4-[[(4R)-2-hydroxy-4-[5-(4-methoxy-3-propoxyphenyl)-3-pyridinyl]-1-oxa-2-boranuidacyclopent-2-yl]oxy]-2-methylpentan-2-ol

About 4-[[(4R)-2-hydroxy-4-[5-(4-methoxy-3-propoxyphenyl)-3-pyridinyl]-1-oxa-2-boranuidacyclopent-2-yl]oxy]-2-methylpentan-2-ol

4-[[(4R)-2-hydroxy-4-[5-(4-methoxy-3-propoxyphenyl)-3-pyridinyl]-1-oxa-2-boranuidacyclopent-2-yl]oxy]-2-methylpentan-2-ol (PubChem CID 153474619) has the molecular formula C24H35BNO6- and a molecular weight of 444.36 g/mol. Its IUPAC name is 4-[[(4R)-2-hydroxy-4-[5-(4-methoxy-3-propoxyphenyl)-3-pyridinyl]-1-oxa-2-boranuidacyclopent-2-yl]oxy]-2-methylpentan-2-ol.

Molecular Properties

Compound Name	4-[[(4R)-2-hydroxy-4-[5-(4-methoxy-3-propoxyphenyl)-3-pyridinyl]-1-oxa-2-boranuidacyclopent-2-yl]oxy]-2-methylpentan-2-ol
PubChem CID	153474619
Molecular Formula	C24H35BNO6-
Molecular Weight	444.36 g/mol
Exact Mass	444.26
IUPAC Name	4-[[(4R)-2-hydroxy-4-[5-(4-methoxy-3-propoxyphenyl)-3-pyridinyl]-1-oxa-2-boranuidacyclopent-2-yl]oxy]-2-methylpentan-2-ol
SMILES	CCCOc1cc(-c2cncc([C@@H]3CO[B-](O)(OC(C)CC(C)(C)O)C3)c2)ccc1OC
InChI	InChI=1S/C24H35BNO6/c1-6-9-30-23-11-18(7-8-22(23)29-5)19-10-20(15-26-14-19)21-13-25(28,31-16-21)32-17(2)12-24(3,4)27/h7-8,10-11,14-15,17,21,27-28H,6,9,12-13,16H2,1-5H3/q-1/t17?,21-,25?/m0/s1
InChIKey	TYIBAHZOYFNKBN-TUHXZXAOSA-N
XLogP	4.16
TPSA	90.27 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	10
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.36
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[[(4R)-2-hydroxy-4-[5-(4-methoxy-3-propoxyphenyl)-3-pyridinyl]-1-oxa-2-boranuidacyclopent-2-yl]oxy]-2-methylpentan-2-ol?

The IUPAC name of 4-[[(4R)-2-hydroxy-4-[5-(4-methoxy-3-propoxyphenyl)-3-pyridinyl]-1-oxa-2-boranuidacyclopent-2-yl]oxy]-2-methylpentan-2-ol (CID 153474619) is 4-[[(4R)-2-hydroxy-4-[5-(4-methoxy-3-propoxyphenyl)-3-pyridinyl]-1-oxa-2-boranuidacyclopent-2-yl]oxy]-2-methylpentan-2-ol.

What is the SMILES notation for 4-[[(4R)-2-hydroxy-4-[5-(4-methoxy-3-propoxyphenyl)-3-pyridinyl]-1-oxa-2-boranuidacyclopent-2-yl]oxy]-2-methylpentan-2-ol?

The canonical SMILES for 4-[[(4R)-2-hydroxy-4-[5-(4-methoxy-3-propoxyphenyl)-3-pyridinyl]-1-oxa-2-boranuidacyclopent-2-yl]oxy]-2-methylpentan-2-ol is CCCOc1cc(-c2cncc([C@@H]3CO[B-](O)(OC(C)CC(C)(C)O)C3)c2)ccc1OC.

What is the InChIKey of 4-[[(4R)-2-hydroxy-4-[5-(4-methoxy-3-propoxyphenyl)-3-pyridinyl]-1-oxa-2-boranuidacyclopent-2-yl]oxy]-2-methylpentan-2-ol?

The InChIKey is TYIBAHZOYFNKBN-TUHXZXAOSA-N. The full InChI is InChI=1S/C24H35BNO6/c1-6-9-30-23-11-18(7-8-22(23)29-5)19-10-20(15-26-14-19)21-13-25(28,31-16-21)32-17(2)12-24(3,4)27/h7-8,10-11,14-15,17,21,27-28H,6,9,12-13,16H2,1-5H3/q-1/t17?,21-,25?/m0/s1.

What are the key properties of 4-[[(4R)-2-hydroxy-4-[5-(4-methoxy-3-propoxyphenyl)-3-pyridinyl]-1-oxa-2-boranuidacyclopent-2-yl]oxy]-2-methylpentan-2-ol?

4-[[(4R)-2-hydroxy-4-[5-(4-methoxy-3-propoxyphenyl)-3-pyridinyl]-1-oxa-2-boranuidacyclopent-2-yl]oxy]-2-methylpentan-2-ol has a molecular weight of 444.36 g/mol, XLogP of 4.16, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(4R)-2-hydroxy-4-[5-(4-methoxy-3-propoxyphenyl)-3-pyridinyl]-1-oxa-2-boranuidacyclopent-2-yl]oxy]-2-methylpentan-2-ol is sourced from PubChem (CID 153474619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).