(1R,4R,5'R,9S,10R)-5'-(furan-2-yl)-4,10-dimethylspiro[2-oxatricyclo[6.3.1.04,12]dodec-8(12)-ene-9,3'-oxolane]-2',3-dione

C20H22O5 — CID 162908443

IUPAC(1R,4R,5'R,9S,10R)-5'-(furan-2-yl)-4,10-dimethylspiro[2-oxatricyclo[6.3.1.04,12]dodec-8(12)-ene-9,3'-oxolane]-2',3-dione
SMILESC[C@@H]1C[C@H]2OC(=O)[C@]3(C)CCCC(=C23)[C@]12C[C@H](c1ccco1)OC2=O
InChIInChI=1S/C20H22O5/c1-11-9-14-16-12(5-3-7-19(16,2)17(21)24-14)20(11)10-15(25-18(20)22)13-6-4-8-23-13/h4,6,8,11,14-15H,3,5,7,9-10H2,1-2H3/t11-,14-,15-,19-,20+/m1/s1
InChIKeyIQEKRSIWCDUGJG-IZHDIEGXSA-N
MW342.39 g/mol
LogP3.71
Rot. Bonds1

About (1R,4R,5'R,9S,10R)-5'-(furan-2-yl)-4,10-dimethylspiro[2-oxatricyclo[6.3.1.04,12]dodec-8(12)-ene-9,3'-oxolane]-2',3-dione

(1R,4R,5'R,9S,10R)-5'-(furan-2-yl)-4,10-dimethylspiro[2-oxatricyclo[6.3.1.04,12]dodec-8(12)-ene-9,3'-oxolane]-2',3-dione (PubChem CID 162908443) has the molecular formula C20H22O5 and a molecular weight of 342.39 g/mol. Its IUPAC name is (1R,4R,5'R,9S,10R)-5'-(furan-2-yl)-4,10-dimethylspiro[2-oxatricyclo[6.3.1.04,12]dodec-8(12)-ene-9,3'-oxolane]-2',3-dione.

Molecular Properties

Compound Name(1R,4R,5'R,9S,10R)-5'-(furan-2-yl)-4,10-dimethylspiro[2-oxatricyclo[6.3.1.04,12]dodec-8(12)-ene-9,3'-oxolane]-2',3-dione
PubChem CID162908443
Molecular FormulaC20H22O5
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Name(1R,4R,5'R,9S,10R)-5'-(furan-2-yl)-4,10-dimethylspiro[2-oxatricyclo[6.3.1.04,12]dodec-8(12)-ene-9,3'-oxolane]-2',3-dione
SMILESC[C@@H]1C[C@H]2OC(=O)[C@]3(C)CCCC(=C23)[C@]12C[C@H](c1ccco1)OC2=O
InChIInChI=1S/C20H22O5/c1-11-9-14-16-12(5-3-7-19(16,2)17(21)24-14)20(11)10-15(25-18(20)22)13-6-4-8-23-13/h4,6,8,11,14-15H,3,5,7,9-10H2,1-2H3/t11-,14-,15-,19-,20+/m1/s1
InChIKeyIQEKRSIWCDUGJG-IZHDIEGXSA-N
XLogP3.71
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,4R,5'R,9S,10R)-5'-(furan-2-yl)-4,10-dimethylspiro[2-oxatricyclo[6.3.1.04,12]dodec-8(12)-ene-9,3'-oxolane]-2',3-dione with MolForge

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Related Compounds

(1S,5'S,8R,9R,10R)-5'-(furan-2-yl)-10-methylspiro[2-oxatricyclo[6.3.1.04,12]dodec-4(12)-ene-9,3'-oxolane]-2',3-dione
CID 162966136
dimethyl 8-acetyloxy-5'-(furan-3-yl)-6-methyl-2'-oxospiro[2,3,4,6,7,8-hexahydronaphthalene-5,3'-oxolane]-1,1-dicarboxylate
CID 163083887
(3aS,5'S,6aS,7R,8S,10S,10aR)-5'-(furan-2-yl)-3a,10-dihydroxy-8-methylspiro[1,6,6a,8,9,10-hexahydrobenzo[d][2]benzofuran-7,3'-oxolane]-2',3-dione
CID 163044116
(8R)-8-(furan-2-yl)-9,9-dimethyl-7-oxaspiro[4.5]decane-6,10-dione
CID 974943
2-(5,5-dimethyloxolan-2-yl)furan
CID 21036269
(2R,6R,8S)-2-(furan-2-yl)-8-nonyl-1,7-dioxaspiro[5.5]undecane
CID 102182624
(2S,6S)-2-(furan-2-yl)-6-methyloxane
CID 25138454
5-(furan-2-yl)-2-propan-2-ylideneoxolan-3-one
CID 23250320
(3R)-3-(furan-2-yl)-5,5-dimethyloxolane-2-carbaldehyde
CID 59963922
5-(furan-2-yl)-3-(oxomethylidene)oxolan-2-one
CID 86741509
(7S,11S)-7-(4-bromophenyl)-11-(furan-2-yl)-3,3-dimethyl-2,4-dioxaspiro[5.5]undecane-1,5,9-trione
CID 16728087
(6R)-5-ethyl-6-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 92733030

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5'R,9S,10R)-5'-(furan-2-yl)-4,10-dimethylspiro[2-oxatricyclo[6.3.1.04,12]dodec-8(12)-ene-9,3'-oxolane]-2',3-dione?
The IUPAC name of (1R,4R,5'R,9S,10R)-5'-(furan-2-yl)-4,10-dimethylspiro[2-oxatricyclo[6.3.1.04,12]dodec-8(12)-ene-9,3'-oxolane]-2',3-dione (CID 162908443) is (1R,4R,5'R,9S,10R)-5'-(furan-2-yl)-4,10-dimethylspiro[2-oxatricyclo[6.3.1.04,12]dodec-8(12)-ene-9,3'-oxolane]-2',3-dione.
What is the SMILES notation for (1R,4R,5'R,9S,10R)-5'-(furan-2-yl)-4,10-dimethylspiro[2-oxatricyclo[6.3.1.04,12]dodec-8(12)-ene-9,3'-oxolane]-2',3-dione?
The canonical SMILES for (1R,4R,5'R,9S,10R)-5'-(furan-2-yl)-4,10-dimethylspiro[2-oxatricyclo[6.3.1.04,12]dodec-8(12)-ene-9,3'-oxolane]-2',3-dione is C[C@@H]1C[C@H]2OC(=O)[C@]3(C)CCCC(=C23)[C@]12C[C@H](c1ccco1)OC2=O.
What is the InChIKey of (1R,4R,5'R,9S,10R)-5'-(furan-2-yl)-4,10-dimethylspiro[2-oxatricyclo[6.3.1.04,12]dodec-8(12)-ene-9,3'-oxolane]-2',3-dione?
The InChIKey is IQEKRSIWCDUGJG-IZHDIEGXSA-N. The full InChI is InChI=1S/C20H22O5/c1-11-9-14-16-12(5-3-7-19(16,2)17(21)24-14)20(11)10-15(25-18(20)22)13-6-4-8-23-13/h4,6,8,11,14-15H,3,5,7,9-10H2,1-2H3/t11-,14-,15-,19-,20+/m1/s1.
What are the key properties of (1R,4R,5'R,9S,10R)-5'-(furan-2-yl)-4,10-dimethylspiro[2-oxatricyclo[6.3.1.04,12]dodec-8(12)-ene-9,3'-oxolane]-2',3-dione?
(1R,4R,5'R,9S,10R)-5'-(furan-2-yl)-4,10-dimethylspiro[2-oxatricyclo[6.3.1.04,12]dodec-8(12)-ene-9,3'-oxolane]-2',3-dione has a molecular weight of 342.39 g/mol, XLogP of 3.71, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5'R,9S,10R)-5'-(furan-2-yl)-4,10-dimethylspiro[2-oxatricyclo[6.3.1.04,12]dodec-8(12)-ene-9,3'-oxolane]-2',3-dione is sourced from PubChem (CID 162908443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).