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

C21H28O4 — CID 10947930

IUPAC[(1R,2S,7R,8aR)-7-hydroxy-1,8a-dimethyl-6-oxo-1,2,7,8-tetrahydronaphthalen-2-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate
SMILESCC[C@H](C)/C=C/C=C/C(=O)O[C@H]1C=CC2=CC(=O)[C@H](O)C[C@]2(C)[C@H]1C
InChIInChI=1S/C21H28O4/c1-5-14(2)8-6-7-9-20(24)25-19-11-10-16-12-17(22)18(23)13-21(16,4)15(19)3/h6-12,14-15,18-19,23H,5,13H2,1-4H3/b8-6+,9-7+/t14-,15-,18+,19-,21+/m0/s1
InChIKeyUVMPFBSXKCZAGL-UBLCMVICSA-N
MW344.45 g/mol
LogP3.53
Rot. Bonds5

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

[(1R,2S,7R,8aR)-7-hydroxy-1,8a-dimethyl-6-oxo-1,2,7,8-tetrahydronaphthalen-2-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate (PubChem CID 10947930) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is [(1R,2S,7R,8aR)-7-hydroxy-1,8a-dimethyl-6-oxo-1,2,7,8-tetrahydronaphthalen-2-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate.

Molecular Properties

Compound Name[(1R,2S,7R,8aR)-7-hydroxy-1,8a-dimethyl-6-oxo-1,2,7,8-tetrahydronaphthalen-2-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate
PubChem CID10947930
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name[(1R,2S,7R,8aR)-7-hydroxy-1,8a-dimethyl-6-oxo-1,2,7,8-tetrahydronaphthalen-2-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate
SMILESCC[C@H](C)/C=C/C=C/C(=O)O[C@H]1C=CC2=CC(=O)[C@H](O)C[C@]2(C)[C@H]1C
InChIInChI=1S/C21H28O4/c1-5-14(2)8-6-7-9-20(24)25-19-11-10-16-12-17(22)18(23)13-21(16,4)15(19)3/h6-12,14-15,18-19,23H,5,13H2,1-4H3/b8-6+,9-7+/t14-,15-,18+,19-,21+/m0/s1
InChIKeyUVMPFBSXKCZAGL-UBLCMVICSA-N
XLogP3.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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,7R,8aR)-7-hydroxy-1,8a-dimethyl-6-oxo-1,2,7,8-tetrahydronaphthalen-2-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate?
The IUPAC name of [(1R,2S,7R,8aR)-7-hydroxy-1,8a-dimethyl-6-oxo-1,2,7,8-tetrahydronaphthalen-2-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate (CID 10947930) is [(1R,2S,7R,8aR)-7-hydroxy-1,8a-dimethyl-6-oxo-1,2,7,8-tetrahydronaphthalen-2-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate.
What is the SMILES notation for [(1R,2S,7R,8aR)-7-hydroxy-1,8a-dimethyl-6-oxo-1,2,7,8-tetrahydronaphthalen-2-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate?
The canonical SMILES for [(1R,2S,7R,8aR)-7-hydroxy-1,8a-dimethyl-6-oxo-1,2,7,8-tetrahydronaphthalen-2-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate is CC[C@H](C)/C=C/C=C/C(=O)O[C@H]1C=CC2=CC(=O)[C@H](O)C[C@]2(C)[C@H]1C.
What is the InChIKey of [(1R,2S,7R,8aR)-7-hydroxy-1,8a-dimethyl-6-oxo-1,2,7,8-tetrahydronaphthalen-2-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate?
The InChIKey is UVMPFBSXKCZAGL-UBLCMVICSA-N. The full InChI is InChI=1S/C21H28O4/c1-5-14(2)8-6-7-9-20(24)25-19-11-10-16-12-17(22)18(23)13-21(16,4)15(19)3/h6-12,14-15,18-19,23H,5,13H2,1-4H3/b8-6+,9-7+/t14-,15-,18+,19-,21+/m0/s1.
What are the key properties of [(1R,2S,7R,8aR)-7-hydroxy-1,8a-dimethyl-6-oxo-1,2,7,8-tetrahydronaphthalen-2-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate?
[(1R,2S,7R,8aR)-7-hydroxy-1,8a-dimethyl-6-oxo-1,2,7,8-tetrahydronaphthalen-2-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate has a molecular weight of 344.45 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,7R,8aR)-7-hydroxy-1,8a-dimethyl-6-oxo-1,2,7,8-tetrahydronaphthalen-2-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate is sourced from PubChem (CID 10947930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).