(3S,4R)-4-[(2S,3S,4S)-5-[(4-methoxyphenyl)methoxy]-4-methyl-3-trimethylsilyloxypentan-2-yl]-3-methyloxetan-2-one

C21H34O5Si — CID 16725138

IUPAC(3S,4R)-4-[(2S,3S,4S)-5-[(4-methoxyphenyl)methoxy]-4-methyl-3-trimethylsilyloxypentan-2-yl]-3-methyloxetan-2-one
SMILESCOc1ccc(COC[C@H](C)[C@H](O[Si](C)(C)C)[C@@H](C)[C@H]2OC(=O)[C@H]2C)cc1
InChIInChI=1S/C21H34O5Si/c1-14(12-24-13-17-8-10-18(23-4)11-9-17)19(26-27(5,6)7)15(2)20-16(3)21(22)25-20/h8-11,14-16,19-20H,12-13H2,1-7H3/t14-,15+,16-,19-,20+/m0/s1
InChIKeyFNZUOUVKWQCOFM-STNJDDFNSA-N
MW394.58 g/mol
LogP4.27
Rot. Bonds10

About (3S,4R)-4-[(2S,3S,4S)-5-[(4-methoxyphenyl)methoxy]-4-methyl-3-trimethylsilyloxypentan-2-yl]-3-methyloxetan-2-one

(3S,4R)-4-[(2S,3S,4S)-5-[(4-methoxyphenyl)methoxy]-4-methyl-3-trimethylsilyloxypentan-2-yl]-3-methyloxetan-2-one (PubChem CID 16725138) has the molecular formula C21H34O5Si and a molecular weight of 394.58 g/mol. Its IUPAC name is (3S,4R)-4-[(2S,3S,4S)-5-[(4-methoxyphenyl)methoxy]-4-methyl-3-trimethylsilyloxypentan-2-yl]-3-methyloxetan-2-one.

Molecular Properties

Compound Name(3S,4R)-4-[(2S,3S,4S)-5-[(4-methoxyphenyl)methoxy]-4-methyl-3-trimethylsilyloxypentan-2-yl]-3-methyloxetan-2-one
PubChem CID16725138
Molecular FormulaC21H34O5Si
Molecular Weight394.58 g/mol
Exact Mass394.22
IUPAC Name(3S,4R)-4-[(2S,3S,4S)-5-[(4-methoxyphenyl)methoxy]-4-methyl-3-trimethylsilyloxypentan-2-yl]-3-methyloxetan-2-one
SMILESCOc1ccc(COC[C@H](C)[C@H](O[Si](C)(C)C)[C@@H](C)[C@H]2OC(=O)[C@H]2C)cc1
InChIInChI=1S/C21H34O5Si/c1-14(12-24-13-17-8-10-18(23-4)11-9-17)19(26-27(5,6)7)15(2)20-16(3)21(22)25-20/h8-11,14-16,19-20H,12-13H2,1-7H3/t14-,15+,16-,19-,20+/m0/s1
InChIKeyFNZUOUVKWQCOFM-STNJDDFNSA-N
XLogP4.27
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.58
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[(2S,3S,4S)-5-[(4-methoxyphenyl)methoxy]-4-methyl-3-trimethylsilyloxypentan-2-yl]-3-methyloxetan-2-one?
The IUPAC name of (3S,4R)-4-[(2S,3S,4S)-5-[(4-methoxyphenyl)methoxy]-4-methyl-3-trimethylsilyloxypentan-2-yl]-3-methyloxetan-2-one (CID 16725138) is (3S,4R)-4-[(2S,3S,4S)-5-[(4-methoxyphenyl)methoxy]-4-methyl-3-trimethylsilyloxypentan-2-yl]-3-methyloxetan-2-one.
What is the SMILES notation for (3S,4R)-4-[(2S,3S,4S)-5-[(4-methoxyphenyl)methoxy]-4-methyl-3-trimethylsilyloxypentan-2-yl]-3-methyloxetan-2-one?
The canonical SMILES for (3S,4R)-4-[(2S,3S,4S)-5-[(4-methoxyphenyl)methoxy]-4-methyl-3-trimethylsilyloxypentan-2-yl]-3-methyloxetan-2-one is COc1ccc(COC[C@H](C)[C@H](O[Si](C)(C)C)[C@@H](C)[C@H]2OC(=O)[C@H]2C)cc1.
What is the InChIKey of (3S,4R)-4-[(2S,3S,4S)-5-[(4-methoxyphenyl)methoxy]-4-methyl-3-trimethylsilyloxypentan-2-yl]-3-methyloxetan-2-one?
The InChIKey is FNZUOUVKWQCOFM-STNJDDFNSA-N. The full InChI is InChI=1S/C21H34O5Si/c1-14(12-24-13-17-8-10-18(23-4)11-9-17)19(26-27(5,6)7)15(2)20-16(3)21(22)25-20/h8-11,14-16,19-20H,12-13H2,1-7H3/t14-,15+,16-,19-,20+/m0/s1.
What are the key properties of (3S,4R)-4-[(2S,3S,4S)-5-[(4-methoxyphenyl)methoxy]-4-methyl-3-trimethylsilyloxypentan-2-yl]-3-methyloxetan-2-one?
(3S,4R)-4-[(2S,3S,4S)-5-[(4-methoxyphenyl)methoxy]-4-methyl-3-trimethylsilyloxypentan-2-yl]-3-methyloxetan-2-one has a molecular weight of 394.58 g/mol, XLogP of 4.27, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[(2S,3S,4S)-5-[(4-methoxyphenyl)methoxy]-4-methyl-3-trimethylsilyloxypentan-2-yl]-3-methyloxetan-2-one is sourced from PubChem (CID 16725138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).