(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxycyclopent-2-en-1-one

C18H26O3Si — CID 99772660

IUPAC(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxycyclopent-2-en-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C=CC(=O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C18H26O3Si/c1-18(2,3)22(4,5)21-16-12-11-15(19)17(16)20-13-14-9-7-6-8-10-14/h6-12,16-17H,13H2,1-5H3/t16-,17-/m0/s1
InChIKeyJYIDTNICXMISMB-IRXDYDNUSA-N
MW318.49 g/mol
LogP4.10
Rot. Bonds5

About (4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxycyclopent-2-en-1-one

(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxycyclopent-2-en-1-one (PubChem CID 99772660) has the molecular formula C18H26O3Si and a molecular weight of 318.49 g/mol. Its IUPAC name is (4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxycyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxycyclopent-2-en-1-one
PubChem CID99772660
Molecular FormulaC18H26O3Si
Molecular Weight318.49 g/mol
Exact Mass318.17
IUPAC Name(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxycyclopent-2-en-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C=CC(=O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C18H26O3Si/c1-18(2,3)22(4,5)21-16-12-11-15(19)17(16)20-13-14-9-7-6-8-10-14/h6-12,16-17H,13H2,1-5H3/t16-,17-/m0/s1
InChIKeyJYIDTNICXMISMB-IRXDYDNUSA-N
XLogP4.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.49
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxycyclopent-2-en-1-one?
The IUPAC name of (4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxycyclopent-2-en-1-one (CID 99772660) is (4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxycyclopent-2-en-1-one.
What is the SMILES notation for (4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxycyclopent-2-en-1-one?
The canonical SMILES for (4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxycyclopent-2-en-1-one is CC(C)(C)[Si](C)(C)O[C@H]1C=CC(=O)[C@@H]1OCc1ccccc1.
What is the InChIKey of (4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxycyclopent-2-en-1-one?
The InChIKey is JYIDTNICXMISMB-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H26O3Si/c1-18(2,3)22(4,5)21-16-12-11-15(19)17(16)20-13-14-9-7-6-8-10-14/h6-12,16-17H,13H2,1-5H3/t16-,17-/m0/s1.
What are the key properties of (4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxycyclopent-2-en-1-one?
(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxycyclopent-2-en-1-one has a molecular weight of 318.49 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxycyclopent-2-en-1-one is sourced from PubChem (CID 99772660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).