3-[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(6-methylsulfanyl-3-pyridinyl)boranyl]oxy-2,3-dimethylbutan-2-ol

C18H32BNO4S — CID 90671193

IUPAC3-[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(6-methylsulfanyl-3-pyridinyl)boranyl]oxy-2,3-dimethylbutan-2-ol
SMILESCSc1ccc(B(OC(C)(C)C(C)(C)O)OC(C)(C)C(C)(C)O)cn1
InChIInChI=1S/C18H32BNO4S/c1-15(2,21)17(5,6)23-19(24-18(7,8)16(3,4)22)13-10-11-14(25-9)20-12-13/h10-12,21-22H,1-9H3
InChIKeyRUBSVRGLHVFUGQ-UHFFFAOYSA-N
MW369.34 g/mol
LogP2.63
Rot. Bonds8

About 3-[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(6-methylsulfanyl-3-pyridinyl)boranyl]oxy-2,3-dimethylbutan-2-ol

3-[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(6-methylsulfanyl-3-pyridinyl)boranyl]oxy-2,3-dimethylbutan-2-ol (PubChem CID 90671193) has the molecular formula C18H32BNO4S and a molecular weight of 369.34 g/mol. Its IUPAC name is 3-[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(6-methylsulfanyl-3-pyridinyl)boranyl]oxy-2,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name3-[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(6-methylsulfanyl-3-pyridinyl)boranyl]oxy-2,3-dimethylbutan-2-ol
PubChem CID90671193
Molecular FormulaC18H32BNO4S
Molecular Weight369.34 g/mol
Exact Mass369.21
IUPAC Name3-[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(6-methylsulfanyl-3-pyridinyl)boranyl]oxy-2,3-dimethylbutan-2-ol
SMILESCSc1ccc(B(OC(C)(C)C(C)(C)O)OC(C)(C)C(C)(C)O)cn1
InChIInChI=1S/C18H32BNO4S/c1-15(2,21)17(5,6)23-19(24-18(7,8)16(3,4)22)13-10-11-14(25-9)20-12-13/h10-12,21-22H,1-9H3
InChIKeyRUBSVRGLHVFUGQ-UHFFFAOYSA-N
XLogP2.63
TPSA71.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(6-methylsulfanyl-3-pyridinyl)boranyl]oxy-2,3-dimethylbutan-2-ol with MolForge

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Related Compounds

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CID 16427117
CID 16427117
CID 44755187
CID 44755187
CID 44755191
CID 44755191
CID 53216335
CID 53216335
CID 53398530
CID 53398530
CID 57416504
CID 57416504
CID 90671033
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CID 90671035
CID 90671035

Frequently Asked Questions

What is the IUPAC name of 3-[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(6-methylsulfanyl-3-pyridinyl)boranyl]oxy-2,3-dimethylbutan-2-ol?
The IUPAC name of 3-[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(6-methylsulfanyl-3-pyridinyl)boranyl]oxy-2,3-dimethylbutan-2-ol (CID 90671193) is 3-[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(6-methylsulfanyl-3-pyridinyl)boranyl]oxy-2,3-dimethylbutan-2-ol.
What is the SMILES notation for 3-[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(6-methylsulfanyl-3-pyridinyl)boranyl]oxy-2,3-dimethylbutan-2-ol?
The canonical SMILES for 3-[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(6-methylsulfanyl-3-pyridinyl)boranyl]oxy-2,3-dimethylbutan-2-ol is CSc1ccc(B(OC(C)(C)C(C)(C)O)OC(C)(C)C(C)(C)O)cn1.
What is the InChIKey of 3-[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(6-methylsulfanyl-3-pyridinyl)boranyl]oxy-2,3-dimethylbutan-2-ol?
The InChIKey is RUBSVRGLHVFUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32BNO4S/c1-15(2,21)17(5,6)23-19(24-18(7,8)16(3,4)22)13-10-11-14(25-9)20-12-13/h10-12,21-22H,1-9H3.
What are the key properties of 3-[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(6-methylsulfanyl-3-pyridinyl)boranyl]oxy-2,3-dimethylbutan-2-ol?
3-[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(6-methylsulfanyl-3-pyridinyl)boranyl]oxy-2,3-dimethylbutan-2-ol has a molecular weight of 369.34 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(6-methylsulfanyl-3-pyridinyl)boranyl]oxy-2,3-dimethylbutan-2-ol is sourced from PubChem (CID 90671193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).