cis-(2R,3R)-2-(methoxymethyl)-3-(methoxy-phenylsulfanyl-trimethylsilylmethyl)cyclopentan-1-one

C18H28O3SSi — CID 134936801

IUPACcis-(2R,3R)-2-(methoxymethyl)-3-(methoxy-phenylsulfanyl-trimethylsilylmethyl)cyclopentan-1-one
SMILESCOC[C@@H]1C(=O)CCC1C(OC)(Sc1ccccc1)[Si](C)(C)C
InChIInChI=1S/C18H28O3SSi/c1-20-13-15-16(11-12-17(15)19)18(21-2,23(3,4)5)22-14-9-7-6-8-10-14/h6-10,15-16H,11-13H2,1-5H3/t15-,16?,18?/m0/s1
InChIKeyDNTAIIPGGHXAIH-HJOIGYKYSA-N
MW352.57 g/mol
LogP4.24
Rot. Bonds7

About cis-(2R,3R)-2-(methoxymethyl)-3-(methoxy-phenylsulfanyl-trimethylsilylmethyl)cyclopentan-1-one

cis-(2R,3R)-2-(methoxymethyl)-3-(methoxy-phenylsulfanyl-trimethylsilylmethyl)cyclopentan-1-one (PubChem CID 134936801) has the molecular formula C18H28O3SSi and a molecular weight of 352.57 g/mol. Its IUPAC name is cis-(2R,3R)-2-(methoxymethyl)-3-(methoxy-phenylsulfanyl-trimethylsilylmethyl)cyclopentan-1-one.

Molecular Properties

Compound Namecis-(2R,3R)-2-(methoxymethyl)-3-(methoxy-phenylsulfanyl-trimethylsilylmethyl)cyclopentan-1-one
PubChem CID134936801
Molecular FormulaC18H28O3SSi
Molecular Weight352.57 g/mol
Exact Mass352.15
IUPAC Namecis-(2R,3R)-2-(methoxymethyl)-3-(methoxy-phenylsulfanyl-trimethylsilylmethyl)cyclopentan-1-one
SMILESCOC[C@@H]1C(=O)CCC1C(OC)(Sc1ccccc1)[Si](C)(C)C
InChIInChI=1S/C18H28O3SSi/c1-20-13-15-16(11-12-17(15)19)18(21-2,23(3,4)5)22-14-9-7-6-8-10-14/h6-10,15-16H,11-13H2,1-5H3/t15-,16?,18?/m0/s1
InChIKeyDNTAIIPGGHXAIH-HJOIGYKYSA-N
XLogP4.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.57
LogP ≤ 54.24
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 cis-(2R,3R)-2-(methoxymethyl)-3-(methoxy-phenylsulfanyl-trimethylsilylmethyl)cyclopentan-1-one?
The IUPAC name of cis-(2R,3R)-2-(methoxymethyl)-3-(methoxy-phenylsulfanyl-trimethylsilylmethyl)cyclopentan-1-one (CID 134936801) is cis-(2R,3R)-2-(methoxymethyl)-3-(methoxy-phenylsulfanyl-trimethylsilylmethyl)cyclopentan-1-one.
What is the SMILES notation for cis-(2R,3R)-2-(methoxymethyl)-3-(methoxy-phenylsulfanyl-trimethylsilylmethyl)cyclopentan-1-one?
The canonical SMILES for cis-(2R,3R)-2-(methoxymethyl)-3-(methoxy-phenylsulfanyl-trimethylsilylmethyl)cyclopentan-1-one is COC[C@@H]1C(=O)CCC1C(OC)(Sc1ccccc1)[Si](C)(C)C.
What is the InChIKey of cis-(2R,3R)-2-(methoxymethyl)-3-(methoxy-phenylsulfanyl-trimethylsilylmethyl)cyclopentan-1-one?
The InChIKey is DNTAIIPGGHXAIH-HJOIGYKYSA-N. The full InChI is InChI=1S/C18H28O3SSi/c1-20-13-15-16(11-12-17(15)19)18(21-2,23(3,4)5)22-14-9-7-6-8-10-14/h6-10,15-16H,11-13H2,1-5H3/t15-,16?,18?/m0/s1.
What are the key properties of cis-(2R,3R)-2-(methoxymethyl)-3-(methoxy-phenylsulfanyl-trimethylsilylmethyl)cyclopentan-1-one?
cis-(2R,3R)-2-(methoxymethyl)-3-(methoxy-phenylsulfanyl-trimethylsilylmethyl)cyclopentan-1-one has a molecular weight of 352.57 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2R,3R)-2-(methoxymethyl)-3-(methoxy-phenylsulfanyl-trimethylsilylmethyl)cyclopentan-1-one is sourced from PubChem (CID 134936801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).