dimethyl (3aR,9R,9aS)-1,5'-bis(tert-butylimino)-9a-cyanospiro[3aH-cyclopenta[b]chromene-9,2'-furan]-3,3'-dicarboxylate

C28H31N3O6 — CID 71619573

IUPACdimethyl (3aR,9R,9aS)-1,5'-bis(tert-butylimino)-9a-cyanospiro[3aH-cyclopenta[b]chromene-9,2'-furan]-3,3'-dicarboxylate
SMILESCOC(=O)C1=C/C(=N\C(C)(C)C)[C@]2(C#N)[C@H]1Oc1ccccc1[C@]21O/C(=N/C(C)(C)C)C=C1C(=O)OC
InChIInChI=1S/C28H31N3O6/c1-25(2,3)30-20-13-16(23(32)34-7)22-27(20,15-29)28(17-11-9-10-12-19(17)36-22)18(24(33)35-8)14-21(37-28)31-26(4,5)6/h9-14,22H,1-8H3/b30-20+,31-21+/t22-,27+,28+/m0/s1
InChIKeyZBRMNBTWXLNNLW-ZUCLTTMXSA-N
MW505.57 g/mol
LogP3.83
Rot. Bonds2

About dimethyl (3aR,9R,9aS)-1,5'-bis(tert-butylimino)-9a-cyanospiro[3aH-cyclopenta[b]chromene-9,2'-furan]-3,3'-dicarboxylate

dimethyl (3aR,9R,9aS)-1,5'-bis(tert-butylimino)-9a-cyanospiro[3aH-cyclopenta[b]chromene-9,2'-furan]-3,3'-dicarboxylate (PubChem CID 71619573) has the molecular formula C28H31N3O6 and a molecular weight of 505.57 g/mol. Its IUPAC name is dimethyl (3aR,9R,9aS)-1,5'-bis(tert-butylimino)-9a-cyanospiro[3aH-cyclopenta[b]chromene-9,2'-furan]-3,3'-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aR,9R,9aS)-1,5'-bis(tert-butylimino)-9a-cyanospiro[3aH-cyclopenta[b]chromene-9,2'-furan]-3,3'-dicarboxylate
PubChem CID71619573
Molecular FormulaC28H31N3O6
Molecular Weight505.57 g/mol
Exact Mass505.22
IUPAC Namedimethyl (3aR,9R,9aS)-1,5'-bis(tert-butylimino)-9a-cyanospiro[3aH-cyclopenta[b]chromene-9,2'-furan]-3,3'-dicarboxylate
SMILESCOC(=O)C1=C/C(=N\C(C)(C)C)[C@]2(C#N)[C@H]1Oc1ccccc1[C@]21O/C(=N/C(C)(C)C)C=C1C(=O)OC
InChIInChI=1S/C28H31N3O6/c1-25(2,3)30-20-13-16(23(32)34-7)22-27(20,15-29)28(17-11-9-10-12-19(17)36-22)18(24(33)35-8)14-21(37-28)31-26(4,5)6/h9-14,22H,1-8H3/b30-20+,31-21+/t22-,27+,28+/m0/s1
InChIKeyZBRMNBTWXLNNLW-ZUCLTTMXSA-N
XLogP3.83
TPSA119.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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dimethyl 3-benzoxepine-2,4-dicarboxylate
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(3,3-dimethyl-2H-1-benzofuran-2-yl) acetate
CID 57171732
methyl 2'-(4-chlorophenyl)-1'-cyanospiro[fluorene-9,3'-pyrazole]-4'-carboxylate
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methyl 4'-methylspiro[2H-1-benzofuran-3,1'-cyclohexane]-2-carboxylate
CID 13299907
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CID 98487675
methyl (1S,3aR,8bS)-8b-tert-butyl-1-cyano-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of dimethyl (3aR,9R,9aS)-1,5'-bis(tert-butylimino)-9a-cyanospiro[3aH-cyclopenta[b]chromene-9,2'-furan]-3,3'-dicarboxylate?
The IUPAC name of dimethyl (3aR,9R,9aS)-1,5'-bis(tert-butylimino)-9a-cyanospiro[3aH-cyclopenta[b]chromene-9,2'-furan]-3,3'-dicarboxylate (CID 71619573) is dimethyl (3aR,9R,9aS)-1,5'-bis(tert-butylimino)-9a-cyanospiro[3aH-cyclopenta[b]chromene-9,2'-furan]-3,3'-dicarboxylate.
What is the SMILES notation for dimethyl (3aR,9R,9aS)-1,5'-bis(tert-butylimino)-9a-cyanospiro[3aH-cyclopenta[b]chromene-9,2'-furan]-3,3'-dicarboxylate?
The canonical SMILES for dimethyl (3aR,9R,9aS)-1,5'-bis(tert-butylimino)-9a-cyanospiro[3aH-cyclopenta[b]chromene-9,2'-furan]-3,3'-dicarboxylate is COC(=O)C1=C/C(=N\C(C)(C)C)[C@]2(C#N)[C@H]1Oc1ccccc1[C@]21O/C(=N/C(C)(C)C)C=C1C(=O)OC.
What is the InChIKey of dimethyl (3aR,9R,9aS)-1,5'-bis(tert-butylimino)-9a-cyanospiro[3aH-cyclopenta[b]chromene-9,2'-furan]-3,3'-dicarboxylate?
The InChIKey is ZBRMNBTWXLNNLW-ZUCLTTMXSA-N. The full InChI is InChI=1S/C28H31N3O6/c1-25(2,3)30-20-13-16(23(32)34-7)22-27(20,15-29)28(17-11-9-10-12-19(17)36-22)18(24(33)35-8)14-21(37-28)31-26(4,5)6/h9-14,22H,1-8H3/b30-20+,31-21+/t22-,27+,28+/m0/s1.
What are the key properties of dimethyl (3aR,9R,9aS)-1,5'-bis(tert-butylimino)-9a-cyanospiro[3aH-cyclopenta[b]chromene-9,2'-furan]-3,3'-dicarboxylate?
dimethyl (3aR,9R,9aS)-1,5'-bis(tert-butylimino)-9a-cyanospiro[3aH-cyclopenta[b]chromene-9,2'-furan]-3,3'-dicarboxylate has a molecular weight of 505.57 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aR,9R,9aS)-1,5'-bis(tert-butylimino)-9a-cyanospiro[3aH-cyclopenta[b]chromene-9,2'-furan]-3,3'-dicarboxylate is sourced from PubChem (CID 71619573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).