(3S,4S)-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-prop-2-enylazetidin-2-one

C19H22INO5 — CID 23250868

IUPAC(3S,4S)-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-prop-2-enylazetidin-2-one
SMILESC=CCN1C(=O)[C@@H](Oc2ccccc2)[C@H]1[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1I
InChIInChI=1S/C19H22INO5/c1-4-10-21-13(16(17(21)22)23-11-8-6-5-7-9-11)14-12(20)15-18(24-14)26-19(2,3)25-15/h4-9,12-16,18H,1,10H2,2-3H3/t12-,13-,14+,15-,16+,18-/m1/s1
InChIKeyYHKGWWFTBGPBTM-RPSTWBSGSA-N
MW471.29 g/mol
LogP2.51
Rot. Bonds5

About (3S,4S)-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-prop-2-enylazetidin-2-one

(3S,4S)-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-prop-2-enylazetidin-2-one (PubChem CID 23250868) has the molecular formula C19H22INO5 and a molecular weight of 471.29 g/mol. Its IUPAC name is (3S,4S)-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-prop-2-enylazetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-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-prop-2-enylazetidin-2-one
PubChem CID23250868
Molecular FormulaC19H22INO5
Molecular Weight471.29 g/mol
Exact Mass471.05
IUPAC Name(3S,4S)-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-prop-2-enylazetidin-2-one
SMILESC=CCN1C(=O)[C@@H](Oc2ccccc2)[C@H]1[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1I
InChIInChI=1S/C19H22INO5/c1-4-10-21-13(16(17(21)22)23-11-8-6-5-7-9-11)14-12(20)15-18(24-14)26-19(2,3)25-15/h4-9,12-16,18H,1,10H2,2-3H3/t12-,13-,14+,15-,16+,18-/m1/s1
InChIKeyYHKGWWFTBGPBTM-RPSTWBSGSA-N
XLogP2.51
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.29
LogP ≤ 52.51
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-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-prop-2-enylazetidin-2-one?
The IUPAC name of (3S,4S)-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-prop-2-enylazetidin-2-one (CID 23250868) is (3S,4S)-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-prop-2-enylazetidin-2-one.
What is the SMILES notation for (3S,4S)-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-prop-2-enylazetidin-2-one?
The canonical SMILES for (3S,4S)-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-prop-2-enylazetidin-2-one is C=CCN1C(=O)[C@@H](Oc2ccccc2)[C@H]1[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1I.
What is the InChIKey of (3S,4S)-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-prop-2-enylazetidin-2-one?
The InChIKey is YHKGWWFTBGPBTM-RPSTWBSGSA-N. The full InChI is InChI=1S/C19H22INO5/c1-4-10-21-13(16(17(21)22)23-11-8-6-5-7-9-11)14-12(20)15-18(24-14)26-19(2,3)25-15/h4-9,12-16,18H,1,10H2,2-3H3/t12-,13-,14+,15-,16+,18-/m1/s1.
What are the key properties of (3S,4S)-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-prop-2-enylazetidin-2-one?
(3S,4S)-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-prop-2-enylazetidin-2-one has a molecular weight of 471.29 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-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-prop-2-enylazetidin-2-one is sourced from PubChem (CID 23250868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).