[2-[(5-hydroxy-3-methylpent-2-enoyl)oxymethyl]-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] 6,7-dihydroxyocta-2,4-dienoate

C29H40O9 — CID 73107251

IUPAC[2-[(5-hydroxy-3-methylpent-2-enoyl)oxymethyl]-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] 6,7-dihydroxyocta-2,4-dienoate
SMILESCC(=CC(=O)OCC12CCC(C)=CC1OC1CC(OC(=O)C=CC=CC(O)C(C)O)C2(C)C12CO2)CCO
InChIInChI=1S/C29H40O9/c1-18-9-11-28(16-35-26(34)14-19(2)10-12-30)23(13-18)37-24-15-22(27(28,4)29(24)17-36-29)38-25(33)8-6-5-7-21(32)20(3)31/h5-8,13-14,20-24,30-32H,9-12,15-17H2,1-4H3
InChIKeySYKUAMFXVHJZSH-UHFFFAOYSA-N
MW532.63 g/mol
LogP2.30
Rot. Bonds10

About [2-[(5-hydroxy-3-methylpent-2-enoyl)oxymethyl]-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] 6,7-dihydroxyocta-2,4-dienoate

[2-[(5-hydroxy-3-methylpent-2-enoyl)oxymethyl]-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] 6,7-dihydroxyocta-2,4-dienoate (PubChem CID 73107251) has the molecular formula C29H40O9 and a molecular weight of 532.63 g/mol. Its IUPAC name is [2-[(5-hydroxy-3-methylpent-2-enoyl)oxymethyl]-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] 6,7-dihydroxyocta-2,4-dienoate.

Molecular Properties

Compound Name[2-[(5-hydroxy-3-methylpent-2-enoyl)oxymethyl]-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] 6,7-dihydroxyocta-2,4-dienoate
PubChem CID73107251
Molecular FormulaC29H40O9
Molecular Weight532.63 g/mol
Exact Mass532.27
IUPAC Name[2-[(5-hydroxy-3-methylpent-2-enoyl)oxymethyl]-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] 6,7-dihydroxyocta-2,4-dienoate
SMILESCC(=CC(=O)OCC12CCC(C)=CC1OC1CC(OC(=O)C=CC=CC(O)C(C)O)C2(C)C12CO2)CCO
InChIInChI=1S/C29H40O9/c1-18-9-11-28(16-35-26(34)14-19(2)10-12-30)23(13-18)37-24-15-22(27(28,4)29(24)17-36-29)38-25(33)8-6-5-7-21(32)20(3)31/h5-8,13-14,20-24,30-32H,9-12,15-17H2,1-4H3
InChIKeySYKUAMFXVHJZSH-UHFFFAOYSA-N
XLogP2.30
TPSA135.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.63
LogP ≤ 52.30
H-Bond Donors ≤ 53
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 [2-[(5-hydroxy-3-methylpent-2-enoyl)oxymethyl]-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] 6,7-dihydroxyocta-2,4-dienoate with MolForge

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Related Compounds

[2-[(5-hydroxy-3-methylpent-3-enoyl)oxymethyl]-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] 6,7-dihydroxyocta-2,4-dienoate
CID 163020379
[(1S,2R,7R,9R,12S)-2-[[(E)-5-hydroxy-3-methylpent-2-enoyl]oxymethyl]-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] (2Z,4E)-7-hydroxy-6-[2-(5-oxo-2H-furan-3-yl)ethoxy]octa-2,4-dienoate
CID 163029180
[(1S,2R,7R,9R,11R,12R)-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] (2Z,4E,6S,7R)-6,7-dihydroxyocta-2,4-dienoate
CID 162913036
[(1S,2R,7R,9R,11R,12S)-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] (2Z,4E,6R,7R)-7-hydroxy-6-[2-(5-oxo-2H-furan-3-yl)ethoxy]octa-2,4-dienoate
CID 45359194
[(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
[(1S,2R,7R,9R,11R,12S)-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] (6R,7R)-7-hydroxy-6-[2-(5-oxo-2H-furan-3-yl)ethoxy]octa-2,4-dienoate
CID 171319503
[(2R,7R,9R,11R)-11-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl (Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-2-enoate
CID 6443444
2-[[6-[(Z)-but-2-enoyl]oxy-2-hydroxy-3-methylhexanoyl]oxymethyl]-1-methyl-11-prop-2-enoyloxyspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-5-carboxylic acid
CID 146491847
[(1S,2R,9R,10R,11S)-10,11-dihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate
CID 45359154
[(1S,2R,4S,7R,9R,11R,12S)-11-acetyloxy-2-(acetyloxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] 3-methylbutanoate
CID 14446310
(1R,2S,7S,9S,11R)-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-ol
CID 50918787
(1S,2R,7S,9S,11R,12S)-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-ol
CID 98460975

Frequently Asked Questions

What is the IUPAC name of [2-[(5-hydroxy-3-methylpent-2-enoyl)oxymethyl]-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] 6,7-dihydroxyocta-2,4-dienoate?
The IUPAC name of [2-[(5-hydroxy-3-methylpent-2-enoyl)oxymethyl]-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] 6,7-dihydroxyocta-2,4-dienoate (CID 73107251) is [2-[(5-hydroxy-3-methylpent-2-enoyl)oxymethyl]-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] 6,7-dihydroxyocta-2,4-dienoate.
What is the SMILES notation for [2-[(5-hydroxy-3-methylpent-2-enoyl)oxymethyl]-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] 6,7-dihydroxyocta-2,4-dienoate?
The canonical SMILES for [2-[(5-hydroxy-3-methylpent-2-enoyl)oxymethyl]-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] 6,7-dihydroxyocta-2,4-dienoate is CC(=CC(=O)OCC12CCC(C)=CC1OC1CC(OC(=O)C=CC=CC(O)C(C)O)C2(C)C12CO2)CCO.
What is the InChIKey of [2-[(5-hydroxy-3-methylpent-2-enoyl)oxymethyl]-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] 6,7-dihydroxyocta-2,4-dienoate?
The InChIKey is SYKUAMFXVHJZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O9/c1-18-9-11-28(16-35-26(34)14-19(2)10-12-30)23(13-18)37-24-15-22(27(28,4)29(24)17-36-29)38-25(33)8-6-5-7-21(32)20(3)31/h5-8,13-14,20-24,30-32H,9-12,15-17H2,1-4H3.
What are the key properties of [2-[(5-hydroxy-3-methylpent-2-enoyl)oxymethyl]-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] 6,7-dihydroxyocta-2,4-dienoate?
[2-[(5-hydroxy-3-methylpent-2-enoyl)oxymethyl]-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] 6,7-dihydroxyocta-2,4-dienoate has a molecular weight of 532.63 g/mol, XLogP of 2.30, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-hydroxy-3-methylpent-2-enoyl)oxymethyl]-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] 6,7-dihydroxyocta-2,4-dienoate is sourced from PubChem (CID 73107251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).