[(1R,2S,8aS)-7-hydroxy-1,8a-dimethyl-6-oxo-1,2-dihydronaphthalen-2-yl] (2E,4E,6R)-6-(hydroxymethyl)octa-2,4-dienoate

C21H26O5 — CID 162679343

IUPAC[(1R,2S,8aS)-7-hydroxy-1,8a-dimethyl-6-oxo-1,2-dihydronaphthalen-2-yl] (2E,4E,6R)-6-(hydroxymethyl)octa-2,4-dienoate
SMILESCC[C@H](/C=C/C=C/C(=O)O[C@H]1C=CC2=CC(=O)C(O)=C[C@]2(C)[C@H]1C)CO
InChIInChI=1S/C21H26O5/c1-4-15(13-22)7-5-6-8-20(25)26-19-10-9-16-11-17(23)18(24)12-21(16,3)14(19)2/h5-12,14-15,19,22,24H,4,13H2,1-3H3/b7-5+,8-6+/t14-,15+,19-,21+/m0/s1
InChIKeyQBVIUBZINCBJDU-WGWLHPTCSA-N
MW358.43 g/mol
LogP3.19
Rot. Bonds6

About [(1R,2S,8aS)-7-hydroxy-1,8a-dimethyl-6-oxo-1,2-dihydronaphthalen-2-yl] (2E,4E,6R)-6-(hydroxymethyl)octa-2,4-dienoate

[(1R,2S,8aS)-7-hydroxy-1,8a-dimethyl-6-oxo-1,2-dihydronaphthalen-2-yl] (2E,4E,6R)-6-(hydroxymethyl)octa-2,4-dienoate (PubChem CID 162679343) has the molecular formula C21H26O5 and a molecular weight of 358.43 g/mol. Its IUPAC name is [(1R,2S,8aS)-7-hydroxy-1,8a-dimethyl-6-oxo-1,2-dihydronaphthalen-2-yl] (2E,4E,6R)-6-(hydroxymethyl)octa-2,4-dienoate.

Molecular Properties

Compound Name[(1R,2S,8aS)-7-hydroxy-1,8a-dimethyl-6-oxo-1,2-dihydronaphthalen-2-yl] (2E,4E,6R)-6-(hydroxymethyl)octa-2,4-dienoate
PubChem CID162679343
Molecular FormulaC21H26O5
Molecular Weight358.43 g/mol
Exact Mass358.18
IUPAC Name[(1R,2S,8aS)-7-hydroxy-1,8a-dimethyl-6-oxo-1,2-dihydronaphthalen-2-yl] (2E,4E,6R)-6-(hydroxymethyl)octa-2,4-dienoate
SMILESCC[C@H](/C=C/C=C/C(=O)O[C@H]1C=CC2=CC(=O)C(O)=C[C@]2(C)[C@H]1C)CO
InChIInChI=1S/C21H26O5/c1-4-15(13-22)7-5-6-8-20(25)26-19-10-9-16-11-17(23)18(24)12-21(16,3)14(19)2/h5-12,14-15,19,22,24H,4,13H2,1-3H3/b7-5+,8-6+/t14-,15+,19-,21+/m0/s1
InChIKeyQBVIUBZINCBJDU-WGWLHPTCSA-N
XLogP3.19
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,8aS)-7-hydroxy-1,8a-dimethyl-6-oxo-1,2-dihydronaphthalen-2-yl] (2E,4E,6R)-6-(hydroxymethyl)octa-2,4-dienoate?
The IUPAC name of [(1R,2S,8aS)-7-hydroxy-1,8a-dimethyl-6-oxo-1,2-dihydronaphthalen-2-yl] (2E,4E,6R)-6-(hydroxymethyl)octa-2,4-dienoate (CID 162679343) is [(1R,2S,8aS)-7-hydroxy-1,8a-dimethyl-6-oxo-1,2-dihydronaphthalen-2-yl] (2E,4E,6R)-6-(hydroxymethyl)octa-2,4-dienoate.
What is the SMILES notation for [(1R,2S,8aS)-7-hydroxy-1,8a-dimethyl-6-oxo-1,2-dihydronaphthalen-2-yl] (2E,4E,6R)-6-(hydroxymethyl)octa-2,4-dienoate?
The canonical SMILES for [(1R,2S,8aS)-7-hydroxy-1,8a-dimethyl-6-oxo-1,2-dihydronaphthalen-2-yl] (2E,4E,6R)-6-(hydroxymethyl)octa-2,4-dienoate is CC[C@H](/C=C/C=C/C(=O)O[C@H]1C=CC2=CC(=O)C(O)=C[C@]2(C)[C@H]1C)CO.
What is the InChIKey of [(1R,2S,8aS)-7-hydroxy-1,8a-dimethyl-6-oxo-1,2-dihydronaphthalen-2-yl] (2E,4E,6R)-6-(hydroxymethyl)octa-2,4-dienoate?
The InChIKey is QBVIUBZINCBJDU-WGWLHPTCSA-N. The full InChI is InChI=1S/C21H26O5/c1-4-15(13-22)7-5-6-8-20(25)26-19-10-9-16-11-17(23)18(24)12-21(16,3)14(19)2/h5-12,14-15,19,22,24H,4,13H2,1-3H3/b7-5+,8-6+/t14-,15+,19-,21+/m0/s1.
What are the key properties of [(1R,2S,8aS)-7-hydroxy-1,8a-dimethyl-6-oxo-1,2-dihydronaphthalen-2-yl] (2E,4E,6R)-6-(hydroxymethyl)octa-2,4-dienoate?
[(1R,2S,8aS)-7-hydroxy-1,8a-dimethyl-6-oxo-1,2-dihydronaphthalen-2-yl] (2E,4E,6R)-6-(hydroxymethyl)octa-2,4-dienoate has a molecular weight of 358.43 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,8aS)-7-hydroxy-1,8a-dimethyl-6-oxo-1,2-dihydronaphthalen-2-yl] (2E,4E,6R)-6-(hydroxymethyl)octa-2,4-dienoate is sourced from PubChem (CID 162679343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).