[2-butoxy-6-[(3-methyloxetan-3-yl)methoxy]-5-(4-methylsulfonylphenyl)-3-pyridinyl]methanol

C22H29NO6S — CID 164620353

IUPAC[2-butoxy-6-[(3-methyloxetan-3-yl)methoxy]-5-(4-methylsulfonylphenyl)-3-pyridinyl]methanol
SMILESCCCCOc1nc(OCC2(C)COC2)c(-c2ccc(S(C)(=O)=O)cc2)cc1CO
InChIInChI=1S/C22H29NO6S/c1-4-5-10-28-20-17(12-24)11-19(16-6-8-18(9-7-16)30(3,25)26)21(23-20)29-15-22(2)13-27-14-22/h6-9,11,24H,4-5,10,12-15H2,1-3H3
InChIKeyGEWHIXBKRQGZNW-UHFFFAOYSA-N
MW435.54 g/mol
LogP3.24
Rot. Bonds10

About [2-butoxy-6-[(3-methyloxetan-3-yl)methoxy]-5-(4-methylsulfonylphenyl)-3-pyridinyl]methanol

[2-butoxy-6-[(3-methyloxetan-3-yl)methoxy]-5-(4-methylsulfonylphenyl)-3-pyridinyl]methanol (PubChem CID 164620353) has the molecular formula C22H29NO6S and a molecular weight of 435.54 g/mol. Its IUPAC name is [2-butoxy-6-[(3-methyloxetan-3-yl)methoxy]-5-(4-methylsulfonylphenyl)-3-pyridinyl]methanol.

Molecular Properties

Compound Name[2-butoxy-6-[(3-methyloxetan-3-yl)methoxy]-5-(4-methylsulfonylphenyl)-3-pyridinyl]methanol
PubChem CID164620353
Molecular FormulaC22H29NO6S
Molecular Weight435.54 g/mol
Exact Mass435.17
IUPAC Name[2-butoxy-6-[(3-methyloxetan-3-yl)methoxy]-5-(4-methylsulfonylphenyl)-3-pyridinyl]methanol
SMILESCCCCOc1nc(OCC2(C)COC2)c(-c2ccc(S(C)(=O)=O)cc2)cc1CO
InChIInChI=1S/C22H29NO6S/c1-4-5-10-28-20-17(12-24)11-19(16-6-8-18(9-7-16)30(3,25)26)21(23-20)29-15-22(2)13-27-14-22/h6-9,11,24H,4-5,10,12-15H2,1-3H3
InChIKeyGEWHIXBKRQGZNW-UHFFFAOYSA-N
XLogP3.24
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.54
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-butoxy-6-[(3-methyloxetan-3-yl)methoxy]-5-(4-methylsulfonylphenyl)-3-pyridinyl]methanol?
The IUPAC name of [2-butoxy-6-[(3-methyloxetan-3-yl)methoxy]-5-(4-methylsulfonylphenyl)-3-pyridinyl]methanol (CID 164620353) is [2-butoxy-6-[(3-methyloxetan-3-yl)methoxy]-5-(4-methylsulfonylphenyl)-3-pyridinyl]methanol.
What is the SMILES notation for [2-butoxy-6-[(3-methyloxetan-3-yl)methoxy]-5-(4-methylsulfonylphenyl)-3-pyridinyl]methanol?
The canonical SMILES for [2-butoxy-6-[(3-methyloxetan-3-yl)methoxy]-5-(4-methylsulfonylphenyl)-3-pyridinyl]methanol is CCCCOc1nc(OCC2(C)COC2)c(-c2ccc(S(C)(=O)=O)cc2)cc1CO.
What is the InChIKey of [2-butoxy-6-[(3-methyloxetan-3-yl)methoxy]-5-(4-methylsulfonylphenyl)-3-pyridinyl]methanol?
The InChIKey is GEWHIXBKRQGZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO6S/c1-4-5-10-28-20-17(12-24)11-19(16-6-8-18(9-7-16)30(3,25)26)21(23-20)29-15-22(2)13-27-14-22/h6-9,11,24H,4-5,10,12-15H2,1-3H3.
What are the key properties of [2-butoxy-6-[(3-methyloxetan-3-yl)methoxy]-5-(4-methylsulfonylphenyl)-3-pyridinyl]methanol?
[2-butoxy-6-[(3-methyloxetan-3-yl)methoxy]-5-(4-methylsulfonylphenyl)-3-pyridinyl]methanol has a molecular weight of 435.54 g/mol, XLogP of 3.24, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-butoxy-6-[(3-methyloxetan-3-yl)methoxy]-5-(4-methylsulfonylphenyl)-3-pyridinyl]methanol is sourced from PubChem (CID 164620353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).