(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-phenylmethoxy-1-prop-2-enylazetidin-2-one

C20H24INO5 — CID 23250869

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-phenylmethoxy-1-prop-2-enylazetidin-2-one
SMILESC=CCN1C(=O)[C@@H](OCc2ccccc2)[C@H]1[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1I
InChIInChI=1S/C20H24INO5/c1-4-10-22-14(15-13(21)16-19(25-15)27-20(2,3)26-16)17(18(22)23)24-11-12-8-6-5-7-9-12/h4-9,13-17,19H,1,10-11H2,2-3H3/t13-,14-,15+,16-,17+,19-/m1/s1
InChIKeyZQUCZCDCTYFUDW-FJANGAQTSA-N
MW485.32 g/mol
LogP2.65
Rot. Bonds6

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-phenylmethoxy-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-phenylmethoxy-1-prop-2-enylazetidin-2-one (PubChem CID 23250869) has the molecular formula C20H24INO5 and a molecular weight of 485.32 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-phenylmethoxy-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-phenylmethoxy-1-prop-2-enylazetidin-2-one
PubChem CID23250869
Molecular FormulaC20H24INO5
Molecular Weight485.32 g/mol
Exact Mass485.07
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-phenylmethoxy-1-prop-2-enylazetidin-2-one
SMILESC=CCN1C(=O)[C@@H](OCc2ccccc2)[C@H]1[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1I
InChIInChI=1S/C20H24INO5/c1-4-10-22-14(15-13(21)16-19(25-15)27-20(2,3)26-16)17(18(22)23)24-11-12-8-6-5-7-9-12/h4-9,13-17,19H,1,10-11H2,2-3H3/t13-,14-,15+,16-,17+,19-/m1/s1
InChIKeyZQUCZCDCTYFUDW-FJANGAQTSA-N
XLogP2.65
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.32
LogP ≤ 52.65
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-phenylmethoxy-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-phenylmethoxy-1-prop-2-enylazetidin-2-one (CID 23250869) 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-phenylmethoxy-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-phenylmethoxy-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-phenylmethoxy-1-prop-2-enylazetidin-2-one is C=CCN1C(=O)[C@@H](OCc2ccccc2)[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-phenylmethoxy-1-prop-2-enylazetidin-2-one?
The InChIKey is ZQUCZCDCTYFUDW-FJANGAQTSA-N. The full InChI is InChI=1S/C20H24INO5/c1-4-10-22-14(15-13(21)16-19(25-15)27-20(2,3)26-16)17(18(22)23)24-11-12-8-6-5-7-9-12/h4-9,13-17,19H,1,10-11H2,2-3H3/t13-,14-,15+,16-,17+,19-/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-phenylmethoxy-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-phenylmethoxy-1-prop-2-enylazetidin-2-one has a molecular weight of 485.32 g/mol, XLogP of 2.65, 6 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-phenylmethoxy-1-prop-2-enylazetidin-2-one is sourced from PubChem (CID 23250869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).