1-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-4,4-dimethylcyclopenten-1-yl]propan-1-one

C18H34O4Si — CID 11348457

IUPAC1-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-4,4-dimethylcyclopenten-1-yl]propan-1-one
SMILESCCC(=O)C1=C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@H]1OCOC
InChIInChI=1S/C18H34O4Si/c1-10-14(19)13-11-15(22-23(8,9)17(2,3)4)18(5,6)16(13)21-12-20-7/h11,15-16H,10,12H2,1-9H3/t15-,16-/m0/s1
InChIKeyXZBADSSSTCOSKL-HOTGVXAUSA-N
MW342.55 g/mol
LogP4.31
Rot. Bonds7

About 1-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-4,4-dimethylcyclopenten-1-yl]propan-1-one

1-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-4,4-dimethylcyclopenten-1-yl]propan-1-one (PubChem CID 11348457) has the molecular formula C18H34O4Si and a molecular weight of 342.55 g/mol. Its IUPAC name is 1-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-4,4-dimethylcyclopenten-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-4,4-dimethylcyclopenten-1-yl]propan-1-one
PubChem CID11348457
Molecular FormulaC18H34O4Si
Molecular Weight342.55 g/mol
Exact Mass342.22
IUPAC Name1-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-4,4-dimethylcyclopenten-1-yl]propan-1-one
SMILESCCC(=O)C1=C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@H]1OCOC
InChIInChI=1S/C18H34O4Si/c1-10-14(19)13-11-15(22-23(8,9)17(2,3)4)18(5,6)16(13)21-12-20-7/h11,15-16H,10,12H2,1-9H3/t15-,16-/m0/s1
InChIKeyXZBADSSSTCOSKL-HOTGVXAUSA-N
XLogP4.31
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.55
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-4,4-dimethylcyclopenten-1-yl]propan-1-one?
The IUPAC name of 1-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-4,4-dimethylcyclopenten-1-yl]propan-1-one (CID 11348457) is 1-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-4,4-dimethylcyclopenten-1-yl]propan-1-one.
What is the SMILES notation for 1-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-4,4-dimethylcyclopenten-1-yl]propan-1-one?
The canonical SMILES for 1-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-4,4-dimethylcyclopenten-1-yl]propan-1-one is CCC(=O)C1=C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@H]1OCOC.
What is the InChIKey of 1-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-4,4-dimethylcyclopenten-1-yl]propan-1-one?
The InChIKey is XZBADSSSTCOSKL-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H34O4Si/c1-10-14(19)13-11-15(22-23(8,9)17(2,3)4)18(5,6)16(13)21-12-20-7/h11,15-16H,10,12H2,1-9H3/t15-,16-/m0/s1.
What are the key properties of 1-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-4,4-dimethylcyclopenten-1-yl]propan-1-one?
1-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-4,4-dimethylcyclopenten-1-yl]propan-1-one has a molecular weight of 342.55 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-4,4-dimethylcyclopenten-1-yl]propan-1-one is sourced from PubChem (CID 11348457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).