diethyl 2-[(1'R,4S)-8-methoxy-5'-oxospiro[2,3-dihydrochromene-4,2'-cyclohex-3-ene]-1'-yl]propanedioate

C22H26O7 — CID 132573459

IUPACdiethyl 2-[(1'R,4S)-8-methoxy-5'-oxospiro[2,3-dihydrochromene-4,2'-cyclohex-3-ene]-1'-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@H]1CC(=O)C=C[C@@]12CCOc1c(OC)cccc12
InChIInChI=1S/C22H26O7/c1-4-27-20(24)18(21(25)28-5-2)16-13-14(23)9-10-22(16)11-12-29-19-15(22)7-6-8-17(19)26-3/h6-10,16,18H,4-5,11-13H2,1-3H3/t16-,22+/m1/s1
InChIKeyKNCFASNSFDOIIK-ZHRRBRCNSA-N
MW402.44 g/mol
LogP2.60
Rot. Bonds6

About diethyl 2-[(1'R,4S)-8-methoxy-5'-oxospiro[2,3-dihydrochromene-4,2'-cyclohex-3-ene]-1'-yl]propanedioate

diethyl 2-[(1'R,4S)-8-methoxy-5'-oxospiro[2,3-dihydrochromene-4,2'-cyclohex-3-ene]-1'-yl]propanedioate (PubChem CID 132573459) has the molecular formula C22H26O7 and a molecular weight of 402.44 g/mol. Its IUPAC name is diethyl 2-[(1'R,4S)-8-methoxy-5'-oxospiro[2,3-dihydrochromene-4,2'-cyclohex-3-ene]-1'-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(1'R,4S)-8-methoxy-5'-oxospiro[2,3-dihydrochromene-4,2'-cyclohex-3-ene]-1'-yl]propanedioate
PubChem CID132573459
Molecular FormulaC22H26O7
Molecular Weight402.44 g/mol
Exact Mass402.17
IUPAC Namediethyl 2-[(1'R,4S)-8-methoxy-5'-oxospiro[2,3-dihydrochromene-4,2'-cyclohex-3-ene]-1'-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@H]1CC(=O)C=C[C@@]12CCOc1c(OC)cccc12
InChIInChI=1S/C22H26O7/c1-4-27-20(24)18(21(25)28-5-2)16-13-14(23)9-10-22(16)11-12-29-19-15(22)7-6-8-17(19)26-3/h6-10,16,18H,4-5,11-13H2,1-3H3/t16-,22+/m1/s1
InChIKeyKNCFASNSFDOIIK-ZHRRBRCNSA-N
XLogP2.60
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-ethyl-8-methoxy-2,3-dihydrochromen-4-amine
CID 82194434
1-O'-tert-butyl 3-O'-ethyl (3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-1',3'-dicarboxylate
CID 58549551
ethyl 8'-methoxy-4'-oxospiro[cyclopropane-2,1'-naphthalene]-1-carboxylate
CID 102304288
ethyl (2R,3S)-2-(2-methoxyphenyl)-2-methyl-5-oxooxolane-3-carboxylate
CID 101240165
3-ethoxy-6-methoxy-11-nitro-4-oxatetracyclo[7.7.1.01,12.05,17]heptadeca-5,7,9(17),15-tetraen-14-one
CID 68769787
(1S,3S,11R,12R)-3-ethoxy-6-methoxy-11-nitro-4-oxatetracyclo[7.7.1.01,12.05,17]heptadeca-5,7,9(17),15-tetraen-14-one;(1S,3R,11R,12R)-3-ethoxy-6-methoxy-11-nitro-4-oxatetracyclo[7.7.1.01,12.05,17]heptadeca-5,7,9(17),15-tetraen-14-one
CID 159122478
ethyl 3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)cyclohex-3-ene-1-carboxylate
CID 91665568
(1S,12S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-one;trifluoroborane
CID 15981308
ethyl 2-[(1S,4R,4aR,9bS)-9b-(2-ethoxy-2-oxoethyl)-4-hydroxy-6-methoxy-2,3,4,4a-tetrahydro-1H-dibenzofuran-1-yl]acetate
CID 24796496
ethyl 3'-methylspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxylate
CID 138630636
ethyl 2-[[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-methylamino]acetate
CID 30921029
ethyl 2-amino-2-(2,6-dimethoxyphenyl)acetate;hydrochloride
CID 121002575

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(1'R,4S)-8-methoxy-5'-oxospiro[2,3-dihydrochromene-4,2'-cyclohex-3-ene]-1'-yl]propanedioate?
The IUPAC name of diethyl 2-[(1'R,4S)-8-methoxy-5'-oxospiro[2,3-dihydrochromene-4,2'-cyclohex-3-ene]-1'-yl]propanedioate (CID 132573459) is diethyl 2-[(1'R,4S)-8-methoxy-5'-oxospiro[2,3-dihydrochromene-4,2'-cyclohex-3-ene]-1'-yl]propanedioate.
What is the SMILES notation for diethyl 2-[(1'R,4S)-8-methoxy-5'-oxospiro[2,3-dihydrochromene-4,2'-cyclohex-3-ene]-1'-yl]propanedioate?
The canonical SMILES for diethyl 2-[(1'R,4S)-8-methoxy-5'-oxospiro[2,3-dihydrochromene-4,2'-cyclohex-3-ene]-1'-yl]propanedioate is CCOC(=O)C(C(=O)OCC)[C@H]1CC(=O)C=C[C@@]12CCOc1c(OC)cccc12.
What is the InChIKey of diethyl 2-[(1'R,4S)-8-methoxy-5'-oxospiro[2,3-dihydrochromene-4,2'-cyclohex-3-ene]-1'-yl]propanedioate?
The InChIKey is KNCFASNSFDOIIK-ZHRRBRCNSA-N. The full InChI is InChI=1S/C22H26O7/c1-4-27-20(24)18(21(25)28-5-2)16-13-14(23)9-10-22(16)11-12-29-19-15(22)7-6-8-17(19)26-3/h6-10,16,18H,4-5,11-13H2,1-3H3/t16-,22+/m1/s1.
What are the key properties of diethyl 2-[(1'R,4S)-8-methoxy-5'-oxospiro[2,3-dihydrochromene-4,2'-cyclohex-3-ene]-1'-yl]propanedioate?
diethyl 2-[(1'R,4S)-8-methoxy-5'-oxospiro[2,3-dihydrochromene-4,2'-cyclohex-3-ene]-1'-yl]propanedioate has a molecular weight of 402.44 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1'R,4S)-8-methoxy-5'-oxospiro[2,3-dihydrochromene-4,2'-cyclohex-3-ene]-1'-yl]propanedioate is sourced from PubChem (CID 132573459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).