[(1R,2S,7S,8aR)-7-[(E)-1-methoxy-3-oxoprop-1-en-2-yl]-1,8a-dimethyl-6-oxo-1,2,7,8-tetrahydronaphthalen-2-yl] (E)-hex-4-enoate

C22H28O5 — CID 132520156

IUPAC[(1R,2S,7S,8aR)-7-[(E)-1-methoxy-3-oxoprop-1-en-2-yl]-1,8a-dimethyl-6-oxo-1,2,7,8-tetrahydronaphthalen-2-yl] (E)-hex-4-enoate
SMILESC/C=C/CCC(=O)O[C@H]1C=CC2=CC(=O)[C@H](/C(C=O)=C\OC)C[C@]2(C)[C@H]1C
InChIInChI=1S/C22H28O5/c1-5-6-7-8-21(25)27-20-10-9-17-11-19(24)18(16(13-23)14-26-4)12-22(17,3)15(20)2/h5-6,9-11,13-15,18,20H,7-8,12H2,1-4H3/b6-5+,16-14-/t15-,18-,20-,22+/m0/s1
InChIKeyWQQJVNUUYPMYIA-HNYOEMKWSA-N
MW372.46 g/mol
LogP3.71
Rot. Bonds7

About [(1R,2S,7S,8aR)-7-[(E)-1-methoxy-3-oxoprop-1-en-2-yl]-1,8a-dimethyl-6-oxo-1,2,7,8-tetrahydronaphthalen-2-yl] (E)-hex-4-enoate

[(1R,2S,7S,8aR)-7-[(E)-1-methoxy-3-oxoprop-1-en-2-yl]-1,8a-dimethyl-6-oxo-1,2,7,8-tetrahydronaphthalen-2-yl] (E)-hex-4-enoate (PubChem CID 132520156) has the molecular formula C22H28O5 and a molecular weight of 372.46 g/mol. Its IUPAC name is [(1R,2S,7S,8aR)-7-[(E)-1-methoxy-3-oxoprop-1-en-2-yl]-1,8a-dimethyl-6-oxo-1,2,7,8-tetrahydronaphthalen-2-yl] (E)-hex-4-enoate.

Molecular Properties

Compound Name[(1R,2S,7S,8aR)-7-[(E)-1-methoxy-3-oxoprop-1-en-2-yl]-1,8a-dimethyl-6-oxo-1,2,7,8-tetrahydronaphthalen-2-yl] (E)-hex-4-enoate
PubChem CID132520156
Molecular FormulaC22H28O5
Molecular Weight372.46 g/mol
Exact Mass372.19
IUPAC Name[(1R,2S,7S,8aR)-7-[(E)-1-methoxy-3-oxoprop-1-en-2-yl]-1,8a-dimethyl-6-oxo-1,2,7,8-tetrahydronaphthalen-2-yl] (E)-hex-4-enoate
SMILESC/C=C/CCC(=O)O[C@H]1C=CC2=CC(=O)[C@H](/C(C=O)=C\OC)C[C@]2(C)[C@H]1C
InChIInChI=1S/C22H28O5/c1-5-6-7-8-21(25)27-20-10-9-17-11-19(24)18(16(13-23)14-26-4)12-22(17,3)15(20)2/h5-6,9-11,13-15,18,20H,7-8,12H2,1-4H3/b6-5+,16-14-/t15-,18-,20-,22+/m0/s1
InChIKeyWQQJVNUUYPMYIA-HNYOEMKWSA-N
XLogP3.71
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,7S,8aR)-7-[(E)-1-methoxy-3-oxoprop-1-en-2-yl]-1,8a-dimethyl-6-oxo-1,2,7,8-tetrahydronaphthalen-2-yl] (E)-hex-4-enoate?
The IUPAC name of [(1R,2S,7S,8aR)-7-[(E)-1-methoxy-3-oxoprop-1-en-2-yl]-1,8a-dimethyl-6-oxo-1,2,7,8-tetrahydronaphthalen-2-yl] (E)-hex-4-enoate (CID 132520156) is [(1R,2S,7S,8aR)-7-[(E)-1-methoxy-3-oxoprop-1-en-2-yl]-1,8a-dimethyl-6-oxo-1,2,7,8-tetrahydronaphthalen-2-yl] (E)-hex-4-enoate.
What is the SMILES notation for [(1R,2S,7S,8aR)-7-[(E)-1-methoxy-3-oxoprop-1-en-2-yl]-1,8a-dimethyl-6-oxo-1,2,7,8-tetrahydronaphthalen-2-yl] (E)-hex-4-enoate?
The canonical SMILES for [(1R,2S,7S,8aR)-7-[(E)-1-methoxy-3-oxoprop-1-en-2-yl]-1,8a-dimethyl-6-oxo-1,2,7,8-tetrahydronaphthalen-2-yl] (E)-hex-4-enoate is C/C=C/CCC(=O)O[C@H]1C=CC2=CC(=O)[C@H](/C(C=O)=C\OC)C[C@]2(C)[C@H]1C.
What is the InChIKey of [(1R,2S,7S,8aR)-7-[(E)-1-methoxy-3-oxoprop-1-en-2-yl]-1,8a-dimethyl-6-oxo-1,2,7,8-tetrahydronaphthalen-2-yl] (E)-hex-4-enoate?
The InChIKey is WQQJVNUUYPMYIA-HNYOEMKWSA-N. The full InChI is InChI=1S/C22H28O5/c1-5-6-7-8-21(25)27-20-10-9-17-11-19(24)18(16(13-23)14-26-4)12-22(17,3)15(20)2/h5-6,9-11,13-15,18,20H,7-8,12H2,1-4H3/b6-5+,16-14-/t15-,18-,20-,22+/m0/s1.
What are the key properties of [(1R,2S,7S,8aR)-7-[(E)-1-methoxy-3-oxoprop-1-en-2-yl]-1,8a-dimethyl-6-oxo-1,2,7,8-tetrahydronaphthalen-2-yl] (E)-hex-4-enoate?
[(1R,2S,7S,8aR)-7-[(E)-1-methoxy-3-oxoprop-1-en-2-yl]-1,8a-dimethyl-6-oxo-1,2,7,8-tetrahydronaphthalen-2-yl] (E)-hex-4-enoate has a molecular weight of 372.46 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,7S,8aR)-7-[(E)-1-methoxy-3-oxoprop-1-en-2-yl]-1,8a-dimethyl-6-oxo-1,2,7,8-tetrahydronaphthalen-2-yl] (E)-hex-4-enoate is sourced from PubChem (CID 132520156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).