cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyclohexylbut-1-ynyl]-2-methylidenecyclopentan-1-one

C28H50O3Si2 — CID 22873861

About cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyclohexylbut-1-ynyl]-2-methylidenecyclopentan-1-one

cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyclohexylbut-1-ynyl]-2-methylidenecyclopentan-1-one (PubChem CID 22873861) has the molecular formula C28H50O3Si2 and a molecular weight of 490.88 g/mol. Its IUPAC name is cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyclohexylbut-1-ynyl]-2-methylidenecyclopentan-1-one.

Molecular Properties

• Compound Name: cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyclohexylbut-1-ynyl]-2-methylidenecyclopentan-1-one
• PubChem CID: 22873861
• Molecular Formula: C28H50O3Si2
• Molecular Weight: 490.88 g/mol
• Exact Mass: 490.33
• IUPAC Name: cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyclohexylbut-1-ynyl]-2-methylidenecyclopentan-1-one
• SMILES: C=C1C(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C#C[C@H](CC1CCCCC1)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C28H50O3Si2/c1-21-24(26(20-25(21)29)31-33(10,11)28(5,6)7)18-17-23(19-22-15-13-12-14-16-22)30-32(8,9)27(2,3)4/h22-24,26H,1,12-16,19-20H2,2-11H3/t23-,24-,26-/m1/s1
• InChIKey: IZVRXJPTEVCVMK-DGWZTRNLSA-N
• XLogP: 7.89
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.88
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyclohexylbut-1-ynyl]-2-methylidenecyclopentan-1-one?

The IUPAC name of cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyclohexylbut-1-ynyl]-2-methylidenecyclopentan-1-one (CID 22873861) is cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyclohexylbut-1-ynyl]-2-methylidenecyclopentan-1-one.

What is the SMILES notation for cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyclohexylbut-1-ynyl]-2-methylidenecyclopentan-1-one?

The canonical SMILES for cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyclohexylbut-1-ynyl]-2-methylidenecyclopentan-1-one is C=C1C(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C#C[C@H](CC1CCCCC1)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyclohexylbut-1-ynyl]-2-methylidenecyclopentan-1-one?

The InChIKey is IZVRXJPTEVCVMK-DGWZTRNLSA-N. The full InChI is InChI=1S/C28H50O3Si2/c1-21-24(26(20-25(21)29)31-33(10,11)28(5,6)7)18-17-23(19-22-15-13-12-14-16-22)30-32(8,9)27(2,3)4/h22-24,26H,1,12-16,19-20H2,2-11H3/t23-,24-,26-/m1/s1.

What are the key properties of cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyclohexylbut-1-ynyl]-2-methylidenecyclopentan-1-one?

cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyclohexylbut-1-ynyl]-2-methylidenecyclopentan-1-one has a molecular weight of 490.88 g/mol, XLogP of 7.89, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyclohexylbut-1-ynyl]-2-methylidenecyclopentan-1-one is sourced from PubChem (CID 22873861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).