(3R,4R)-4-[(3aR,5R,6R,6aS)-6-iodo-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-phenoxy-1-[(E)-3-phenylprop-2-enyl]azetidin-2-one

C25H26INO5 — CID 23250873

IUPAC(3R,4R)-4-[(3aR,5R,6R,6aS)-6-iodo-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-phenoxy-1-[(E)-3-phenylprop-2-enyl]azetidin-2-one
SMILESCC1(C)O[C@H]2O[C@H]([C@H]3[C@@H](Oc4ccccc4)C(=O)N3C/C=C/c3ccccc3)[C@@H](I)[C@H]2O1
InChIInChI=1S/C25H26INO5/c1-25(2)31-21-18(26)20(30-24(21)32-25)19-22(29-17-13-7-4-8-14-17)23(28)27(19)15-9-12-16-10-5-3-6-11-16/h3-14,18-22,24H,15H2,1-2H3/b12-9+/t18-,19+,20+,21-,22-,24-/m1/s1
InChIKeyWBXDHBFQIUFHOT-OTIRCLODSA-N
MW547.39 g/mol
LogP4.04
Rot. Bonds6

About (3R,4R)-4-[(3aR,5R,6R,6aS)-6-iodo-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-phenoxy-1-[(E)-3-phenylprop-2-enyl]azetidin-2-one

(3R,4R)-4-[(3aR,5R,6R,6aS)-6-iodo-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-phenoxy-1-[(E)-3-phenylprop-2-enyl]azetidin-2-one (PubChem CID 23250873) has the molecular formula C25H26INO5 and a molecular weight of 547.39 g/mol. Its IUPAC name is (3R,4R)-4-[(3aR,5R,6R,6aS)-6-iodo-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-phenoxy-1-[(E)-3-phenylprop-2-enyl]azetidin-2-one.

Molecular Properties

Compound Name(3R,4R)-4-[(3aR,5R,6R,6aS)-6-iodo-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-phenoxy-1-[(E)-3-phenylprop-2-enyl]azetidin-2-one
PubChem CID23250873
Molecular FormulaC25H26INO5
Molecular Weight547.39 g/mol
Exact Mass547.09
IUPAC Name(3R,4R)-4-[(3aR,5R,6R,6aS)-6-iodo-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-phenoxy-1-[(E)-3-phenylprop-2-enyl]azetidin-2-one
SMILESCC1(C)O[C@H]2O[C@H]([C@H]3[C@@H](Oc4ccccc4)C(=O)N3C/C=C/c3ccccc3)[C@@H](I)[C@H]2O1
InChIInChI=1S/C25H26INO5/c1-25(2)31-21-18(26)20(30-24(21)32-25)19-22(29-17-13-7-4-8-14-17)23(28)27(19)15-9-12-16-10-5-3-6-11-16/h3-14,18-22,24H,15H2,1-2H3/b12-9+/t18-,19+,20+,21-,22-,24-/m1/s1
InChIKeyWBXDHBFQIUFHOT-OTIRCLODSA-N
XLogP4.04
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.39
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,4R)-4-[(3aR,5R,6R,6aS)-6-iodo-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-phenoxy-1-[(E)-3-phenylprop-2-enyl]azetidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[(3aR,5R,6R,6aS)-6-iodo-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-phenoxy-1-[(E)-3-phenylprop-2-enyl]azetidin-2-one?
The IUPAC name of (3R,4R)-4-[(3aR,5R,6R,6aS)-6-iodo-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-phenoxy-1-[(E)-3-phenylprop-2-enyl]azetidin-2-one (CID 23250873) is (3R,4R)-4-[(3aR,5R,6R,6aS)-6-iodo-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-phenoxy-1-[(E)-3-phenylprop-2-enyl]azetidin-2-one.
What is the SMILES notation for (3R,4R)-4-[(3aR,5R,6R,6aS)-6-iodo-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-phenoxy-1-[(E)-3-phenylprop-2-enyl]azetidin-2-one?
The canonical SMILES for (3R,4R)-4-[(3aR,5R,6R,6aS)-6-iodo-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-phenoxy-1-[(E)-3-phenylprop-2-enyl]azetidin-2-one is CC1(C)O[C@H]2O[C@H]([C@H]3[C@@H](Oc4ccccc4)C(=O)N3C/C=C/c3ccccc3)[C@@H](I)[C@H]2O1.
What is the InChIKey of (3R,4R)-4-[(3aR,5R,6R,6aS)-6-iodo-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-phenoxy-1-[(E)-3-phenylprop-2-enyl]azetidin-2-one?
The InChIKey is WBXDHBFQIUFHOT-OTIRCLODSA-N. The full InChI is InChI=1S/C25H26INO5/c1-25(2)31-21-18(26)20(30-24(21)32-25)19-22(29-17-13-7-4-8-14-17)23(28)27(19)15-9-12-16-10-5-3-6-11-16/h3-14,18-22,24H,15H2,1-2H3/b12-9+/t18-,19+,20+,21-,22-,24-/m1/s1.
What are the key properties of (3R,4R)-4-[(3aR,5R,6R,6aS)-6-iodo-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-phenoxy-1-[(E)-3-phenylprop-2-enyl]azetidin-2-one?
(3R,4R)-4-[(3aR,5R,6R,6aS)-6-iodo-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-phenoxy-1-[(E)-3-phenylprop-2-enyl]azetidin-2-one has a molecular weight of 547.39 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[(3aR,5R,6R,6aS)-6-iodo-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-phenoxy-1-[(E)-3-phenylprop-2-enyl]azetidin-2-one is sourced from PubChem (CID 23250873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).