2-[[(3R)-4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]-6-hydroxybenzaldehyde;2-hydroxy-6-[[(3R)-4-[2-(hydroxymethyl)pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde

C44H54N4O10S2Si — CID 160588259

IUPAC2-[[(3R)-4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]-6-hydroxybenzaldehyde;2-hydroxy-6-[[(3R)-4-[2-(hydroxymethyl)pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde
SMILESCC(C)(C)[Si](C)(C)OCc1ncccc1C(=O)N1CCSC[C@H]1COc1cccc(O)c1C=O.O=Cc1c(O)cccc1OC[C@@H]1CSCCN1C(=O)c1cccnc1CO
InChIInChI=1S/C25H34N2O5SSi.C19H20N2O5S/c1-25(2,3)34(4,5)32-16-21-19(8-7-11-26-21)24(30)27-12-13-33-17-18(27)15-31-23-10-6-9-22(29)20(23)14-28;22-9-15-17(24)4-1-5-18(15)26-11-13-12-27-8-7-21(13)19(25)14-3-2-6-20-16(14)10-23/h6-11,14,18,29H,12-13,15-17H2,1-5H3;1-6,9,13,23-24H,7-8,10-12H2/t18-;13-/m11/s1
InChIKeyRCRDHLRNTOZACA-ZJZTULSYSA-N
MW891.15 g/mol
LogP6.49
Rot. Bonds14

About 2-[[(3R)-4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]-6-hydroxybenzaldehyde;2-hydroxy-6-[[(3R)-4-[2-(hydroxymethyl)pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde

2-[[(3R)-4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]-6-hydroxybenzaldehyde;2-hydroxy-6-[[(3R)-4-[2-(hydroxymethyl)pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde (PubChem CID 160588259) has the molecular formula C44H54N4O10S2Si and a molecular weight of 891.15 g/mol. Its IUPAC name is 2-[[(3R)-4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]-6-hydroxybenzaldehyde;2-hydroxy-6-[[(3R)-4-[2-(hydroxymethyl)pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde.

Molecular Properties

Compound Name2-[[(3R)-4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]-6-hydroxybenzaldehyde;2-hydroxy-6-[[(3R)-4-[2-(hydroxymethyl)pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde
PubChem CID160588259
Molecular FormulaC44H54N4O10S2Si
Molecular Weight891.15 g/mol
Exact Mass890.31
IUPAC Name2-[[(3R)-4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]-6-hydroxybenzaldehyde;2-hydroxy-6-[[(3R)-4-[2-(hydroxymethyl)pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde
SMILESCC(C)(C)[Si](C)(C)OCc1ncccc1C(=O)N1CCSC[C@H]1COc1cccc(O)c1C=O.O=Cc1c(O)cccc1OC[C@@H]1CSCCN1C(=O)c1cccnc1CO
InChIInChI=1S/C25H34N2O5SSi.C19H20N2O5S/c1-25(2,3)34(4,5)32-16-21-19(8-7-11-26-21)24(30)27-12-13-33-17-18(27)15-31-23-10-6-9-22(29)20(23)14-28;22-9-15-17(24)4-1-5-18(15)26-11-13-12-27-8-7-21(13)19(25)14-3-2-6-20-16(14)10-23/h6-11,14,18,29H,12-13,15-17H2,1-5H3;1-6,9,13,23-24H,7-8,10-12H2/t18-;13-/m11/s1
InChIKeyRCRDHLRNTOZACA-ZJZTULSYSA-N
XLogP6.49
TPSA188.92 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500891.15
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[[(3R)-4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]-6-hydroxybenzaldehyde;2-hydroxy-6-[[(3R)-4-[2-(hydroxymethyl)pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]-6-hydroxybenzaldehyde;2-hydroxy-6-[[(3R)-4-[2-(hydroxymethyl)pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde?
The IUPAC name of 2-[[(3R)-4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]-6-hydroxybenzaldehyde;2-hydroxy-6-[[(3R)-4-[2-(hydroxymethyl)pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde (CID 160588259) is 2-[[(3R)-4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]-6-hydroxybenzaldehyde;2-hydroxy-6-[[(3R)-4-[2-(hydroxymethyl)pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde.
What is the SMILES notation for 2-[[(3R)-4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]-6-hydroxybenzaldehyde;2-hydroxy-6-[[(3R)-4-[2-(hydroxymethyl)pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde?
The canonical SMILES for 2-[[(3R)-4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]-6-hydroxybenzaldehyde;2-hydroxy-6-[[(3R)-4-[2-(hydroxymethyl)pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde is CC(C)(C)[Si](C)(C)OCc1ncccc1C(=O)N1CCSC[C@H]1COc1cccc(O)c1C=O.O=Cc1c(O)cccc1OC[C@@H]1CSCCN1C(=O)c1cccnc1CO.
What is the InChIKey of 2-[[(3R)-4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]-6-hydroxybenzaldehyde;2-hydroxy-6-[[(3R)-4-[2-(hydroxymethyl)pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde?
The InChIKey is RCRDHLRNTOZACA-ZJZTULSYSA-N. The full InChI is InChI=1S/C25H34N2O5SSi.C19H20N2O5S/c1-25(2,3)34(4,5)32-16-21-19(8-7-11-26-21)24(30)27-12-13-33-17-18(27)15-31-23-10-6-9-22(29)20(23)14-28;22-9-15-17(24)4-1-5-18(15)26-11-13-12-27-8-7-21(13)19(25)14-3-2-6-20-16(14)10-23/h6-11,14,18,29H,12-13,15-17H2,1-5H3;1-6,9,13,23-24H,7-8,10-12H2/t18-;13-/m11/s1.
What are the key properties of 2-[[(3R)-4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]-6-hydroxybenzaldehyde;2-hydroxy-6-[[(3R)-4-[2-(hydroxymethyl)pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde?
2-[[(3R)-4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]-6-hydroxybenzaldehyde;2-hydroxy-6-[[(3R)-4-[2-(hydroxymethyl)pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde has a molecular weight of 891.15 g/mol, XLogP of 6.49, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]-6-hydroxybenzaldehyde;2-hydroxy-6-[[(3R)-4-[2-(hydroxymethyl)pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde is sourced from PubChem (CID 160588259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).