(2R,3R,4R,5S,6R)-6-methoxy-4-(4-methylphenyl)sulfonyl-5-pyrrolidin-1-yl-2-(trityloxymethyl)oxan-3-ol

C37H41NO6S — CID 44632450

IUPAC(2R,3R,4R,5S,6R)-6-methoxy-4-(4-methylphenyl)sulfonyl-5-pyrrolidin-1-yl-2-(trityloxymethyl)oxan-3-ol
SMILESCO[C@@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](O)[C@H](S(=O)(=O)c2ccc(C)cc2)[C@H]1N1CCCC1
InChIInChI=1S/C37H41NO6S/c1-27-20-22-31(23-21-27)45(40,41)35-33(38-24-12-13-25-38)36(42-2)44-32(34(35)39)26-43-37(28-14-6-3-7-15-28,29-16-8-4-9-17-29)30-18-10-5-11-19-30/h3-11,14-23,32-36,39H,12-13,24-26H2,1-2H3/t32-,33-,34-,35-,36-/m1/s1
InChIKeyJRJRUQCLKQYYNX-JZPVOVDPSA-N
MW627.80 g/mol
LogP5.34
Rot. Bonds10

About (2R,3R,4R,5S,6R)-6-methoxy-4-(4-methylphenyl)sulfonyl-5-pyrrolidin-1-yl-2-(trityloxymethyl)oxan-3-ol

(2R,3R,4R,5S,6R)-6-methoxy-4-(4-methylphenyl)sulfonyl-5-pyrrolidin-1-yl-2-(trityloxymethyl)oxan-3-ol (PubChem CID 44632450) has the molecular formula C37H41NO6S and a molecular weight of 627.80 g/mol. Its IUPAC name is (2R,3R,4R,5S,6R)-6-methoxy-4-(4-methylphenyl)sulfonyl-5-pyrrolidin-1-yl-2-(trityloxymethyl)oxan-3-ol.

Molecular Properties

Compound Name(2R,3R,4R,5S,6R)-6-methoxy-4-(4-methylphenyl)sulfonyl-5-pyrrolidin-1-yl-2-(trityloxymethyl)oxan-3-ol
PubChem CID44632450
Molecular FormulaC37H41NO6S
Molecular Weight627.80 g/mol
Exact Mass627.27
IUPAC Name(2R,3R,4R,5S,6R)-6-methoxy-4-(4-methylphenyl)sulfonyl-5-pyrrolidin-1-yl-2-(trityloxymethyl)oxan-3-ol
SMILESCO[C@@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](O)[C@H](S(=O)(=O)c2ccc(C)cc2)[C@H]1N1CCCC1
InChIInChI=1S/C37H41NO6S/c1-27-20-22-31(23-21-27)45(40,41)35-33(38-24-12-13-25-38)36(42-2)44-32(34(35)39)26-43-37(28-14-6-3-7-15-28,29-16-8-4-9-17-29)30-18-10-5-11-19-30/h3-11,14-23,32-36,39H,12-13,24-26H2,1-2H3/t32-,33-,34-,35-,36-/m1/s1
InChIKeyJRJRUQCLKQYYNX-JZPVOVDPSA-N
XLogP5.34
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.80
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (2R,3R,4R,5S,6R)-6-methoxy-4-(4-methylphenyl)sulfonyl-5-pyrrolidin-1-yl-2-(trityloxymethyl)oxan-3-ol with MolForge

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Related Compounds

5-[Dimethoxy(trityloxy)methyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol
CID 22407322
benzhydryl 2-[(2R,3R,4R,5S,6S)-3-acetamido-2-hydroxy-6-[hydroxy-(4-methylphenyl)sulfonylmethyl]-5-phenylmethoxyoxan-4-yl]oxypropanoate
CID 53751414
(2S,3S,4S,5S)-3,4-bis(methoxymethoxy)-2-(methoxymethoxymethyl)-1-(4-methylphenyl)sulfonyl-5-[(1S,2S,3S)-1,2,3-tris(methoxymethoxy)-4-trityloxybutyl]pyrrolidine
CID 10102271
1-[(2R,4aR,6R,7S,8R,8aR)-8-(benzenesulfonyl)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]pyrrolidine
CID 10647607
(4R,5S)-3-[(1R,2R)-3-(benzenesulfonylmethyl)-2-ethoxy-3-hydroxy-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one
CID 10675453
1-[(2R,4aR,6S,7S,8R,8aR)-8-(benzenesulfonyl)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]pyrrolidine
CID 10718754
1-[(2R,4aR,6S,7R,8R,8aR)-8-(benzenesulfonyl)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]pyrrolidine
CID 10742591
(2R,4aR,6S,7R,8S,8aS)-7-[[(3aR,4S,6aS)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-phenylsulfanylmethyl]-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 16085462
(2R,4aR,6S,7S,8R,8aR)-N-cyclohexyl-6-methoxy-8-(4-methylphenyl)sulfonyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine
CID 44632447
1-[(2R,4aR,6S,7S,8R,8aR)-6-methoxy-8-(4-methylphenyl)sulfonyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]pyrrolidine
CID 44632448
iPrNH(-2d)[Tos(-3d)][Trt(-6)]b-Glc1Me
CID 44632449
(2R,3R,4R,5S,6R)-6-methoxy-4-(4-methylphenyl)sulfonyl-5-piperidin-1-yl-2-(trityloxymethyl)oxan-3-ol
CID 44632451

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S,6R)-6-methoxy-4-(4-methylphenyl)sulfonyl-5-pyrrolidin-1-yl-2-(trityloxymethyl)oxan-3-ol?
The IUPAC name of (2R,3R,4R,5S,6R)-6-methoxy-4-(4-methylphenyl)sulfonyl-5-pyrrolidin-1-yl-2-(trityloxymethyl)oxan-3-ol (CID 44632450) is (2R,3R,4R,5S,6R)-6-methoxy-4-(4-methylphenyl)sulfonyl-5-pyrrolidin-1-yl-2-(trityloxymethyl)oxan-3-ol.
What is the SMILES notation for (2R,3R,4R,5S,6R)-6-methoxy-4-(4-methylphenyl)sulfonyl-5-pyrrolidin-1-yl-2-(trityloxymethyl)oxan-3-ol?
The canonical SMILES for (2R,3R,4R,5S,6R)-6-methoxy-4-(4-methylphenyl)sulfonyl-5-pyrrolidin-1-yl-2-(trityloxymethyl)oxan-3-ol is CO[C@@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](O)[C@H](S(=O)(=O)c2ccc(C)cc2)[C@H]1N1CCCC1.
What is the InChIKey of (2R,3R,4R,5S,6R)-6-methoxy-4-(4-methylphenyl)sulfonyl-5-pyrrolidin-1-yl-2-(trityloxymethyl)oxan-3-ol?
The InChIKey is JRJRUQCLKQYYNX-JZPVOVDPSA-N. The full InChI is InChI=1S/C37H41NO6S/c1-27-20-22-31(23-21-27)45(40,41)35-33(38-24-12-13-25-38)36(42-2)44-32(34(35)39)26-43-37(28-14-6-3-7-15-28,29-16-8-4-9-17-29)30-18-10-5-11-19-30/h3-11,14-23,32-36,39H,12-13,24-26H2,1-2H3/t32-,33-,34-,35-,36-/m1/s1.
What are the key properties of (2R,3R,4R,5S,6R)-6-methoxy-4-(4-methylphenyl)sulfonyl-5-pyrrolidin-1-yl-2-(trityloxymethyl)oxan-3-ol?
(2R,3R,4R,5S,6R)-6-methoxy-4-(4-methylphenyl)sulfonyl-5-pyrrolidin-1-yl-2-(trityloxymethyl)oxan-3-ol has a molecular weight of 627.80 g/mol, XLogP of 5.34, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S,6R)-6-methoxy-4-(4-methylphenyl)sulfonyl-5-pyrrolidin-1-yl-2-(trityloxymethyl)oxan-3-ol is sourced from PubChem (CID 44632450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).