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

C27H48O3Si2 — CID 14844039

IUPACcis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-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](O[Si](C)(C)C(C)(C)C)C1CCCCC1
InChIInChI=1S/C27H48O3Si2/c1-20-22(25(19-23(20)28)30-32(10,11)27(5,6)7)17-18-24(21-15-13-12-14-16-21)29-31(8,9)26(2,3)4/h21-22,24-25H,1,12-16,19H2,2-11H3/t22-,24-,25-/m1/s1
InChIKeyJHUBUXILOGXQNV-QLBJFCOMSA-N
MW476.85 g/mol
LogP7.50
Rot. Bonds5

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

cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-2-methylidenecyclopentan-1-one (PubChem CID 14844039) has the molecular formula C27H48O3Si2 and a molecular weight of 476.85 g/mol. Its IUPAC name is cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-2-methylidenecyclopentan-1-one.

Molecular Properties

Compound Namecis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-2-methylidenecyclopentan-1-one
PubChem CID14844039
Molecular FormulaC27H48O3Si2
Molecular Weight476.85 g/mol
Exact Mass476.31
IUPAC Namecis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-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](O[Si](C)(C)C(C)(C)C)C1CCCCC1
InChIInChI=1S/C27H48O3Si2/c1-20-22(25(19-23(20)28)30-32(10,11)27(5,6)7)17-18-24(21-15-13-12-14-16-21)29-31(8,9)26(2,3)4/h21-22,24-25H,1,12-16,19H2,2-11H3/t22-,24-,25-/m1/s1
InChIKeyJHUBUXILOGXQNV-QLBJFCOMSA-N
XLogP7.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.85
LogP ≤ 57.50
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)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-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-3-cyclohexylprop-1-ynyl]-2-methylidenecyclopentan-1-one (CID 14844039) is cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-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-3-cyclohexylprop-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-3-cyclohexylprop-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](O[Si](C)(C)C(C)(C)C)C1CCCCC1.
What is the InChIKey of cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-2-methylidenecyclopentan-1-one?
The InChIKey is JHUBUXILOGXQNV-QLBJFCOMSA-N. The full InChI is InChI=1S/C27H48O3Si2/c1-20-22(25(19-23(20)28)30-32(10,11)27(5,6)7)17-18-24(21-15-13-12-14-16-21)29-31(8,9)26(2,3)4/h21-22,24-25H,1,12-16,19H2,2-11H3/t22-,24-,25-/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-3-cyclohexylprop-1-ynyl]-2-methylidenecyclopentan-1-one?
cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-2-methylidenecyclopentan-1-one has a molecular weight of 476.85 g/mol, XLogP of 7.50, 5 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-3-cyclohexylprop-1-ynyl]-2-methylidenecyclopentan-1-one is sourced from PubChem (CID 14844039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).