dimethyl 2'-(furan-3-yl)-4a,6-dimethyl-4'-oxospiro[7,8-dihydro-6H-naphthalene-5,3'-oxetane]-1,8a-dicarboxylate

C22H24O7 — CID 162872798

IUPACdimethyl 2'-(furan-3-yl)-4a,6-dimethyl-4'-oxospiro[7,8-dihydro-6H-naphthalene-5,3'-oxetane]-1,8a-dicarboxylate
SMILESCOC(=O)C1=CC=CC2(C)C1(C(=O)OC)CCC(C)C21C(=O)OC1c1ccoc1
InChIInChI=1S/C22H24O7/c1-13-7-10-21(18(24)27-4)15(17(23)26-3)6-5-9-20(21,2)22(13)16(29-19(22)25)14-8-11-28-12-14/h5-6,8-9,11-13,16H,7,10H2,1-4H3
InChIKeyYBEUGFIDXKKVDE-UHFFFAOYSA-N
MW400.43 g/mol
LogP3.13
Rot. Bonds3

About dimethyl 2'-(furan-3-yl)-4a,6-dimethyl-4'-oxospiro[7,8-dihydro-6H-naphthalene-5,3'-oxetane]-1,8a-dicarboxylate

dimethyl 2'-(furan-3-yl)-4a,6-dimethyl-4'-oxospiro[7,8-dihydro-6H-naphthalene-5,3'-oxetane]-1,8a-dicarboxylate (PubChem CID 162872798) has the molecular formula C22H24O7 and a molecular weight of 400.43 g/mol. Its IUPAC name is dimethyl 2'-(furan-3-yl)-4a,6-dimethyl-4'-oxospiro[7,8-dihydro-6H-naphthalene-5,3'-oxetane]-1,8a-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2'-(furan-3-yl)-4a,6-dimethyl-4'-oxospiro[7,8-dihydro-6H-naphthalene-5,3'-oxetane]-1,8a-dicarboxylate
PubChem CID162872798
Molecular FormulaC22H24O7
Molecular Weight400.43 g/mol
Exact Mass400.15
IUPAC Namedimethyl 2'-(furan-3-yl)-4a,6-dimethyl-4'-oxospiro[7,8-dihydro-6H-naphthalene-5,3'-oxetane]-1,8a-dicarboxylate
SMILESCOC(=O)C1=CC=CC2(C)C1(C(=O)OC)CCC(C)C21C(=O)OC1c1ccoc1
InChIInChI=1S/C22H24O7/c1-13-7-10-21(18(24)27-4)15(17(23)26-3)6-5-9-20(21,2)22(13)16(29-19(22)25)14-8-11-28-12-14/h5-6,8-9,11-13,16H,7,10H2,1-4H3
InChIKeyYBEUGFIDXKKVDE-UHFFFAOYSA-N
XLogP3.13
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

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Related Compounds

dimethyl 5'-(furan-3-yl)-6-methyl-2'-oxospiro[3,4,4a,6,7,8-hexahydronaphthalene-5,3'-oxolane]-1,8a-dicarboxylate
CID 74135932
methyl (4aS,5R,6R,8aS)-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-4a,6,7,8-tetrahydronaphthalene-1-carboxylate
CID 162852889
methyl 2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate
CID 14635592
methyl (2R,4aR,6aR,9R,10aS,10bS)-2-(furan-3-yl)-9-hydroxy-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate
CID 56951687
(2R,4aR,6aR,10aS,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,10a-hexahydrobenzo[f]isochromene-7-carboxylic acid
CID 14635578
methyl 7-(furan-3-yl)-9-methyl-4,16-dioxo-3,6,14,17-tetraoxahexacyclo[10.3.2.12,5.01,10.05,9.013,15]octadecane-15-carboxylate
CID 162969812
dimethyl (1S,2R,4aR,5S,5'R,6S,8aR)-2-acetyloxy-5'-(furan-3-yl)-1-hydroxy-6-methyl-2'-oxospiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-5,3'-oxolane]-1,8a-dicarboxylate
CID 162992763
methyl 3-acetyloxy-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
CID 14037446
methyl (1R,3aS,6aR)-6a-methyl-3-oxo-1-phenyl-1,4,5,6-tetrahydrocyclopenta[c]furan-3a-carboxylate
CID 102294596
methyl 2-[(1S,2S,5S,6R,13R,16S)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,14,17-trioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate
CID 162991936
[18-acetyloxy-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-5,14-dioxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-12-en-17-yl] acetate
CID 14485930
methyl 2-[5-(furan-3-yl)-6,10,12,12-tetramethyl-16-methylidene-3,13-dioxo-4-oxatetracyclo[7.6.1.110,14.01,6]heptadecan-11-yl]acetate
CID 163099337

Frequently Asked Questions

What is the IUPAC name of dimethyl 2'-(furan-3-yl)-4a,6-dimethyl-4'-oxospiro[7,8-dihydro-6H-naphthalene-5,3'-oxetane]-1,8a-dicarboxylate?
The IUPAC name of dimethyl 2'-(furan-3-yl)-4a,6-dimethyl-4'-oxospiro[7,8-dihydro-6H-naphthalene-5,3'-oxetane]-1,8a-dicarboxylate (CID 162872798) is dimethyl 2'-(furan-3-yl)-4a,6-dimethyl-4'-oxospiro[7,8-dihydro-6H-naphthalene-5,3'-oxetane]-1,8a-dicarboxylate.
What is the SMILES notation for dimethyl 2'-(furan-3-yl)-4a,6-dimethyl-4'-oxospiro[7,8-dihydro-6H-naphthalene-5,3'-oxetane]-1,8a-dicarboxylate?
The canonical SMILES for dimethyl 2'-(furan-3-yl)-4a,6-dimethyl-4'-oxospiro[7,8-dihydro-6H-naphthalene-5,3'-oxetane]-1,8a-dicarboxylate is COC(=O)C1=CC=CC2(C)C1(C(=O)OC)CCC(C)C21C(=O)OC1c1ccoc1.
What is the InChIKey of dimethyl 2'-(furan-3-yl)-4a,6-dimethyl-4'-oxospiro[7,8-dihydro-6H-naphthalene-5,3'-oxetane]-1,8a-dicarboxylate?
The InChIKey is YBEUGFIDXKKVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O7/c1-13-7-10-21(18(24)27-4)15(17(23)26-3)6-5-9-20(21,2)22(13)16(29-19(22)25)14-8-11-28-12-14/h5-6,8-9,11-13,16H,7,10H2,1-4H3.
What are the key properties of dimethyl 2'-(furan-3-yl)-4a,6-dimethyl-4'-oxospiro[7,8-dihydro-6H-naphthalene-5,3'-oxetane]-1,8a-dicarboxylate?
dimethyl 2'-(furan-3-yl)-4a,6-dimethyl-4'-oxospiro[7,8-dihydro-6H-naphthalene-5,3'-oxetane]-1,8a-dicarboxylate has a molecular weight of 400.43 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2'-(furan-3-yl)-4a,6-dimethyl-4'-oxospiro[7,8-dihydro-6H-naphthalene-5,3'-oxetane]-1,8a-dicarboxylate is sourced from PubChem (CID 162872798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).