cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-ynyl]-2-methylidenecyclopentan-1-one

C28H52O3Si2 — CID 14844041

IUPACcis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-ynyl]-2-methylidenecyclopentan-1-one
SMILESC=C1C(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C#C[C@H](C[C@H](C)CCCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H52O3Si2/c1-14-15-16-21(2)19-23(30-32(10,11)27(4,5)6)17-18-24-22(3)25(29)20-26(24)31-33(12,13)28(7,8)9/h21,23-24,26H,3,14-16,19-20H2,1-2,4-13H3/t21-,23-,24-,26-/m1/s1
InChIKeyKLLUXVYZRIPWDA-IGGXFAESSA-N
MW492.89 g/mol
LogP8.13
Rot. Bonds9

About cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-ynyl]-2-methylidenecyclopentan-1-one

cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-ynyl]-2-methylidenecyclopentan-1-one (PubChem CID 14844041) has the molecular formula C28H52O3Si2 and a molecular weight of 492.89 g/mol. Its IUPAC name is cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-ynyl]-2-methylidenecyclopentan-1-one.

Molecular Properties

Compound Namecis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-ynyl]-2-methylidenecyclopentan-1-one
PubChem CID14844041
Molecular FormulaC28H52O3Si2
Molecular Weight492.89 g/mol
Exact Mass492.35
IUPAC Namecis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-ynyl]-2-methylidenecyclopentan-1-one
SMILESC=C1C(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C#C[C@H](C[C@H](C)CCCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H52O3Si2/c1-14-15-16-21(2)19-23(30-32(10,11)27(4,5)6)17-18-24-22(3)25(29)20-26(24)31-33(12,13)28(7,8)9/h21,23-24,26H,3,14-16,19-20H2,1-2,4-13H3/t21-,23-,24-,26-/m1/s1
InChIKeyKLLUXVYZRIPWDA-IGGXFAESSA-N
XLogP8.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.89
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-ynyl]-2-methylidenecyclopentan-1-one?
The IUPAC name of cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-ynyl]-2-methylidenecyclopentan-1-one (CID 14844041) is cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-ynyl]-2-methylidenecyclopentan-1-one.
What is the SMILES notation for cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-ynyl]-2-methylidenecyclopentan-1-one?
The canonical SMILES for cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-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](C[C@H](C)CCCC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-ynyl]-2-methylidenecyclopentan-1-one?
The InChIKey is KLLUXVYZRIPWDA-IGGXFAESSA-N. The full InChI is InChI=1S/C28H52O3Si2/c1-14-15-16-21(2)19-23(30-32(10,11)27(4,5)6)17-18-24-22(3)25(29)20-26(24)31-33(12,13)28(7,8)9/h21,23-24,26H,3,14-16,19-20H2,1-2,4-13H3/t21-,23-,24-,26-/m1/s1.
What are the key properties of cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-ynyl]-2-methylidenecyclopentan-1-one?
cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-ynyl]-2-methylidenecyclopentan-1-one has a molecular weight of 492.89 g/mol, XLogP of 8.13, 9 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,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-ynyl]-2-methylidenecyclopentan-1-one is sourced from PubChem (CID 14844041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).