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

C21H24O5 — CID 126509696

IUPAC[4-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-3H-1,2-benzodioxol-3a-yl]propyl]phenyl] acetate
SMILESC=CC[C@H]1C[C@@]2([C@@H](C)Cc3ccc(OC(C)=O)cc3)COOC2=CC1=O
InChIInChI=1S/C21H24O5/c1-4-5-17-12-21(13-24-26-20(21)11-19(17)23)14(2)10-16-6-8-18(9-7-16)25-15(3)22/h4,6-9,11,14,17H,1,5,10,12-13H2,2-3H3/t14-,17-,21-/m0/s1
InChIKeyIBZLVVLXDHTZGR-LFRPXUGBSA-N
MW356.42 g/mol
LogP3.79
Rot. Bonds6

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

[4-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-3H-1,2-benzodioxol-3a-yl]propyl]phenyl] acetate (PubChem CID 126509696) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is [4-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-3H-1,2-benzodioxol-3a-yl]propyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-3H-1,2-benzodioxol-3a-yl]propyl]phenyl] acetate
PubChem CID126509696
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Name[4-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-3H-1,2-benzodioxol-3a-yl]propyl]phenyl] acetate
SMILESC=CC[C@H]1C[C@@]2([C@@H](C)Cc3ccc(OC(C)=O)cc3)COOC2=CC1=O
InChIInChI=1S/C21H24O5/c1-4-5-17-12-21(13-24-26-20(21)11-19(17)23)14(2)10-16-6-8-18(9-7-16)25-15(3)22/h4,6-9,11,14,17H,1,5,10,12-13H2,2-3H3/t14-,17-,21-/m0/s1
InChIKeyIBZLVVLXDHTZGR-LFRPXUGBSA-N
XLogP3.79
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-3H-1,2-benzodioxol-3a-yl]propyl]phenyl] acetate?
The IUPAC name of [4-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-3H-1,2-benzodioxol-3a-yl]propyl]phenyl] acetate (CID 126509696) is [4-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-3H-1,2-benzodioxol-3a-yl]propyl]phenyl] acetate.
What is the SMILES notation for [4-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-3H-1,2-benzodioxol-3a-yl]propyl]phenyl] acetate?
The canonical SMILES for [4-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-3H-1,2-benzodioxol-3a-yl]propyl]phenyl] acetate is C=CC[C@H]1C[C@@]2([C@@H](C)Cc3ccc(OC(C)=O)cc3)COOC2=CC1=O.
What is the InChIKey of [4-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-3H-1,2-benzodioxol-3a-yl]propyl]phenyl] acetate?
The InChIKey is IBZLVVLXDHTZGR-LFRPXUGBSA-N. The full InChI is InChI=1S/C21H24O5/c1-4-5-17-12-21(13-24-26-20(21)11-19(17)23)14(2)10-16-6-8-18(9-7-16)25-15(3)22/h4,6-9,11,14,17H,1,5,10,12-13H2,2-3H3/t14-,17-,21-/m0/s1.
What are the key properties of [4-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-3H-1,2-benzodioxol-3a-yl]propyl]phenyl] acetate?
[4-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-3H-1,2-benzodioxol-3a-yl]propyl]phenyl] acetate has a molecular weight of 356.42 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-3H-1,2-benzodioxol-3a-yl]propyl]phenyl] acetate is sourced from PubChem (CID 126509696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).