prop-2-enyl 3-[(3aR,4R,6R,6aR)-2-oxo-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-methylsulfonylpropanoate

C19H22O9S — CID 58214606

IUPACprop-2-enyl 3-[(3aR,4R,6R,6aR)-2-oxo-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-methylsulfonylpropanoate
SMILESC=CCOC(=O)C(C[C@H]1O[C@@H](OCc2ccccc2)[C@@H]2OC(=O)O[C@@H]21)S(C)(=O)=O
InChIInChI=1S/C19H22O9S/c1-3-9-24-17(20)14(29(2,22)23)10-13-15-16(28-19(21)27-15)18(26-13)25-11-12-7-5-4-6-8-12/h3-8,13-16,18H,1,9-11H2,2H3/t13-,14?,15-,16-,18-/m1/s1
InChIKeyAUTVVCHFOQNRIG-NMFAUEMESA-N
MW426.44 g/mol
LogP1.36
Rot. Bonds9

About prop-2-enyl 3-[(3aR,4R,6R,6aR)-2-oxo-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-methylsulfonylpropanoate

prop-2-enyl 3-[(3aR,4R,6R,6aR)-2-oxo-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-methylsulfonylpropanoate (PubChem CID 58214606) has the molecular formula C19H22O9S and a molecular weight of 426.44 g/mol. Its IUPAC name is prop-2-enyl 3-[(3aR,4R,6R,6aR)-2-oxo-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-methylsulfonylpropanoate.

Molecular Properties

Compound Nameprop-2-enyl 3-[(3aR,4R,6R,6aR)-2-oxo-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-methylsulfonylpropanoate
PubChem CID58214606
Molecular FormulaC19H22O9S
Molecular Weight426.44 g/mol
Exact Mass426.10
IUPAC Nameprop-2-enyl 3-[(3aR,4R,6R,6aR)-2-oxo-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-methylsulfonylpropanoate
SMILESC=CCOC(=O)C(C[C@H]1O[C@@H](OCc2ccccc2)[C@@H]2OC(=O)O[C@@H]21)S(C)(=O)=O
InChIInChI=1S/C19H22O9S/c1-3-9-24-17(20)14(29(2,22)23)10-13-15-16(28-19(21)27-15)18(26-13)25-11-12-7-5-4-6-8-12/h3-8,13-16,18H,1,9-11H2,2H3/t13-,14?,15-,16-,18-/m1/s1
InChIKeyAUTVVCHFOQNRIG-NMFAUEMESA-N
XLogP1.36
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 prop-2-enyl 3-[(3aR,4R,6R,6aR)-2-oxo-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-methylsulfonylpropanoate?
The IUPAC name of prop-2-enyl 3-[(3aR,4R,6R,6aR)-2-oxo-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-methylsulfonylpropanoate (CID 58214606) is prop-2-enyl 3-[(3aR,4R,6R,6aR)-2-oxo-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-methylsulfonylpropanoate.
What is the SMILES notation for prop-2-enyl 3-[(3aR,4R,6R,6aR)-2-oxo-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-methylsulfonylpropanoate?
The canonical SMILES for prop-2-enyl 3-[(3aR,4R,6R,6aR)-2-oxo-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-methylsulfonylpropanoate is C=CCOC(=O)C(C[C@H]1O[C@@H](OCc2ccccc2)[C@@H]2OC(=O)O[C@@H]21)S(C)(=O)=O.
What is the InChIKey of prop-2-enyl 3-[(3aR,4R,6R,6aR)-2-oxo-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-methylsulfonylpropanoate?
The InChIKey is AUTVVCHFOQNRIG-NMFAUEMESA-N. The full InChI is InChI=1S/C19H22O9S/c1-3-9-24-17(20)14(29(2,22)23)10-13-15-16(28-19(21)27-15)18(26-13)25-11-12-7-5-4-6-8-12/h3-8,13-16,18H,1,9-11H2,2H3/t13-,14?,15-,16-,18-/m1/s1.
What are the key properties of prop-2-enyl 3-[(3aR,4R,6R,6aR)-2-oxo-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-methylsulfonylpropanoate?
prop-2-enyl 3-[(3aR,4R,6R,6aR)-2-oxo-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-methylsulfonylpropanoate has a molecular weight of 426.44 g/mol, XLogP of 1.36, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3-[(3aR,4R,6R,6aR)-2-oxo-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-methylsulfonylpropanoate is sourced from PubChem (CID 58214606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).