(3S,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydroxy-1-[(4-methoxyphenyl)methyl]piperidin-2-one

C26H47NO6Si2 — CID 101386006

IUPAC(3S,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydroxy-1-[(4-methoxyphenyl)methyl]piperidin-2-one
SMILESCOc1ccc(CN2C(=O)[C@@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2CO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C26H47NO6Si2/c1-25(2,3)34(8,9)32-17-20-23(33-35(10,11)26(4,5)6)21(28)22(29)24(30)27(20)16-18-12-14-19(31-7)15-13-18/h12-15,20-23,28-29H,16-17H2,1-11H3/t20-,21+,22-,23+/m0/s1
InChIKeyJQQDAAONMFTHBY-GSPCLOLRSA-N
MW525.84 g/mol
LogP4.54
Rot. Bonds8

About (3S,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydroxy-1-[(4-methoxyphenyl)methyl]piperidin-2-one

(3S,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydroxy-1-[(4-methoxyphenyl)methyl]piperidin-2-one (PubChem CID 101386006) has the molecular formula C26H47NO6Si2 and a molecular weight of 525.84 g/mol. Its IUPAC name is (3S,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydroxy-1-[(4-methoxyphenyl)methyl]piperidin-2-one.

Molecular Properties

Compound Name(3S,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydroxy-1-[(4-methoxyphenyl)methyl]piperidin-2-one
PubChem CID101386006
Molecular FormulaC26H47NO6Si2
Molecular Weight525.84 g/mol
Exact Mass525.29
IUPAC Name(3S,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydroxy-1-[(4-methoxyphenyl)methyl]piperidin-2-one
SMILESCOc1ccc(CN2C(=O)[C@@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2CO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C26H47NO6Si2/c1-25(2,3)34(8,9)32-17-20-23(33-35(10,11)26(4,5)6)21(28)22(29)24(30)27(20)16-18-12-14-19(31-7)15-13-18/h12-15,20-23,28-29H,16-17H2,1-11H3/t20-,21+,22-,23+/m0/s1
InChIKeyJQQDAAONMFTHBY-GSPCLOLRSA-N
XLogP4.54
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.84
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (3S,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydroxy-1-[(4-methoxyphenyl)methyl]piperidin-2-one?
The IUPAC name of (3S,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydroxy-1-[(4-methoxyphenyl)methyl]piperidin-2-one (CID 101386006) is (3S,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydroxy-1-[(4-methoxyphenyl)methyl]piperidin-2-one.
What is the SMILES notation for (3S,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydroxy-1-[(4-methoxyphenyl)methyl]piperidin-2-one?
The canonical SMILES for (3S,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydroxy-1-[(4-methoxyphenyl)methyl]piperidin-2-one is COc1ccc(CN2C(=O)[C@@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2CO[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of (3S,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydroxy-1-[(4-methoxyphenyl)methyl]piperidin-2-one?
The InChIKey is JQQDAAONMFTHBY-GSPCLOLRSA-N. The full InChI is InChI=1S/C26H47NO6Si2/c1-25(2,3)34(8,9)32-17-20-23(33-35(10,11)26(4,5)6)21(28)22(29)24(30)27(20)16-18-12-14-19(31-7)15-13-18/h12-15,20-23,28-29H,16-17H2,1-11H3/t20-,21+,22-,23+/m0/s1.
What are the key properties of (3S,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydroxy-1-[(4-methoxyphenyl)methyl]piperidin-2-one?
(3S,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydroxy-1-[(4-methoxyphenyl)methyl]piperidin-2-one has a molecular weight of 525.84 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydroxy-1-[(4-methoxyphenyl)methyl]piperidin-2-one is sourced from PubChem (CID 101386006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).