(3S,4R)-3-[[(1S,3R,4R,6R)-4-bromo-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]oxy]-1-ethenyl-4-[(E)-2-phenylethenyl]azetidin-2-one

C23H28BrNO2 — CID 101164780

IUPAC(3S,4R)-3-[[(1S,3R,4R,6R)-4-bromo-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]oxy]-1-ethenyl-4-[(E)-2-phenylethenyl]azetidin-2-one
SMILESC=CN1C(=O)[C@@H](O[C@]2(C)C[C@H]3[C@@H](C[C@H]2Br)C3(C)C)[C@H]1/C=C/c1ccccc1
InChIInChI=1S/C23H28BrNO2/c1-5-25-18(12-11-15-9-7-6-8-10-15)20(21(25)26)27-23(4)14-17-16(13-19(23)24)22(17,2)3/h5-12,16-20H,1,13-14H2,2-4H3/b12-11+/t16-,17+,18-,19-,20+,23-/m1/s1
InChIKeyLRNGSUAZUOONGH-ZQPPDCIHSA-N
MW430.39 g/mol
LogP5.03
Rot. Bonds5

About (3S,4R)-3-[[(1S,3R,4R,6R)-4-bromo-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]oxy]-1-ethenyl-4-[(E)-2-phenylethenyl]azetidin-2-one

(3S,4R)-3-[[(1S,3R,4R,6R)-4-bromo-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]oxy]-1-ethenyl-4-[(E)-2-phenylethenyl]azetidin-2-one (PubChem CID 101164780) has the molecular formula C23H28BrNO2 and a molecular weight of 430.39 g/mol. Its IUPAC name is (3S,4R)-3-[[(1S,3R,4R,6R)-4-bromo-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]oxy]-1-ethenyl-4-[(E)-2-phenylethenyl]azetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-3-[[(1S,3R,4R,6R)-4-bromo-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]oxy]-1-ethenyl-4-[(E)-2-phenylethenyl]azetidin-2-one
PubChem CID101164780
Molecular FormulaC23H28BrNO2
Molecular Weight430.39 g/mol
Exact Mass429.13
IUPAC Name(3S,4R)-3-[[(1S,3R,4R,6R)-4-bromo-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]oxy]-1-ethenyl-4-[(E)-2-phenylethenyl]azetidin-2-one
SMILESC=CN1C(=O)[C@@H](O[C@]2(C)C[C@H]3[C@@H](C[C@H]2Br)C3(C)C)[C@H]1/C=C/c1ccccc1
InChIInChI=1S/C23H28BrNO2/c1-5-25-18(12-11-15-9-7-6-8-10-15)20(21(25)26)27-23(4)14-17-16(13-19(23)24)22(17,2)3/h5-12,16-20H,1,13-14H2,2-4H3/b12-11+/t16-,17+,18-,19-,20+,23-/m1/s1
InChIKeyLRNGSUAZUOONGH-ZQPPDCIHSA-N
XLogP5.03
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.39
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[[(1S,3R,4R,6R)-4-bromo-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]oxy]-1-ethenyl-4-[(E)-2-phenylethenyl]azetidin-2-one?
The IUPAC name of (3S,4R)-3-[[(1S,3R,4R,6R)-4-bromo-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]oxy]-1-ethenyl-4-[(E)-2-phenylethenyl]azetidin-2-one (CID 101164780) is (3S,4R)-3-[[(1S,3R,4R,6R)-4-bromo-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]oxy]-1-ethenyl-4-[(E)-2-phenylethenyl]azetidin-2-one.
What is the SMILES notation for (3S,4R)-3-[[(1S,3R,4R,6R)-4-bromo-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]oxy]-1-ethenyl-4-[(E)-2-phenylethenyl]azetidin-2-one?
The canonical SMILES for (3S,4R)-3-[[(1S,3R,4R,6R)-4-bromo-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]oxy]-1-ethenyl-4-[(E)-2-phenylethenyl]azetidin-2-one is C=CN1C(=O)[C@@H](O[C@]2(C)C[C@H]3[C@@H](C[C@H]2Br)C3(C)C)[C@H]1/C=C/c1ccccc1.
What is the InChIKey of (3S,4R)-3-[[(1S,3R,4R,6R)-4-bromo-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]oxy]-1-ethenyl-4-[(E)-2-phenylethenyl]azetidin-2-one?
The InChIKey is LRNGSUAZUOONGH-ZQPPDCIHSA-N. The full InChI is InChI=1S/C23H28BrNO2/c1-5-25-18(12-11-15-9-7-6-8-10-15)20(21(25)26)27-23(4)14-17-16(13-19(23)24)22(17,2)3/h5-12,16-20H,1,13-14H2,2-4H3/b12-11+/t16-,17+,18-,19-,20+,23-/m1/s1.
What are the key properties of (3S,4R)-3-[[(1S,3R,4R,6R)-4-bromo-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]oxy]-1-ethenyl-4-[(E)-2-phenylethenyl]azetidin-2-one?
(3S,4R)-3-[[(1S,3R,4R,6R)-4-bromo-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]oxy]-1-ethenyl-4-[(E)-2-phenylethenyl]azetidin-2-one has a molecular weight of 430.39 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[[(1S,3R,4R,6R)-4-bromo-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]oxy]-1-ethenyl-4-[(E)-2-phenylethenyl]azetidin-2-one is sourced from PubChem (CID 101164780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).