8-[(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-methylpiperidin-4-yl]-2-(2-chlorophenyl)-5,7-dihydroxychromen-4-one

C27H34ClNO5Si — CID 153449250

IUPAC8-[(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-methylpiperidin-4-yl]-2-(2-chlorophenyl)-5,7-dihydroxychromen-4-one
SMILESCN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C27H34ClNO5Si/c1-27(2,3)35(5,6)34-23-15-29(4)12-11-17(23)24-19(30)13-20(31)25-21(32)14-22(33-26(24)25)16-9-7-8-10-18(16)28/h7-10,13-14,17,23,30-31H,11-12,15H2,1-6H3/t17-,23+/m0/s1
InChIKeyOJOSSBYLSGNKFS-GAJHUEQPSA-N
MW516.11 g/mol
LogP6.33
Rot. Bonds4

About 8-[(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-methylpiperidin-4-yl]-2-(2-chlorophenyl)-5,7-dihydroxychromen-4-one

8-[(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-methylpiperidin-4-yl]-2-(2-chlorophenyl)-5,7-dihydroxychromen-4-one (PubChem CID 153449250) has the molecular formula C27H34ClNO5Si and a molecular weight of 516.11 g/mol. Its IUPAC name is 8-[(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-methylpiperidin-4-yl]-2-(2-chlorophenyl)-5,7-dihydroxychromen-4-one.

Molecular Properties

Compound Name8-[(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-methylpiperidin-4-yl]-2-(2-chlorophenyl)-5,7-dihydroxychromen-4-one
PubChem CID153449250
Molecular FormulaC27H34ClNO5Si
Molecular Weight516.11 g/mol
Exact Mass515.19
IUPAC Name8-[(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-methylpiperidin-4-yl]-2-(2-chlorophenyl)-5,7-dihydroxychromen-4-one
SMILESCN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C27H34ClNO5Si/c1-27(2,3)35(5,6)34-23-15-29(4)12-11-17(23)24-19(30)13-20(31)25-21(32)14-22(33-26(24)25)16-9-7-8-10-18(16)28/h7-10,13-14,17,23,30-31H,11-12,15H2,1-6H3/t17-,23+/m0/s1
InChIKeyOJOSSBYLSGNKFS-GAJHUEQPSA-N
XLogP6.33
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.11
LogP ≤ 56.33
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 8-[(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-methylpiperidin-4-yl]-2-(2-chlorophenyl)-5,7-dihydroxychromen-4-one?
The IUPAC name of 8-[(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-methylpiperidin-4-yl]-2-(2-chlorophenyl)-5,7-dihydroxychromen-4-one (CID 153449250) is 8-[(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-methylpiperidin-4-yl]-2-(2-chlorophenyl)-5,7-dihydroxychromen-4-one.
What is the SMILES notation for 8-[(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-methylpiperidin-4-yl]-2-(2-chlorophenyl)-5,7-dihydroxychromen-4-one?
The canonical SMILES for 8-[(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-methylpiperidin-4-yl]-2-(2-chlorophenyl)-5,7-dihydroxychromen-4-one is CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of 8-[(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-methylpiperidin-4-yl]-2-(2-chlorophenyl)-5,7-dihydroxychromen-4-one?
The InChIKey is OJOSSBYLSGNKFS-GAJHUEQPSA-N. The full InChI is InChI=1S/C27H34ClNO5Si/c1-27(2,3)35(5,6)34-23-15-29(4)12-11-17(23)24-19(30)13-20(31)25-21(32)14-22(33-26(24)25)16-9-7-8-10-18(16)28/h7-10,13-14,17,23,30-31H,11-12,15H2,1-6H3/t17-,23+/m0/s1.
What are the key properties of 8-[(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-methylpiperidin-4-yl]-2-(2-chlorophenyl)-5,7-dihydroxychromen-4-one?
8-[(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-methylpiperidin-4-yl]-2-(2-chlorophenyl)-5,7-dihydroxychromen-4-one has a molecular weight of 516.11 g/mol, XLogP of 6.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-methylpiperidin-4-yl]-2-(2-chlorophenyl)-5,7-dihydroxychromen-4-one is sourced from PubChem (CID 153449250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).