[(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)-7-hydroxyocta-2,4-dienoate

C23H32O6 — CID 44557565

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)-7-hydroxyocta-2,4-dienoate
SMILESCC(O)C/C=C/C=C/C(=O)O[C@@H]1C=C2COC(=O)[C@]2(O)[C@@]2(C)CCCC(C)(C)[C@H]12
InChIInChI=1S/C23H32O6/c1-15(24)9-6-5-7-10-18(25)29-17-13-16-14-28-20(26)23(16,27)22(4)12-8-11-21(2,3)19(17)22/h5-7,10,13,15,17,19,24,27H,8-9,11-12,14H2,1-4H3/b6-5+,10-7+/t15?,17-,19+,22+,23+/m1/s1
InChIKeyGWQSYRUODDDVOT-WMQXXUAISA-N
MW404.50 g/mol
LogP2.84
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)-7-hydroxyocta-2,4-dienoate

[(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)-7-hydroxyocta-2,4-dienoate (PubChem CID 44557565) has the molecular formula C23H32O6 and a molecular weight of 404.50 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)-7-hydroxyocta-2,4-dienoate.

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)-7-hydroxyocta-2,4-dienoate
PubChem CID44557565
Molecular FormulaC23H32O6
Molecular Weight404.50 g/mol
Exact Mass404.22
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)-7-hydroxyocta-2,4-dienoate
SMILESCC(O)C/C=C/C=C/C(=O)O[C@@H]1C=C2COC(=O)[C@]2(O)[C@@]2(C)CCCC(C)(C)[C@H]12
InChIInChI=1S/C23H32O6/c1-15(24)9-6-5-7-10-18(25)29-17-13-16-14-28-20(26)23(16,27)22(4)12-8-11-21(2,3)19(17)22/h5-7,10,13,15,17,19,24,27H,8-9,11-12,14H2,1-4H3/b6-5+,10-7+/t15?,17-,19+,22+,23+/m1/s1
InChIKeyGWQSYRUODDDVOT-WMQXXUAISA-N
XLogP2.84
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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)-7-hydroxyocta-2,4-dienoate 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)-7-hydroxyocta-2,4-dienoate?
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)-7-hydroxyocta-2,4-dienoate (CID 44557565) 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)-7-hydroxyocta-2,4-dienoate.
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)-7-hydroxyocta-2,4-dienoate?
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)-7-hydroxyocta-2,4-dienoate is CC(O)C/C=C/C=C/C(=O)O[C@@H]1C=C2COC(=O)[C@]2(O)[C@@]2(C)CCCC(C)(C)[C@H]12.
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)-7-hydroxyocta-2,4-dienoate?
The InChIKey is GWQSYRUODDDVOT-WMQXXUAISA-N. The full InChI is InChI=1S/C23H32O6/c1-15(24)9-6-5-7-10-18(25)29-17-13-16-14-28-20(26)23(16,27)22(4)12-8-11-21(2,3)19(17)22/h5-7,10,13,15,17,19,24,27H,8-9,11-12,14H2,1-4H3/b6-5+,10-7+/t15?,17-,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)-7-hydroxyocta-2,4-dienoate?
[(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)-7-hydroxyocta-2,4-dienoate has a molecular weight of 404.50 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 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)-7-hydroxyocta-2,4-dienoate is sourced from PubChem (CID 44557565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).