5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxybenzamide

C21H25NO5 — CID 126509472

IUPAC5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxybenzamide
SMILESC=CC[C@H]1C[C@]2([C@@H](C)Cc3ccc(OC)c(C(N)=O)c3)OCOC2=CC1=O
InChIInChI=1S/C21H25NO5/c1-4-5-15-11-21(19(10-17(15)23)26-12-27-21)13(2)8-14-6-7-18(25-3)16(9-14)20(22)24/h4,6-7,9-10,13,15H,1,5,8,11-12H2,2-3H3,(H2,22,24)/t13-,15-,21+/m0/s1
InChIKeyAISIRJVVNJHGOI-XLDJFRKUSA-N
MW371.43 g/mol
LogP2.76
Rot. Bonds7

About 5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxybenzamide

5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxybenzamide (PubChem CID 126509472) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is 5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxybenzamide.

Molecular Properties

Compound Name5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxybenzamide
PubChem CID126509472
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxybenzamide
SMILESC=CC[C@H]1C[C@]2([C@@H](C)Cc3ccc(OC)c(C(N)=O)c3)OCOC2=CC1=O
InChIInChI=1S/C21H25NO5/c1-4-5-15-11-21(19(10-17(15)23)26-12-27-21)13(2)8-14-6-7-18(25-3)16(9-14)20(22)24/h4,6-7,9-10,13,15H,1,5,8,11-12H2,2-3H3,(H2,22,24)/t13-,15-,21+/m0/s1
InChIKeyAISIRJVVNJHGOI-XLDJFRKUSA-N
XLogP2.76
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxybenzamide?
The IUPAC name of 5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxybenzamide (CID 126509472) is 5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxybenzamide.
What is the SMILES notation for 5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxybenzamide?
The canonical SMILES for 5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxybenzamide is C=CC[C@H]1C[C@]2([C@@H](C)Cc3ccc(OC)c(C(N)=O)c3)OCOC2=CC1=O.
What is the InChIKey of 5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxybenzamide?
The InChIKey is AISIRJVVNJHGOI-XLDJFRKUSA-N. The full InChI is InChI=1S/C21H25NO5/c1-4-5-15-11-21(19(10-17(15)23)26-12-27-21)13(2)8-14-6-7-18(25-3)16(9-14)20(22)24/h4,6-7,9-10,13,15H,1,5,8,11-12H2,2-3H3,(H2,22,24)/t13-,15-,21+/m0/s1.
What are the key properties of 5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxybenzamide?
5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxybenzamide has a molecular weight of 371.43 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxybenzamide is sourced from PubChem (CID 126509472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).