[(5R,5aS,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E,6E)-8-oxoocta-2,4,6-trienoate

C23H28O6 — CID 169492419

IUPAC[(5R,5aS,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E,6E)-8-oxoocta-2,4,6-trienoate
SMILESCC1(C)CCC[C@@]2(C)[C@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=O)C=C1COC(=O)[C@@]12O
InChIInChI=1S/C23H28O6/c1-21(2)11-9-12-22(3)19(21)17(14-16-15-28-20(26)23(16,22)27)29-18(25)10-7-5-4-6-8-13-24/h4-8,10,13-14,17,19,27H,9,11-12,15H2,1-3H3/b5-4+,8-6+,10-7+/t17-,19+,22+,23+/m1/s1
InChIKeyQBULWWZLNPVFLC-OFUOHYCUSA-N
MW400.47 g/mol
LogP2.83
Rot. Bonds5

About [(5R,5aS,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E,6E)-8-oxoocta-2,4,6-trienoate

[(5R,5aS,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E,6E)-8-oxoocta-2,4,6-trienoate (PubChem CID 169492419) has the molecular formula C23H28O6 and a molecular weight of 400.47 g/mol. Its IUPAC name is [(5R,5aS,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E,6E)-8-oxoocta-2,4,6-trienoate.

Molecular Properties

Compound Name[(5R,5aS,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E,6E)-8-oxoocta-2,4,6-trienoate
PubChem CID169492419
Molecular FormulaC23H28O6
Molecular Weight400.47 g/mol
Exact Mass400.19
IUPAC Name[(5R,5aS,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E,6E)-8-oxoocta-2,4,6-trienoate
SMILESCC1(C)CCC[C@@]2(C)[C@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=O)C=C1COC(=O)[C@@]12O
InChIInChI=1S/C23H28O6/c1-21(2)11-9-12-22(3)19(21)17(14-16-15-28-20(26)23(16,22)27)29-18(25)10-7-5-4-6-8-13-24/h4-8,10,13-14,17,19,27H,9,11-12,15H2,1-3H3/b5-4+,8-6+,10-7+/t17-,19+,22+,23+/m1/s1
InChIKeyQBULWWZLNPVFLC-OFUOHYCUSA-N
XLogP2.83
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(5R,5aS,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E,6E)-8-oxoocta-2,4,6-trienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5R,5aS,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E,6E)-8-oxoocta-2,4,6-trienoate?
The IUPAC name of [(5R,5aS,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E,6E)-8-oxoocta-2,4,6-trienoate (CID 169492419) is [(5R,5aS,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E,6E)-8-oxoocta-2,4,6-trienoate.
What is the SMILES notation for [(5R,5aS,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E,6E)-8-oxoocta-2,4,6-trienoate?
The canonical SMILES for [(5R,5aS,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E,6E)-8-oxoocta-2,4,6-trienoate is CC1(C)CCC[C@@]2(C)[C@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=O)C=C1COC(=O)[C@@]12O.
What is the InChIKey of [(5R,5aS,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E,6E)-8-oxoocta-2,4,6-trienoate?
The InChIKey is QBULWWZLNPVFLC-OFUOHYCUSA-N. The full InChI is InChI=1S/C23H28O6/c1-21(2)11-9-12-22(3)19(21)17(14-16-15-28-20(26)23(16,22)27)29-18(25)10-7-5-4-6-8-13-24/h4-8,10,13-14,17,19,27H,9,11-12,15H2,1-3H3/b5-4+,8-6+,10-7+/t17-,19+,22+,23+/m1/s1.
What are the key properties of [(5R,5aS,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E,6E)-8-oxoocta-2,4,6-trienoate?
[(5R,5aS,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E,6E)-8-oxoocta-2,4,6-trienoate has a molecular weight of 400.47 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,5aS,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E,6E)-8-oxoocta-2,4,6-trienoate is sourced from PubChem (CID 169492419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).