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

C29H52O3Si2 — CID 20593498

IUPACcis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-ynyl]-2-methylidenecyclopentan-1-one
SMILESC=C1C(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C#CCC(O[Si](C)(C)C(C)(C)C)C1(CCC)CCC1
InChIInChI=1S/C29H52O3Si2/c1-13-18-29(19-15-20-29)26(32-34(11,12)28(6,7)8)17-14-16-23-22(2)24(30)21-25(23)31-33(9,10)27(3,4)5/h23,25-26H,2,13,15,17-21H2,1,3-12H3/t23-,25-,26?/m1/s1
InChIKeyLFNUVDLWVISUJQ-VVTDDVKJSA-N
MW504.90 g/mol
LogP8.28
Rot. Bonds8

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

cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-ynyl]-2-methylidenecyclopentan-1-one (PubChem CID 20593498) has the molecular formula C29H52O3Si2 and a molecular weight of 504.90 g/mol. Its IUPAC name is cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-ynyl]-2-methylidenecyclopentan-1-one.

Molecular Properties

Compound Namecis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-ynyl]-2-methylidenecyclopentan-1-one
PubChem CID20593498
Molecular FormulaC29H52O3Si2
Molecular Weight504.90 g/mol
Exact Mass504.35
IUPAC Namecis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-ynyl]-2-methylidenecyclopentan-1-one
SMILESC=C1C(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C#CCC(O[Si](C)(C)C(C)(C)C)C1(CCC)CCC1
InChIInChI=1S/C29H52O3Si2/c1-13-18-29(19-15-20-29)26(32-34(11,12)28(6,7)8)17-14-16-23-22(2)24(30)21-25(23)31-33(9,10)27(3,4)5/h23,25-26H,2,13,15,17-21H2,1,3-12H3/t23-,25-,26?/m1/s1
InChIKeyLFNUVDLWVISUJQ-VVTDDVKJSA-N
XLogP8.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.90
LogP ≤ 58.28
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-[4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-ynyl]-2-methylidenecyclopentan-1-one?
The IUPAC name of cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-ynyl]-2-methylidenecyclopentan-1-one (CID 20593498) is cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-ynyl]-2-methylidenecyclopentan-1-one.
What is the SMILES notation for cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-ynyl]-2-methylidenecyclopentan-1-one?
The canonical SMILES for cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-ynyl]-2-methylidenecyclopentan-1-one is C=C1C(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C#CCC(O[Si](C)(C)C(C)(C)C)C1(CCC)CCC1.
What is the InChIKey of cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-ynyl]-2-methylidenecyclopentan-1-one?
The InChIKey is LFNUVDLWVISUJQ-VVTDDVKJSA-N. The full InChI is InChI=1S/C29H52O3Si2/c1-13-18-29(19-15-20-29)26(32-34(11,12)28(6,7)8)17-14-16-23-22(2)24(30)21-25(23)31-33(9,10)27(3,4)5/h23,25-26H,2,13,15,17-21H2,1,3-12H3/t23-,25-,26?/m1/s1.
What are the key properties of cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-ynyl]-2-methylidenecyclopentan-1-one?
cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-ynyl]-2-methylidenecyclopentan-1-one has a molecular weight of 504.90 g/mol, XLogP of 8.28, 8 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-[4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-ynyl]-2-methylidenecyclopentan-1-one is sourced from PubChem (CID 20593498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).