[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

C29H40O9 — CID 163020379

IUPAC[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
SMILESCC1=CC2OC3CC(OC(=O)C=CC=CC(O)C(C)O)C(C)(C2(COC(=O)CC(C)=CCO)CC1)C31CO1
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/h5-8,10,13,20-24,30-32H,9,11-12,14-17H2,1-4H3
InChIKeyPVKFSHHZALBPOK-UHFFFAOYSA-N
MW532.63 g/mol
LogP2.30
Rot. Bonds10

About [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

[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 (PubChem CID 163020379) has the molecular formula C29H40O9 and a molecular weight of 532.63 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID163020379
Molecular FormulaC29H40O9
Molecular Weight532.63 g/mol
Exact Mass532.27
IUPAC Name[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
SMILESCC1=CC2OC3CC(OC(=O)C=CC=CC(O)C(C)O)C(C)(C2(COC(=O)CC(C)=CCO)CC1)C31CO1
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/h5-8,10,13,20-24,30-32H,9,11-12,14-17H2,1-4H3
InChIKeyPVKFSHHZALBPOK-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'}

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC1=CC2OC3CC(OC(=O)C=CC=CC(O)C(C)O)C(C)(C2(COC(=O)CC(C)=CCO)CC1)C31CO1.
What is the InChIKey of [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?
The InChIKey is PVKFSHHZALBPOK-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/h5-8,10,13,20-24,30-32H,9,11-12,14-17H2,1-4H3.
What are the key properties of [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?
[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 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-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 is sourced from PubChem (CID 163020379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).