FNO6/c1-18-15-20(17-34)25(19-11-9-8-10-12-19)31(24(18)26(35)38-29(2,3)4)22-16-21(32)13-14-23(22)33(27(31)36)28(37)39-30(5,6)7/h8-18,24-25H,1-7H3/t18-,24-,25+,31+/m0/s1
InChIKeyRHWCOLDZICAHMX-FARQRRHWSA-N
MW535.61 g/mol
LogP5.86
Rot. Bonds3

About ditert-butyl (1R,2S,5R,6S)-5'-fluoro-4-formyl-2-methyl-2'-oxo-5-phenylspiro[cyclohex-3-ene-6,3'-indole]-1,1'-dicarboxylate

ditert-butyl (1R,2S,5R,6S)-5'-fluoro-4-formyl-2-methyl-2'-oxo-5-phenylspiro[cyclohex-3-ene-6,3'-indole]-1,1'-dicarboxylate (PubChem CID 135055060) has the molecular formula C31H34FNO6 and a molecular weight of 535.61 g/mol. Its IUPAC name is ditert-butyl (1R,2S,5R,6S)-5'-fluoro-4-formyl-2-methyl-2'-oxo-5-phenylspiro[cyclohex-3-ene-6,3'-indole]-1,1'-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (1R,2S,5R,6S)-5'-fluoro-4-formyl-2-methyl-2'-oxo-5-phenylspiro[cyclohex-3-ene-6,3'-indole]-1,1'-dicarboxylate
PubChem CID135055060
Molecular FormulaC31H34FNO6
Molecular Weight535.61 g/mol
Exact Mass535.24
IUPAC Nameditert-butyl (1R,2S,5R,6S)-5'-fluoro-4-formyl-2-methyl-2'-oxo-5-phenylspiro[cyclohex-3-ene-6,3'-indole]-1,1'-dicarboxylate
SMILESC[C@H]1C=C(C=O)[C@@H](c2ccccc2)[C@]2(C(=O)N(C(=O)OC(C)(C)C)c3ccc(F)cc32)[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C31H34FNO6/c1-18-15-20(17-34)25(19-11-9-8-10-12-19)31(24(18)26(35)38-29(2,3)4)22-16-21(32)13-14-23(22)33(27(31)36)28(37)39-30(5,6)7/h8-18,24-25H,1-7H3/t18-,24-,25+,31+/m0/s1
InChIKeyRHWCOLDZICAHMX-FARQRRHWSA-N
XLogP5.86
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.61
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl (1R,2S,5R,6S)-5'-fluoro-4-formyl-2-methyl-2'-oxo-5-phenylspiro[cyclohex-3-ene-6,3'-indole]-1,1'-dicarboxylate?
The IUPAC name of ditert-butyl (1R,2S,5R,6S)-5'-fluoro-4-formyl-2-methyl-2'-oxo-5-phenylspiro[cyclohex-3-ene-6,3'-indole]-1,1'-dicarboxylate (CID 135055060) is ditert-butyl (1R,2S,5R,6S)-5'-fluoro-4-formyl-2-methyl-2'-oxo-5-phenylspiro[cyclohex-3-ene-6,3'-indole]-1,1'-dicarboxylate.
What is the SMILES notation for ditert-butyl (1R,2S,5R,6S)-5'-fluoro-4-formyl-2-methyl-2'-oxo-5-phenylspiro[cyclohex-3-ene-6,3'-indole]-1,1'-dicarboxylate?
The canonical SMILES for ditert-butyl (1R,2S,5R,6S)-5'-fluoro-4-formyl-2-methyl-2'-oxo-5-phenylspiro[cyclohex-3-ene-6,3'-indole]-1,1'-dicarboxylate is C[C@H]1C=C(C=O)[C@@H](c2ccccc2)[C@]2(C(=O)N(C(=O)OC(C)(C)C)c3ccc(F)cc32)[C@@H]1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (1R,2S,5R,6S)-5'-fluoro-4-formyl-2-methyl-2'-oxo-5-phenylspiro[cyclohex-3-ene-6,3'-indole]-1,1'-dicarboxylate?
The InChIKey is RHWCOLDZICAHMX-FARQRRHWSA-N. The full InChI is InChI=1S/C31H34FNO6/c1-18-15-20(17-34)25(19-11-9-8-10-12-19)31(24(18)26(35)38-29(2,3)4)22-16-21(32)13-14-23(22)33(27(31)36)28(37)39-30(5,6)7/h8-18,24-25H,1-7H3/t18-,24-,25+,31+/m0/s1.
What are the key properties of ditert-butyl (1R,2S,5R,6S)-5'-fluoro-4-formyl-2-methyl-2'-oxo-5-phenylspiro[cyclohex-3-ene-6,3'-indole]-1,1'-dicarboxylate?
ditert-butyl (1R,2S,5R,6S)-5'-fluoro-4-formyl-2-methyl-2'-oxo-5-phenylspiro[cyclohex-3-ene-6,3'-indole]-1,1'-dicarboxylate has a molecular weight of 535.61 g/mol, XLogP of 5.86, 3 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)-5'-fluoro-4-formyl-2-methyl-2'-oxo-5-phenylspiro[cyclohex-3-ene-6,3'-indole]-1,1'-dicarboxylate is sourced from PubChem (CID 135055060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).