(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

C19H20O5 — CID 162966136

IUPAC(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
SMILESC[C@@H]1C[C@@H]2OC(=O)C3=C2[C@@H](CCC3)[C@@]12C[C@@H](c1ccco1)OC2=O
InChIInChI=1S/C19H20O5/c1-10-8-14-16-11(17(20)23-14)4-2-5-12(16)19(10)9-15(24-18(19)21)13-6-3-7-22-13/h3,6-7,10,12,14-15H,2,4-5,8-9H2,1H3/t10-,12-,14+,15+,19-/m1/s1
InChIKeyGTSQALPWCMBFEI-DDYIAVBWSA-N
MW328.36 g/mol
LogP3.32
Rot. Bonds1

About (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

(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 (PubChem CID 162966136) has the molecular formula C19H20O5 and a molecular weight of 328.36 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162966136
Molecular FormulaC19H20O5
Molecular Weight328.36 g/mol
Exact Mass328.13
IUPAC Name(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
SMILESC[C@@H]1C[C@@H]2OC(=O)C3=C2[C@@H](CCC3)[C@@]12C[C@@H](c1ccco1)OC2=O
InChIInChI=1S/C19H20O5/c1-10-8-14-16-11(17(20)23-14)4-2-5-12(16)19(10)9-15(24-18(19)21)13-6-3-7-22-13/h3,6-7,10,12,14-15H,2,4-5,8-9H2,1H3/t10-,12-,14+,15+,19-/m1/s1
InChIKeyGTSQALPWCMBFEI-DDYIAVBWSA-N
XLogP3.32
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(1R,5'S,8S,9R,10R)-5'-[(2R)-2-hydroxy-5-oxo-2H-furan-4-yl]-10-methylspiro[2-oxatricyclo[6.3.1.04,12]dodec-4(12)-ene-9,3'-oxolane]-2',3-dione
CID 163195110
(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
(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
[(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
5-(furan-2-yl)-3-(oxomethylidene)oxolan-2-one
CID 86741509
2-(5,5-dimethyloxolan-2-yl)furan
CID 21036269
(2S,6S)-2-(furan-2-yl)-6-methyloxane
CID 25138454
(8R)-8-(furan-2-yl)-9,9-dimethyl-7-oxaspiro[4.5]decane-6,10-dione
CID 974943
(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
5-(furan-2-yl)-2-propan-2-ylideneoxolan-3-one
CID 23250320
4-(furan-2-yl)-5-methylpyrrolidin-2-one
CID 66108911
2-(furan-2-yl)cyclobutane-1-carboxylic acid
CID 81009452

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1C[C@@H]2OC(=O)C3=C2[C@@H](CCC3)[C@@]12C[C@@H](c1ccco1)OC2=O.
What is the InChIKey of (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?
The InChIKey is GTSQALPWCMBFEI-DDYIAVBWSA-N. The full InChI is InChI=1S/C19H20O5/c1-10-8-14-16-11(17(20)23-14)4-2-5-12(16)19(10)9-15(24-18(19)21)13-6-3-7-22-13/h3,6-7,10,12,14-15H,2,4-5,8-9H2,1H3/t10-,12-,14+,15+,19-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 328.36 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162966136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).