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

C21H26O5 — CID 170988807

IUPAC[(1R,2S,8aS)-7-hydroxy-1,8a-dimethyl-6-oxo-1,2-dihydronaphthalen-2-yl] (2E,4E,6S)-6-hydroxy-6-methylocta-2,4-dienoate
SMILESCC[C@](C)(O)/C=C/C=C/C(=O)O[C@H]1C=CC2=CC(=O)C(O)=C[C@]2(C)[C@H]1C
InChIInChI=1S/C21H26O5/c1-5-20(3,25)11-7-6-8-19(24)26-18-10-9-15-12-16(22)17(23)13-21(15,4)14(18)2/h6-14,18,23,25H,5H2,1-4H3/b8-6+,11-7+/t14-,18-,20-,21+/m0/s1
InChIKeyWEJDAVYJYCWEAJ-YZELPXSCSA-N
MW358.43 g/mol
LogP3.33
Rot. Bonds5

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

[(1R,2S,8aS)-7-hydroxy-1,8a-dimethyl-6-oxo-1,2-dihydronaphthalen-2-yl] (2E,4E,6S)-6-hydroxy-6-methylocta-2,4-dienoate (PubChem CID 170988807) 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,6S)-6-hydroxy-6-methylocta-2,4-dienoate.

Molecular Properties

Compound Name[(1R,2S,8aS)-7-hydroxy-1,8a-dimethyl-6-oxo-1,2-dihydronaphthalen-2-yl] (2E,4E,6S)-6-hydroxy-6-methylocta-2,4-dienoate
PubChem CID170988807
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,6S)-6-hydroxy-6-methylocta-2,4-dienoate
SMILESCC[C@](C)(O)/C=C/C=C/C(=O)O[C@H]1C=CC2=CC(=O)C(O)=C[C@]2(C)[C@H]1C
InChIInChI=1S/C21H26O5/c1-5-20(3,25)11-7-6-8-19(24)26-18-10-9-15-12-16(22)17(23)13-21(15,4)14(18)2/h6-14,18,23,25H,5H2,1-4H3/b8-6+,11-7+/t14-,18-,20-,21+/m0/s1
InChIKeyWEJDAVYJYCWEAJ-YZELPXSCSA-N
XLogP3.33
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 53.33
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,6S)-6-hydroxy-6-methylocta-2,4-dienoate?
The IUPAC name of [(1R,2S,8aS)-7-hydroxy-1,8a-dimethyl-6-oxo-1,2-dihydronaphthalen-2-yl] (2E,4E,6S)-6-hydroxy-6-methylocta-2,4-dienoate (CID 170988807) is [(1R,2S,8aS)-7-hydroxy-1,8a-dimethyl-6-oxo-1,2-dihydronaphthalen-2-yl] (2E,4E,6S)-6-hydroxy-6-methylocta-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,6S)-6-hydroxy-6-methylocta-2,4-dienoate?
The canonical SMILES for [(1R,2S,8aS)-7-hydroxy-1,8a-dimethyl-6-oxo-1,2-dihydronaphthalen-2-yl] (2E,4E,6S)-6-hydroxy-6-methylocta-2,4-dienoate is CC[C@](C)(O)/C=C/C=C/C(=O)O[C@H]1C=CC2=CC(=O)C(O)=C[C@]2(C)[C@H]1C.
What is the InChIKey of [(1R,2S,8aS)-7-hydroxy-1,8a-dimethyl-6-oxo-1,2-dihydronaphthalen-2-yl] (2E,4E,6S)-6-hydroxy-6-methylocta-2,4-dienoate?
The InChIKey is WEJDAVYJYCWEAJ-YZELPXSCSA-N. The full InChI is InChI=1S/C21H26O5/c1-5-20(3,25)11-7-6-8-19(24)26-18-10-9-15-12-16(22)17(23)13-21(15,4)14(18)2/h6-14,18,23,25H,5H2,1-4H3/b8-6+,11-7+/t14-,18-,20-,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,6S)-6-hydroxy-6-methylocta-2,4-dienoate?
[(1R,2S,8aS)-7-hydroxy-1,8a-dimethyl-6-oxo-1,2-dihydronaphthalen-2-yl] (2E,4E,6S)-6-hydroxy-6-methylocta-2,4-dienoate has a molecular weight of 358.43 g/mol, XLogP of 3.33, 5 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,6S)-6-hydroxy-6-methylocta-2,4-dienoate is sourced from PubChem (CID 170988807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).