[(1R,2R,7R,9S,11S,12R)-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] (2E,4E,6S,7R)-7-hydroxy-6-[2-(5-oxo-2H-furan-3-yl)ethoxy]octa-2,4-dienoate

C29H38O9 — CID 162906380

IUPAC[(1R,2R,7R,9S,11S,12R)-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] (2E,4E,6S,7R)-7-hydroxy-6-[2-(5-oxo-2H-furan-3-yl)ethoxy]octa-2,4-dienoate
SMILESCC1=C[C@H]2O[C@H]3C[C@H](OC(=O)/C=C/C=C/C(OCCC4=CC(=O)OC4)[C@@H](C)O)[C@@](C)([C@@]2(CO)CC1)[C@@]31CO1
InChIInChI=1S/C29H38O9/c1-18-8-10-28(16-30)23(12-18)37-24-14-22(27(28,3)29(24)17-36-29)38-25(32)7-5-4-6-21(19(2)31)34-11-9-20-13-26(33)35-15-20/h4-7,12-13,19,21-24,30-31H,8-11,14-17H2,1-3H3/b6-4+,7-5+/t19-,21?,22+,23-,24+,27+,28-,29-/m1/s1
InChIKeyJGIYRVDWRBKREW-UUGWUUDNSA-N
MW530.61 g/mol
LogP2.32
Rot. Bonds10

About [(1R,2R,7R,9S,11S,12R)-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] (2E,4E,6S,7R)-7-hydroxy-6-[2-(5-oxo-2H-furan-3-yl)ethoxy]octa-2,4-dienoate

[(1R,2R,7R,9S,11S,12R)-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] (2E,4E,6S,7R)-7-hydroxy-6-[2-(5-oxo-2H-furan-3-yl)ethoxy]octa-2,4-dienoate (PubChem CID 162906380) has the molecular formula C29H38O9 and a molecular weight of 530.61 g/mol. Its IUPAC name is [(1R,2R,7R,9S,11S,12R)-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] (2E,4E,6S,7R)-7-hydroxy-6-[2-(5-oxo-2H-furan-3-yl)ethoxy]octa-2,4-dienoate.

Molecular Properties

Compound Name[(1R,2R,7R,9S,11S,12R)-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] (2E,4E,6S,7R)-7-hydroxy-6-[2-(5-oxo-2H-furan-3-yl)ethoxy]octa-2,4-dienoate
PubChem CID162906380
Molecular FormulaC29H38O9
Molecular Weight530.61 g/mol
Exact Mass530.25
IUPAC Name[(1R,2R,7R,9S,11S,12R)-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] (2E,4E,6S,7R)-7-hydroxy-6-[2-(5-oxo-2H-furan-3-yl)ethoxy]octa-2,4-dienoate
SMILESCC1=C[C@H]2O[C@H]3C[C@H](OC(=O)/C=C/C=C/C(OCCC4=CC(=O)OC4)[C@@H](C)O)[C@@](C)([C@@]2(CO)CC1)[C@@]31CO1
InChIInChI=1S/C29H38O9/c1-18-8-10-28(16-30)23(12-18)37-24-14-22(27(28,3)29(24)17-36-29)38-25(32)7-5-4-6-21(19(2)31)34-11-9-20-13-26(33)35-15-20/h4-7,12-13,19,21-24,30-31H,8-11,14-17H2,1-3H3/b6-4+,7-5+/t19-,21?,22+,23-,24+,27+,28-,29-/m1/s1
InChIKeyJGIYRVDWRBKREW-UUGWUUDNSA-N
XLogP2.32
TPSA124.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.61
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,2R,7R,9S,11S,12R)-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] (2E,4E,6S,7R)-7-hydroxy-6-[2-(5-oxo-2H-furan-3-yl)ethoxy]octa-2,4-dienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,7R,9S,11S,12R)-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] (2E,4E,6S,7R)-7-hydroxy-6-[2-(5-oxo-2H-furan-3-yl)ethoxy]octa-2,4-dienoate?
The IUPAC name of [(1R,2R,7R,9S,11S,12R)-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] (2E,4E,6S,7R)-7-hydroxy-6-[2-(5-oxo-2H-furan-3-yl)ethoxy]octa-2,4-dienoate (CID 162906380) is [(1R,2R,7R,9S,11S,12R)-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] (2E,4E,6S,7R)-7-hydroxy-6-[2-(5-oxo-2H-furan-3-yl)ethoxy]octa-2,4-dienoate.
What is the SMILES notation for [(1R,2R,7R,9S,11S,12R)-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] (2E,4E,6S,7R)-7-hydroxy-6-[2-(5-oxo-2H-furan-3-yl)ethoxy]octa-2,4-dienoate?
The canonical SMILES for [(1R,2R,7R,9S,11S,12R)-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] (2E,4E,6S,7R)-7-hydroxy-6-[2-(5-oxo-2H-furan-3-yl)ethoxy]octa-2,4-dienoate is CC1=C[C@H]2O[C@H]3C[C@H](OC(=O)/C=C/C=C/C(OCCC4=CC(=O)OC4)[C@@H](C)O)[C@@](C)([C@@]2(CO)CC1)[C@@]31CO1.
What is the InChIKey of [(1R,2R,7R,9S,11S,12R)-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] (2E,4E,6S,7R)-7-hydroxy-6-[2-(5-oxo-2H-furan-3-yl)ethoxy]octa-2,4-dienoate?
The InChIKey is JGIYRVDWRBKREW-UUGWUUDNSA-N. The full InChI is InChI=1S/C29H38O9/c1-18-8-10-28(16-30)23(12-18)37-24-14-22(27(28,3)29(24)17-36-29)38-25(32)7-5-4-6-21(19(2)31)34-11-9-20-13-26(33)35-15-20/h4-7,12-13,19,21-24,30-31H,8-11,14-17H2,1-3H3/b6-4+,7-5+/t19-,21?,22+,23-,24+,27+,28-,29-/m1/s1.
What are the key properties of [(1R,2R,7R,9S,11S,12R)-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] (2E,4E,6S,7R)-7-hydroxy-6-[2-(5-oxo-2H-furan-3-yl)ethoxy]octa-2,4-dienoate?
[(1R,2R,7R,9S,11S,12R)-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] (2E,4E,6S,7R)-7-hydroxy-6-[2-(5-oxo-2H-furan-3-yl)ethoxy]octa-2,4-dienoate has a molecular weight of 530.61 g/mol, XLogP of 2.32, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,7R,9S,11S,12R)-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] (2E,4E,6S,7R)-7-hydroxy-6-[2-(5-oxo-2H-furan-3-yl)ethoxy]octa-2,4-dienoate is sourced from PubChem (CID 162906380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).