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

C21H32O5 — CID 90643506

IUPAC[(5R,5aS,9aS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] hexanoate
SMILESCCCCCC(=O)O[C@@H]1C=C2COC(=O)C2(O)[C@@]2(C)CCCC(C)(C)[C@H]12
InChIInChI=1S/C21H32O5/c1-5-6-7-9-16(22)26-15-12-14-13-25-18(23)21(14,24)20(4)11-8-10-19(2,3)17(15)20/h12,15,17,24H,5-11,13H2,1-4H3/t15-,17+,20+,21?/m1/s1
InChIKeyROECGAWNHRGIRN-RILOYPOQSA-N
MW364.48 g/mol
LogP3.54
Rot. Bonds5

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

[(5R,5aS,9aS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] hexanoate (PubChem CID 90643506) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is [(5R,5aS,9aS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] hexanoate.

Molecular Properties

Compound Name[(5R,5aS,9aS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] hexanoate
PubChem CID90643506
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name[(5R,5aS,9aS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] hexanoate
SMILESCCCCCC(=O)O[C@@H]1C=C2COC(=O)C2(O)[C@@]2(C)CCCC(C)(C)[C@H]12
InChIInChI=1S/C21H32O5/c1-5-6-7-9-16(22)26-15-12-14-13-25-18(23)21(14,24)20(4)11-8-10-19(2,3)17(15)20/h12,15,17,24H,5-11,13H2,1-4H3/t15-,17+,20+,21?/m1/s1
InChIKeyROECGAWNHRGIRN-RILOYPOQSA-N
XLogP3.54
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(5R,5aS,9aS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] hexanoate?
The IUPAC name of [(5R,5aS,9aS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] hexanoate (CID 90643506) is [(5R,5aS,9aS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] hexanoate.
What is the SMILES notation for [(5R,5aS,9aS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] hexanoate?
The canonical SMILES for [(5R,5aS,9aS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] hexanoate is CCCCCC(=O)O[C@@H]1C=C2COC(=O)C2(O)[C@@]2(C)CCCC(C)(C)[C@H]12.
What is the InChIKey of [(5R,5aS,9aS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] hexanoate?
The InChIKey is ROECGAWNHRGIRN-RILOYPOQSA-N. The full InChI is InChI=1S/C21H32O5/c1-5-6-7-9-16(22)26-15-12-14-13-25-18(23)21(14,24)20(4)11-8-10-19(2,3)17(15)20/h12,15,17,24H,5-11,13H2,1-4H3/t15-,17+,20+,21?/m1/s1.
What are the key properties of [(5R,5aS,9aS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] hexanoate?
[(5R,5aS,9aS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] hexanoate has a molecular weight of 364.48 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,5aS,9aS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] hexanoate is sourced from PubChem (CID 90643506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).