prop-2-enyl (3aR,5R)-3a-[1-(4-ethoxyphenyl)propan-2-yl]-6-oxo-4,5-dihydro-1,3-benzodioxole-5-carboxylate

C22H26O6 — CID 126546858

IUPACprop-2-enyl (3aR,5R)-3a-[1-(4-ethoxyphenyl)propan-2-yl]-6-oxo-4,5-dihydro-1,3-benzodioxole-5-carboxylate
SMILESC=CCOC(=O)[C@@H]1C[C@]2(C(C)Cc3ccc(OCC)cc3)OCOC2=CC1=O
InChIInChI=1S/C22H26O6/c1-4-10-26-21(24)18-13-22(20(12-19(18)23)27-14-28-22)15(3)11-16-6-8-17(9-7-16)25-5-2/h4,6-9,12,15,18H,1,5,10-11,13-14H2,2-3H3/t15?,18-,22-/m1/s1
InChIKeyXIZIOLCWNQYVBH-HOQNBJKYSA-N
MW386.44 g/mol
LogP3.21
Rot. Bonds8

About prop-2-enyl (3aR,5R)-3a-[1-(4-ethoxyphenyl)propan-2-yl]-6-oxo-4,5-dihydro-1,3-benzodioxole-5-carboxylate

prop-2-enyl (3aR,5R)-3a-[1-(4-ethoxyphenyl)propan-2-yl]-6-oxo-4,5-dihydro-1,3-benzodioxole-5-carboxylate (PubChem CID 126546858) has the molecular formula C22H26O6 and a molecular weight of 386.44 g/mol. Its IUPAC name is prop-2-enyl (3aR,5R)-3a-[1-(4-ethoxyphenyl)propan-2-yl]-6-oxo-4,5-dihydro-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (3aR,5R)-3a-[1-(4-ethoxyphenyl)propan-2-yl]-6-oxo-4,5-dihydro-1,3-benzodioxole-5-carboxylate
PubChem CID126546858
Molecular FormulaC22H26O6
Molecular Weight386.44 g/mol
Exact Mass386.17
IUPAC Nameprop-2-enyl (3aR,5R)-3a-[1-(4-ethoxyphenyl)propan-2-yl]-6-oxo-4,5-dihydro-1,3-benzodioxole-5-carboxylate
SMILESC=CCOC(=O)[C@@H]1C[C@]2(C(C)Cc3ccc(OCC)cc3)OCOC2=CC1=O
InChIInChI=1S/C22H26O6/c1-4-10-26-21(24)18-13-22(20(12-19(18)23)27-14-28-22)15(3)11-16-6-8-17(9-7-16)25-5-2/h4,6-9,12,15,18H,1,5,10-11,13-14H2,2-3H3/t15?,18-,22-/m1/s1
InChIKeyXIZIOLCWNQYVBH-HOQNBJKYSA-N
XLogP3.21
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (3aR,5R)-3a-[1-(4-ethoxyphenyl)propan-2-yl]-6-oxo-4,5-dihydro-1,3-benzodioxole-5-carboxylate?
The IUPAC name of prop-2-enyl (3aR,5R)-3a-[1-(4-ethoxyphenyl)propan-2-yl]-6-oxo-4,5-dihydro-1,3-benzodioxole-5-carboxylate (CID 126546858) is prop-2-enyl (3aR,5R)-3a-[1-(4-ethoxyphenyl)propan-2-yl]-6-oxo-4,5-dihydro-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for prop-2-enyl (3aR,5R)-3a-[1-(4-ethoxyphenyl)propan-2-yl]-6-oxo-4,5-dihydro-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for prop-2-enyl (3aR,5R)-3a-[1-(4-ethoxyphenyl)propan-2-yl]-6-oxo-4,5-dihydro-1,3-benzodioxole-5-carboxylate is C=CCOC(=O)[C@@H]1C[C@]2(C(C)Cc3ccc(OCC)cc3)OCOC2=CC1=O.
What is the InChIKey of prop-2-enyl (3aR,5R)-3a-[1-(4-ethoxyphenyl)propan-2-yl]-6-oxo-4,5-dihydro-1,3-benzodioxole-5-carboxylate?
The InChIKey is XIZIOLCWNQYVBH-HOQNBJKYSA-N. The full InChI is InChI=1S/C22H26O6/c1-4-10-26-21(24)18-13-22(20(12-19(18)23)27-14-28-22)15(3)11-16-6-8-17(9-7-16)25-5-2/h4,6-9,12,15,18H,1,5,10-11,13-14H2,2-3H3/t15?,18-,22-/m1/s1.
What are the key properties of prop-2-enyl (3aR,5R)-3a-[1-(4-ethoxyphenyl)propan-2-yl]-6-oxo-4,5-dihydro-1,3-benzodioxole-5-carboxylate?
prop-2-enyl (3aR,5R)-3a-[1-(4-ethoxyphenyl)propan-2-yl]-6-oxo-4,5-dihydro-1,3-benzodioxole-5-carboxylate has a molecular weight of 386.44 g/mol, XLogP of 3.21, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (3aR,5R)-3a-[1-(4-ethoxyphenyl)propan-2-yl]-6-oxo-4,5-dihydro-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 126546858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).