2-[(1R,2S,3R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxypentyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]acetic acid

C29H48O7Si — CID 18636701

About 2-[(1R,2S,3R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxypentyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]acetic acid

2-[(1R,2S,3R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxypentyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]acetic acid (PubChem CID 18636701) has the molecular formula C29H48O7Si and a molecular weight of 536.78 g/mol. Its IUPAC name is 2-[(1R,2S,3R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxypentyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1R,2S,3R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxypentyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]acetic acid
• PubChem CID: 18636701
• Molecular Formula: C29H48O7Si
• Molecular Weight: 536.78 g/mol
• Exact Mass: 536.32
• IUPAC Name: 2-[(1R,2S,3R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxypentyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]acetic acid
• SMILES: CC(Oc1ccccc1)[C@H](CC[C@H]1[C@@H](CC(=O)O)[C@@H](O)C[C@H]1OC1CCCCO1)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C29H48O7Si/c1-20(34-21-12-8-7-9-13-21)25(36-37(5,6)29(2,3)4)16-15-22-23(18-27(31)32)24(30)19-26(22)35-28-14-10-11-17-33-28/h7-9,12-13,20,22-26,28,30H,10-11,14-19H2,1-6H3,(H,31,32)/t20?,22-,23+,24-,25-,26+,28?/m0/s1
• InChIKey: NXIRSQNUJYGZGM-SOGIRCCKSA-N
• XLogP: 6.01
• TPSA: 94.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.78
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,3R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxypentyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]acetic acid?

The IUPAC name of 2-[(1R,2S,3R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxypentyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]acetic acid (CID 18636701) is 2-[(1R,2S,3R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxypentyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]acetic acid.

What is the SMILES notation for 2-[(1R,2S,3R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxypentyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]acetic acid?

The canonical SMILES for 2-[(1R,2S,3R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxypentyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]acetic acid is CC(Oc1ccccc1)[C@H](CC[C@H]1[C@@H](CC(=O)O)[C@@H](O)C[C@H]1OC1CCCCO1)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of 2-[(1R,2S,3R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxypentyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]acetic acid?

The InChIKey is NXIRSQNUJYGZGM-SOGIRCCKSA-N. The full InChI is InChI=1S/C29H48O7Si/c1-20(34-21-12-8-7-9-13-21)25(36-37(5,6)29(2,3)4)16-15-22-23(18-27(31)32)24(30)19-26(22)35-28-14-10-11-17-33-28/h7-9,12-13,20,22-26,28,30H,10-11,14-19H2,1-6H3,(H,31,32)/t20?,22-,23+,24-,25-,26+,28?/m0/s1.

What are the key properties of 2-[(1R,2S,3R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxypentyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]acetic acid?

2-[(1R,2S,3R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxypentyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]acetic acid has a molecular weight of 536.78 g/mol, XLogP of 6.01, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,2S,3R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxypentyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]acetic acid is sourced from PubChem (CID 18636701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).