(3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]azetidin-2-one

C32H51NO4Si — CID 164848358

About (3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]azetidin-2-one

(3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]azetidin-2-one (PubChem CID 164848358) has the molecular formula C32H51NO4Si and a molecular weight of 541.85 g/mol. Its IUPAC name is (3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]azetidin-2-one.

Molecular Properties

• Compound Name: (3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]azetidin-2-one
• PubChem CID: 164848358
• Molecular Formula: C32H51NO4Si
• Molecular Weight: 541.85 g/mol
• Exact Mass: 541.36
• IUPAC Name: (3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]azetidin-2-one
• SMILES: C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC1NC(=O)[C@@H]1[C@@H](C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C32H51NO4Si/c1-11-12-13-14-23-18-26(34)29(25-17-21(4)15-16-24(25)20(2)3)27(19-23)36-31-28(30(35)33-31)22(5)37-38(9,10)32(6,7)8/h17-19,22,24-25,28,31,34H,2,11-16H2,1,3-10H3,(H,33,35)/t22-,24+,25-,28+,31?/m1/s1
• InChIKey: NJRKDARUSYBAFS-AMYVAORISA-N
• XLogP: 8.00
• TPSA: 67.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.85
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]azetidin-2-one?

The IUPAC name of (3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]azetidin-2-one (CID 164848358) is (3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]azetidin-2-one.

What is the SMILES notation for (3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]azetidin-2-one?

The canonical SMILES for (3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]azetidin-2-one is C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC1NC(=O)[C@@H]1[C@@H](C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]azetidin-2-one?

The InChIKey is NJRKDARUSYBAFS-AMYVAORISA-N. The full InChI is InChI=1S/C32H51NO4Si/c1-11-12-13-14-23-18-26(34)29(25-17-21(4)15-16-24(25)20(2)3)27(19-23)36-31-28(30(35)33-31)22(5)37-38(9,10)32(6,7)8/h17-19,22,24-25,28,31,34H,2,11-16H2,1,3-10H3,(H,33,35)/t22-,24+,25-,28+,31?/m1/s1.

What are the key properties of (3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]azetidin-2-one?

(3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]azetidin-2-one has a molecular weight of 541.85 g/mol, XLogP of 8.00, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]azetidin-2-one is sourced from PubChem (CID 164848358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).