2-hydroxy-1-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(2-methoxy-2-methylpropyl)sulfanyloxyphenyl]-3-methylpyrrolidin-1-yl]ethanone

C21H33NO6S — CID 163473251

IUPAC2-hydroxy-1-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(2-methoxy-2-methylpropyl)sulfanyloxyphenyl]-3-methylpyrrolidin-1-yl]ethanone
SMILESCOc1ccc([C@@H]2CN(C(=O)CO)C[C@@]2(C)[C@@H](C)O)cc1OSCC(C)(C)OC
InChIInChI=1S/C21H33NO6S/c1-14(24)21(4)12-22(19(25)11-23)10-16(21)15-7-8-17(26-5)18(9-15)28-29-13-20(2,3)27-6/h7-9,14,16,23-24H,10-13H2,1-6H3/t14-,16+,21+/m1/s1
InChIKeyBYIBUPIVHGGSNM-ZJTDPSCFSA-N
MW427.56 g/mol
LogP2.45
Rot. Bonds9

About 2-hydroxy-1-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(2-methoxy-2-methylpropyl)sulfanyloxyphenyl]-3-methylpyrrolidin-1-yl]ethanone

2-hydroxy-1-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(2-methoxy-2-methylpropyl)sulfanyloxyphenyl]-3-methylpyrrolidin-1-yl]ethanone (PubChem CID 163473251) has the molecular formula C21H33NO6S and a molecular weight of 427.56 g/mol. Its IUPAC name is 2-hydroxy-1-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(2-methoxy-2-methylpropyl)sulfanyloxyphenyl]-3-methylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-hydroxy-1-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(2-methoxy-2-methylpropyl)sulfanyloxyphenyl]-3-methylpyrrolidin-1-yl]ethanone
PubChem CID163473251
Molecular FormulaC21H33NO6S
Molecular Weight427.56 g/mol
Exact Mass427.20
IUPAC Name2-hydroxy-1-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(2-methoxy-2-methylpropyl)sulfanyloxyphenyl]-3-methylpyrrolidin-1-yl]ethanone
SMILESCOc1ccc([C@@H]2CN(C(=O)CO)C[C@@]2(C)[C@@H](C)O)cc1OSCC(C)(C)OC
InChIInChI=1S/C21H33NO6S/c1-14(24)21(4)12-22(19(25)11-23)10-16(21)15-7-8-17(26-5)18(9-15)28-29-13-20(2,3)27-6/h7-9,14,16,23-24H,10-13H2,1-6H3/t14-,16+,21+/m1/s1
InChIKeyBYIBUPIVHGGSNM-ZJTDPSCFSA-N
XLogP2.45
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.56
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[3-(4-tert-butylcyclohexyl)oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-hydroxyethanone
CID 69415203
1-[(3S,4S)-4-[3-(2-cyclopropylethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-hydroxyethanone
CID 59902284
1-[4-[3-(2-cyclopropylethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-hydroxyethanone
CID 22246649
2-hydroxy-1-[3-(1-hydroxyethyl)-4-[4-methoxy-3-[4-(trifluoromethyl)cyclohexyl]oxyphenyl]-3-methylpyrrolidin-1-yl]ethanone
CID 22246547
1-[4-[3-(6-bicyclo[3.1.0]hexanylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-hydroxyethanone
CID 22246544
1-[(3R)-4-[3-[(3-ethyloxetan-3-yl)methoxy]-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-hydroxyethanone
CID 174453115
2-hydroxy-1-[3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[(1-phenylcyclopentyl)methoxy]phenyl]-3-methylpyrrolidin-1-yl]ethanone
CID 69415814
2-amino-1-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]ethanone
CID 22246627
methyl (4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-methylpyrrolidine-1-carboxylate
CID 58622985
S-[2-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-(3-hydroxy-4-methoxyphenyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl] ethanethioate
CID 10193828
3-amino-1-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]propan-1-one
CID 22246448
methyl 2-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-methylpyrrolidin-1-yl]-2-oxoacetate
CID 10249990

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(2-methoxy-2-methylpropyl)sulfanyloxyphenyl]-3-methylpyrrolidin-1-yl]ethanone?
The IUPAC name of 2-hydroxy-1-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(2-methoxy-2-methylpropyl)sulfanyloxyphenyl]-3-methylpyrrolidin-1-yl]ethanone (CID 163473251) is 2-hydroxy-1-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(2-methoxy-2-methylpropyl)sulfanyloxyphenyl]-3-methylpyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-hydroxy-1-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(2-methoxy-2-methylpropyl)sulfanyloxyphenyl]-3-methylpyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-hydroxy-1-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(2-methoxy-2-methylpropyl)sulfanyloxyphenyl]-3-methylpyrrolidin-1-yl]ethanone is COc1ccc([C@@H]2CN(C(=O)CO)C[C@@]2(C)[C@@H](C)O)cc1OSCC(C)(C)OC.
What is the InChIKey of 2-hydroxy-1-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(2-methoxy-2-methylpropyl)sulfanyloxyphenyl]-3-methylpyrrolidin-1-yl]ethanone?
The InChIKey is BYIBUPIVHGGSNM-ZJTDPSCFSA-N. The full InChI is InChI=1S/C21H33NO6S/c1-14(24)21(4)12-22(19(25)11-23)10-16(21)15-7-8-17(26-5)18(9-15)28-29-13-20(2,3)27-6/h7-9,14,16,23-24H,10-13H2,1-6H3/t14-,16+,21+/m1/s1.
What are the key properties of 2-hydroxy-1-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(2-methoxy-2-methylpropyl)sulfanyloxyphenyl]-3-methylpyrrolidin-1-yl]ethanone?
2-hydroxy-1-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(2-methoxy-2-methylpropyl)sulfanyloxyphenyl]-3-methylpyrrolidin-1-yl]ethanone has a molecular weight of 427.56 g/mol, XLogP of 2.45, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(2-methoxy-2-methylpropyl)sulfanyloxyphenyl]-3-methylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 163473251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).