(2R,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-2-prop-2-enylcyclopentan-1-one

C32H56O3Si2 — CID 146031623

About (2R,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-2-prop-2-enylcyclopentan-1-one

(2R,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-2-prop-2-enylcyclopentan-1-one (PubChem CID 146031623) has the molecular formula C32H56O3Si2 and a molecular weight of 544.97 g/mol. Its IUPAC name is (2R,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-2-prop-2-enylcyclopentan-1-one.

Molecular Properties

• Compound Name: (2R,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-2-prop-2-enylcyclopentan-1-one
• PubChem CID: 146031623
• Molecular Formula: C32H56O3Si2
• Molecular Weight: 544.97 g/mol
• Exact Mass: 544.38
• IUPAC Name: (2R,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-2-prop-2-enylcyclopentan-1-one
• SMILES: C=CC[C@H]1C(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1c1ccc(C(CCCCC)O[Si](C)(C)C(C)(C)C)cc1
• InChI: InChI=1S/C32H56O3Si2/c1-13-15-16-18-28(34-36(9,10)31(3,4)5)24-19-21-25(22-20-24)30-26(17-14-2)27(33)23-29(30)35-37(11,12)32(6,7)8/h14,19-22,26,28-30H,2,13,15-18,23H2,1,3-12H3/t26-,28?,29-,30+/m0/s1
• InChIKey: UXHJDZBJPKSFLG-LHGFORMVSA-N
• XLogP: 9.97
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.97
LogP ≤ 5	9.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 (2R,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-2-prop-2-enylcyclopentan-1-one?

The IUPAC name of (2R,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-2-prop-2-enylcyclopentan-1-one (CID 146031623) is (2R,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-2-prop-2-enylcyclopentan-1-one.

What is the SMILES notation for (2R,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-2-prop-2-enylcyclopentan-1-one?

The canonical SMILES for (2R,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-2-prop-2-enylcyclopentan-1-one is C=CC[C@H]1C(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1c1ccc(C(CCCCC)O[Si](C)(C)C(C)(C)C)cc1.

What is the InChIKey of (2R,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-2-prop-2-enylcyclopentan-1-one?

The InChIKey is UXHJDZBJPKSFLG-LHGFORMVSA-N. The full InChI is InChI=1S/C32H56O3Si2/c1-13-15-16-18-28(34-36(9,10)31(3,4)5)24-19-21-25(22-20-24)30-26(17-14-2)27(33)23-29(30)35-37(11,12)32(6,7)8/h14,19-22,26,28-30H,2,13,15-18,23H2,1,3-12H3/t26-,28?,29-,30+/m0/s1.

What are the key properties of (2R,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-2-prop-2-enylcyclopentan-1-one?

(2R,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-2-prop-2-enylcyclopentan-1-one has a molecular weight of 544.97 g/mol, XLogP of 9.97, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-2-prop-2-enylcyclopentan-1-one is sourced from PubChem (CID 146031623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).