(4aS,5R,5'S,6R)-5'-(furan-3-yl)-1,6-dimethylspiro[3,4,4a,6,7,8-hexahydronaphthalene-5,3'-oxolane]-2,2'-dione

C19H22O4 — CID 165413755

IUPAC(4aS,5R,5'S,6R)-5'-(furan-3-yl)-1,6-dimethylspiro[3,4,4a,6,7,8-hexahydronaphthalene-5,3'-oxolane]-2,2'-dione
SMILESCC1=C2CC[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@H]2CCC1=O
InChIInChI=1S/C19H22O4/c1-11-3-4-14-12(2)16(20)6-5-15(14)19(11)9-17(23-18(19)21)13-7-8-22-10-13/h7-8,10-11,15,17H,3-6,9H2,1-2H3/t11-,15+,17+,19-/m1/s1
InChIKeyZJPWVKOAPYFBMD-DEZHIDQISA-N
MW314.38 g/mol
LogP3.98
Rot. Bonds1

About (4aS,5R,5'S,6R)-5'-(furan-3-yl)-1,6-dimethylspiro[3,4,4a,6,7,8-hexahydronaphthalene-5,3'-oxolane]-2,2'-dione

(4aS,5R,5'S,6R)-5'-(furan-3-yl)-1,6-dimethylspiro[3,4,4a,6,7,8-hexahydronaphthalene-5,3'-oxolane]-2,2'-dione (PubChem CID 165413755) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol. Its IUPAC name is (4aS,5R,5'S,6R)-5'-(furan-3-yl)-1,6-dimethylspiro[3,4,4a,6,7,8-hexahydronaphthalene-5,3'-oxolane]-2,2'-dione.

Molecular Properties

Compound Name(4aS,5R,5'S,6R)-5'-(furan-3-yl)-1,6-dimethylspiro[3,4,4a,6,7,8-hexahydronaphthalene-5,3'-oxolane]-2,2'-dione
PubChem CID165413755
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Name(4aS,5R,5'S,6R)-5'-(furan-3-yl)-1,6-dimethylspiro[3,4,4a,6,7,8-hexahydronaphthalene-5,3'-oxolane]-2,2'-dione
SMILESCC1=C2CC[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@H]2CCC1=O
InChIInChI=1S/C19H22O4/c1-11-3-4-14-12(2)16(20)6-5-15(14)19(11)9-17(23-18(19)21)13-7-8-22-10-13/h7-8,10-11,15,17H,3-6,9H2,1-2H3/t11-,15+,17+,19-/m1/s1
InChIKeyZJPWVKOAPYFBMD-DEZHIDQISA-N
XLogP3.98
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aS,5R,5'S,6R)-5'-(furan-3-yl)-1,6-dimethylspiro[3,4,4a,6,7,8-hexahydronaphthalene-5,3'-oxolane]-2,2'-dione with MolForge

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Related Compounds

5'-(furan-3-yl)-1-hydroxy-10-methylspiro[2-oxatricyclo[6.3.1.04,12]dodec-4(12)-ene-9,3'-oxolane]-2',3-dione
CID 156602876
(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
(3R,4R,5'S)-5'-(furan-3-yl)-3-methylspiro[2,3,5,6,7,8-hexahydronaphthalene-4,3'-oxolane]-1,2'-dione
CID 53474774
(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
dimethyl 5'-(furan-3-yl)-6-methyl-2'-oxospiro[3,4,4a,6,7,8-hexahydronaphthalene-5,3'-oxolane]-1,8a-dicarboxylate
CID 74135932
[(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
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
(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
(3R,4R,4aS,5'R,7R,8R,8aR)-5'-(furan-3-yl)-3,4,8a-trihydroxy-4,4a,7-trimethylspiro[1,2,3,5,6,7-hexahydronaphthalene-8,3'-oxolane]-2'-one
CID 162852044
(1S,3S,5S,5'S,6R,7R,9R,10R)-5'-(furan-3-yl)-3-hydroxy-7-methylspiro[12,14-dioxatetracyclo[7.4.1.01,10.05,10]tetradecane-6,3'-oxolane]-2',13-dione
CID 636452
5'-(furan-3-yl)-3-hydroxy-7-methylspiro[12,14-dioxatetracyclo[7.4.1.01,10.05,10]tetradecane-6,3'-oxolane]-2',13-dione
CID 5259856
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

Frequently Asked Questions

What is the IUPAC name of (4aS,5R,5'S,6R)-5'-(furan-3-yl)-1,6-dimethylspiro[3,4,4a,6,7,8-hexahydronaphthalene-5,3'-oxolane]-2,2'-dione?
The IUPAC name of (4aS,5R,5'S,6R)-5'-(furan-3-yl)-1,6-dimethylspiro[3,4,4a,6,7,8-hexahydronaphthalene-5,3'-oxolane]-2,2'-dione (CID 165413755) is (4aS,5R,5'S,6R)-5'-(furan-3-yl)-1,6-dimethylspiro[3,4,4a,6,7,8-hexahydronaphthalene-5,3'-oxolane]-2,2'-dione.
What is the SMILES notation for (4aS,5R,5'S,6R)-5'-(furan-3-yl)-1,6-dimethylspiro[3,4,4a,6,7,8-hexahydronaphthalene-5,3'-oxolane]-2,2'-dione?
The canonical SMILES for (4aS,5R,5'S,6R)-5'-(furan-3-yl)-1,6-dimethylspiro[3,4,4a,6,7,8-hexahydronaphthalene-5,3'-oxolane]-2,2'-dione is CC1=C2CC[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@H]2CCC1=O.
What is the InChIKey of (4aS,5R,5'S,6R)-5'-(furan-3-yl)-1,6-dimethylspiro[3,4,4a,6,7,8-hexahydronaphthalene-5,3'-oxolane]-2,2'-dione?
The InChIKey is ZJPWVKOAPYFBMD-DEZHIDQISA-N. The full InChI is InChI=1S/C19H22O4/c1-11-3-4-14-12(2)16(20)6-5-15(14)19(11)9-17(23-18(19)21)13-7-8-22-10-13/h7-8,10-11,15,17H,3-6,9H2,1-2H3/t11-,15+,17+,19-/m1/s1.
What are the key properties of (4aS,5R,5'S,6R)-5'-(furan-3-yl)-1,6-dimethylspiro[3,4,4a,6,7,8-hexahydronaphthalene-5,3'-oxolane]-2,2'-dione?
(4aS,5R,5'S,6R)-5'-(furan-3-yl)-1,6-dimethylspiro[3,4,4a,6,7,8-hexahydronaphthalene-5,3'-oxolane]-2,2'-dione has a molecular weight of 314.38 g/mol, XLogP of 3.98, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,5'S,6R)-5'-(furan-3-yl)-1,6-dimethylspiro[3,4,4a,6,7,8-hexahydronaphthalene-5,3'-oxolane]-2,2'-dione is sourced from PubChem (CID 165413755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).