dimethyl 5'-(furan-3-yl)-3-methyl-2'-oxospiro[2,3,4a,5,6,8a-hexahydro-1H-naphthalene-4,3'-oxolane]-1,8-dicarboxylate

C22H26O7 — CID 162886377

IUPACdimethyl 5'-(furan-3-yl)-3-methyl-2'-oxospiro[2,3,4a,5,6,8a-hexahydro-1H-naphthalene-4,3'-oxolane]-1,8-dicarboxylate
SMILESCOC(=O)C1=CCCC2C1C(C(=O)OC)CC(C)C21CC(c2ccoc2)OC1=O
InChIInChI=1S/C22H26O7/c1-12-9-15(20(24)27-3)18-14(19(23)26-2)5-4-6-16(18)22(12)10-17(29-21(22)25)13-7-8-28-11-13/h5,7-8,11-12,15-18H,4,6,9-10H2,1-3H3
InChIKeyCFHBEKRAOBYMDA-UHFFFAOYSA-N
MW402.44 g/mol
LogP3.21
Rot. Bonds3

About dimethyl 5'-(furan-3-yl)-3-methyl-2'-oxospiro[2,3,4a,5,6,8a-hexahydro-1H-naphthalene-4,3'-oxolane]-1,8-dicarboxylate

dimethyl 5'-(furan-3-yl)-3-methyl-2'-oxospiro[2,3,4a,5,6,8a-hexahydro-1H-naphthalene-4,3'-oxolane]-1,8-dicarboxylate (PubChem CID 162886377) has the molecular formula C22H26O7 and a molecular weight of 402.44 g/mol. Its IUPAC name is dimethyl 5'-(furan-3-yl)-3-methyl-2'-oxospiro[2,3,4a,5,6,8a-hexahydro-1H-naphthalene-4,3'-oxolane]-1,8-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5'-(furan-3-yl)-3-methyl-2'-oxospiro[2,3,4a,5,6,8a-hexahydro-1H-naphthalene-4,3'-oxolane]-1,8-dicarboxylate
PubChem CID162886377
Molecular FormulaC22H26O7
Molecular Weight402.44 g/mol
Exact Mass402.17
IUPAC Namedimethyl 5'-(furan-3-yl)-3-methyl-2'-oxospiro[2,3,4a,5,6,8a-hexahydro-1H-naphthalene-4,3'-oxolane]-1,8-dicarboxylate
SMILESCOC(=O)C1=CCCC2C1C(C(=O)OC)CC(C)C21CC(c2ccoc2)OC1=O
InChIInChI=1S/C22H26O7/c1-12-9-15(20(24)27-3)18-14(19(23)26-2)5-4-6-16(18)22(12)10-17(29-21(22)25)13-7-8-28-11-13/h5,7-8,11-12,15-18H,4,6,9-10H2,1-3H3
InChIKeyCFHBEKRAOBYMDA-UHFFFAOYSA-N
XLogP3.21
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze dimethyl 5'-(furan-3-yl)-3-methyl-2'-oxospiro[2,3,4a,5,6,8a-hexahydro-1H-naphthalene-4,3'-oxolane]-1,8-dicarboxylate with MolForge

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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
[5'-(furan-3-yl)-8-methyl-2',3-dioxospiro[5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-7,3'-oxolane]-10-yl] acetate
CID 162902846
(5'S,6aS,7R,8R,10R,10aR)-10-acetyl-5'-(furan-3-yl)-8-methylspiro[5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-7,3'-oxolane]-2',3-dione
CID 101262485
[(1R,3S,4S,4aS,5'R,8aS)-5'-(furan-3-yl)-8,8a-bis(hydroxymethyl)-3-methyl-2'-oxospiro[1,2,3,4a,5,6-hexahydronaphthalene-4,3'-oxolane]-1-yl] acetate
CID 162809187
[(3S,3aR,5'S,6aS,7R,8R,10R,10aR)-3-acetyloxy-5'-(furan-3-yl)-8-methyl-2'-oxospiro[1,3,3a,4,5,6,6a,8,9,10-decahydrobenzo[d][2]benzofuran-7,3'-oxolane]-10-yl] acetate
CID 14396805
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
[(1R,3R,4R,4aS)-5'-(furan-3-yl)-8-(hydroxymethyl)-3-methyl-2'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-4,3'-oxolane]-1-yl] acetate
CID 23928128
methyl (4aR,9S,10R,10aR,10bR)-2-(furan-3-yl)-4a,9,10,10a-tetrahydroxy-6,10b-dimethyl-4-oxo-2,5,6,6a,9,10-hexahydro-1H-benzo[f]isochromene-7-carboxylate
CID 163673951
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
(1R,3R,4R,4aS,5'R)-5'-(furan-3-yl)-1-hydroxy-8-(hydroxymethyl)-3-methylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-4,3'-oxolane]-2'-one
CID 10735323
(1S,4R,5'R,8R,9R,10R,12R)-5'-(furan-3-yl)-12-(hydroxymethyl)-10-methylspiro[2-oxatricyclo[6.3.1.04,12]dodecane-9,3'-oxolane]-2',3-dione
CID 162992215
CID 11145571
CID 11145571

Frequently Asked Questions

What is the IUPAC name of dimethyl 5'-(furan-3-yl)-3-methyl-2'-oxospiro[2,3,4a,5,6,8a-hexahydro-1H-naphthalene-4,3'-oxolane]-1,8-dicarboxylate?
The IUPAC name of dimethyl 5'-(furan-3-yl)-3-methyl-2'-oxospiro[2,3,4a,5,6,8a-hexahydro-1H-naphthalene-4,3'-oxolane]-1,8-dicarboxylate (CID 162886377) is dimethyl 5'-(furan-3-yl)-3-methyl-2'-oxospiro[2,3,4a,5,6,8a-hexahydro-1H-naphthalene-4,3'-oxolane]-1,8-dicarboxylate.
What is the SMILES notation for dimethyl 5'-(furan-3-yl)-3-methyl-2'-oxospiro[2,3,4a,5,6,8a-hexahydro-1H-naphthalene-4,3'-oxolane]-1,8-dicarboxylate?
The canonical SMILES for dimethyl 5'-(furan-3-yl)-3-methyl-2'-oxospiro[2,3,4a,5,6,8a-hexahydro-1H-naphthalene-4,3'-oxolane]-1,8-dicarboxylate is COC(=O)C1=CCCC2C1C(C(=O)OC)CC(C)C21CC(c2ccoc2)OC1=O.
What is the InChIKey of dimethyl 5'-(furan-3-yl)-3-methyl-2'-oxospiro[2,3,4a,5,6,8a-hexahydro-1H-naphthalene-4,3'-oxolane]-1,8-dicarboxylate?
The InChIKey is CFHBEKRAOBYMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O7/c1-12-9-15(20(24)27-3)18-14(19(23)26-2)5-4-6-16(18)22(12)10-17(29-21(22)25)13-7-8-28-11-13/h5,7-8,11-12,15-18H,4,6,9-10H2,1-3H3.
What are the key properties of dimethyl 5'-(furan-3-yl)-3-methyl-2'-oxospiro[2,3,4a,5,6,8a-hexahydro-1H-naphthalene-4,3'-oxolane]-1,8-dicarboxylate?
dimethyl 5'-(furan-3-yl)-3-methyl-2'-oxospiro[2,3,4a,5,6,8a-hexahydro-1H-naphthalene-4,3'-oxolane]-1,8-dicarboxylate has a molecular weight of 402.44 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5'-(furan-3-yl)-3-methyl-2'-oxospiro[2,3,4a,5,6,8a-hexahydro-1H-naphthalene-4,3'-oxolane]-1,8-dicarboxylate is sourced from PubChem (CID 162886377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).