2-[[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]oxybutanoic acid

C23H35O9P — CID 118899079

About 2-[[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]oxybutanoic acid

2-[[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]oxybutanoic acid (PubChem CID 118899079) has the molecular formula C23H35O9P and a molecular weight of 486.50 g/mol. Its IUPAC name is 2-[[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]oxybutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]oxybutanoic acid
• PubChem CID: 118899079
• Molecular Formula: C23H35O9P
• Molecular Weight: 486.50 g/mol
• Exact Mass: 486.20
• IUPAC Name: 2-[[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]oxybutanoic acid
• SMILES: CCOC(=O)COP(=O)(OCOc1c(C(C)C)cccc1[C@H](C)C1CC1)OC(CC)C(=O)O
• InChI: InChI=1S/C23H35O9P/c1-6-20(23(25)26)32-33(27,30-13-21(24)28-7-2)31-14-29-22-18(15(3)4)9-8-10-19(22)16(5)17-11-12-17/h8-10,15-17,20H,6-7,11-14H2,1-5H3,(H,25,26)/t16-,20?,33?/m1/s1
• InChIKey: RNLQQJJUTZJQRK-CEHIRFMGSA-N
• XLogP: 5.24
• TPSA: 117.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.50
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]oxybutanoic acid?

The IUPAC name of 2-[[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]oxybutanoic acid (CID 118899079) is 2-[[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]oxybutanoic acid.

What is the SMILES notation for 2-[[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]oxybutanoic acid?

The canonical SMILES for 2-[[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]oxybutanoic acid is CCOC(=O)COP(=O)(OCOc1c(C(C)C)cccc1[C@H](C)C1CC1)OC(CC)C(=O)O.

What is the InChIKey of 2-[[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]oxybutanoic acid?

The InChIKey is RNLQQJJUTZJQRK-CEHIRFMGSA-N. The full InChI is InChI=1S/C23H35O9P/c1-6-20(23(25)26)32-33(27,30-13-21(24)28-7-2)31-14-29-22-18(15(3)4)9-8-10-19(22)16(5)17-11-12-17/h8-10,15-17,20H,6-7,11-14H2,1-5H3,(H,25,26)/t16-,20?,33?/m1/s1.

What are the key properties of 2-[[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]oxybutanoic acid?

2-[[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]oxybutanoic acid has a molecular weight of 486.50 g/mol, XLogP of 5.24, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]oxybutanoic acid is sourced from PubChem (CID 118899079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).