cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5,9-dimethyldec-8-en-1-ynyl]-2-methylidenecyclopentan-1-one

C30H54O3Si2 — CID 15280333

IUPACcis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5,9-dimethyldec-8-en-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)CCC=C(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H54O3Si2/c1-22(2)16-15-17-23(3)20-25(32-34(11,12)29(5,6)7)18-19-26-24(4)27(31)21-28(26)33-35(13,14)30(8,9)10/h16,23,25-26,28H,4,15,17,20-21H2,1-3,5-14H3/t23-,25-,26-,28-/m1/s1
InChIKeyWKMRXBAUBBMSKK-GTVIQNQPSA-N
MW518.93 g/mol
LogP8.69
Rot. Bonds9

About cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5,9-dimethyldec-8-en-1-ynyl]-2-methylidenecyclopentan-1-one

cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5,9-dimethyldec-8-en-1-ynyl]-2-methylidenecyclopentan-1-one (PubChem CID 15280333) has the molecular formula C30H54O3Si2 and a molecular weight of 518.93 g/mol. Its IUPAC name is cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5,9-dimethyldec-8-en-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-5,9-dimethyldec-8-en-1-ynyl]-2-methylidenecyclopentan-1-one
PubChem CID15280333
Molecular FormulaC30H54O3Si2
Molecular Weight518.93 g/mol
Exact Mass518.36
IUPAC Namecis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5,9-dimethyldec-8-en-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)CCC=C(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H54O3Si2/c1-22(2)16-15-17-23(3)20-25(32-34(11,12)29(5,6)7)18-19-26-24(4)27(31)21-28(26)33-35(13,14)30(8,9)10/h16,23,25-26,28H,4,15,17,20-21H2,1-3,5-14H3/t23-,25-,26-,28-/m1/s1
InChIKeyWKMRXBAUBBMSKK-GTVIQNQPSA-N
XLogP8.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.93
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-5,9-dimethyldec-8-en-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-5,9-dimethyldec-8-en-1-ynyl]-2-methylidenecyclopentan-1-one (CID 15280333) is cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5,9-dimethyldec-8-en-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-5,9-dimethyldec-8-en-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-5,9-dimethyldec-8-en-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)CCC=C(C)C)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-5,9-dimethyldec-8-en-1-ynyl]-2-methylidenecyclopentan-1-one?
The InChIKey is WKMRXBAUBBMSKK-GTVIQNQPSA-N. The full InChI is InChI=1S/C30H54O3Si2/c1-22(2)16-15-17-23(3)20-25(32-34(11,12)29(5,6)7)18-19-26-24(4)27(31)21-28(26)33-35(13,14)30(8,9)10/h16,23,25-26,28H,4,15,17,20-21H2,1-3,5-14H3/t23-,25-,26-,28-/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-5,9-dimethyldec-8-en-1-ynyl]-2-methylidenecyclopentan-1-one?
cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5,9-dimethyldec-8-en-1-ynyl]-2-methylidenecyclopentan-1-one has a molecular weight of 518.93 g/mol, XLogP of 8.69, 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-5,9-dimethyldec-8-en-1-ynyl]-2-methylidenecyclopentan-1-one is sourced from PubChem (CID 15280333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).