(3S,4R)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-[(E)-2-phenylethenyl]-1-[(1S)-1-phenylethyl]azetidin-2-one

C29H37NO2 — CID 118717235

IUPAC(3S,4R)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-[(E)-2-phenylethenyl]-1-[(1S)-1-phenylethyl]azetidin-2-one
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H]1C(=O)N([C@@H](C)c2ccccc2)[C@@H]1/C=C/c1ccccc1
InChIInChI=1S/C29H37NO2/c1-20(2)25-17-15-21(3)19-27(25)32-28-26(18-16-23-11-7-5-8-12-23)30(29(28)31)22(4)24-13-9-6-10-14-24/h5-14,16,18,20-22,25-28H,15,17,19H2,1-4H3/b18-16+/t21-,22+,25+,26-,27-,28+/m1/s1
InChIKeyMJQPKLSQOFMTOI-VAVYCPIWSA-N
MW431.62 g/mol
LogP6.52
Rot. Bonds7

About (3S,4R)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-[(E)-2-phenylethenyl]-1-[(1S)-1-phenylethyl]azetidin-2-one

(3S,4R)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-[(E)-2-phenylethenyl]-1-[(1S)-1-phenylethyl]azetidin-2-one (PubChem CID 118717235) has the molecular formula C29H37NO2 and a molecular weight of 431.62 g/mol. Its IUPAC name is (3S,4R)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-[(E)-2-phenylethenyl]-1-[(1S)-1-phenylethyl]azetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-[(E)-2-phenylethenyl]-1-[(1S)-1-phenylethyl]azetidin-2-one
PubChem CID118717235
Molecular FormulaC29H37NO2
Molecular Weight431.62 g/mol
Exact Mass431.28
IUPAC Name(3S,4R)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-[(E)-2-phenylethenyl]-1-[(1S)-1-phenylethyl]azetidin-2-one
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H]1C(=O)N([C@@H](C)c2ccccc2)[C@@H]1/C=C/c1ccccc1
InChIInChI=1S/C29H37NO2/c1-20(2)25-17-15-21(3)19-27(25)32-28-26(18-16-23-11-7-5-8-12-23)30(29(28)31)22(4)24-13-9-6-10-14-24/h5-14,16,18,20-22,25-28H,15,17,19H2,1-4H3/b18-16+/t21-,22+,25+,26-,27-,28+/m1/s1
InChIKeyMJQPKLSQOFMTOI-VAVYCPIWSA-N
XLogP6.52
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.62
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3S,4R)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-[(E)-2-phenylethenyl]-1-[(1S)-1-phenylethyl]azetidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-[(E)-2-phenylethenyl]-1-[(1S)-1-phenylethyl]azetidin-2-one?
The IUPAC name of (3S,4R)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-[(E)-2-phenylethenyl]-1-[(1S)-1-phenylethyl]azetidin-2-one (CID 118717235) is (3S,4R)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-[(E)-2-phenylethenyl]-1-[(1S)-1-phenylethyl]azetidin-2-one.
What is the SMILES notation for (3S,4R)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-[(E)-2-phenylethenyl]-1-[(1S)-1-phenylethyl]azetidin-2-one?
The canonical SMILES for (3S,4R)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-[(E)-2-phenylethenyl]-1-[(1S)-1-phenylethyl]azetidin-2-one is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H]1C(=O)N([C@@H](C)c2ccccc2)[C@@H]1/C=C/c1ccccc1.
What is the InChIKey of (3S,4R)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-[(E)-2-phenylethenyl]-1-[(1S)-1-phenylethyl]azetidin-2-one?
The InChIKey is MJQPKLSQOFMTOI-VAVYCPIWSA-N. The full InChI is InChI=1S/C29H37NO2/c1-20(2)25-17-15-21(3)19-27(25)32-28-26(18-16-23-11-7-5-8-12-23)30(29(28)31)22(4)24-13-9-6-10-14-24/h5-14,16,18,20-22,25-28H,15,17,19H2,1-4H3/b18-16+/t21-,22+,25+,26-,27-,28+/m1/s1.
What are the key properties of (3S,4R)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-[(E)-2-phenylethenyl]-1-[(1S)-1-phenylethyl]azetidin-2-one?
(3S,4R)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-[(E)-2-phenylethenyl]-1-[(1S)-1-phenylethyl]azetidin-2-one has a molecular weight of 431.62 g/mol, XLogP of 6.52, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-[(E)-2-phenylethenyl]-1-[(1S)-1-phenylethyl]azetidin-2-one is sourced from PubChem (CID 118717235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).