(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

C47H63NO15S — CID 10102271

IUPAC(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
SMILESCOCOC[C@H]1[C@H](OCOC)[C@@H](OCOC)[C@@H]([C@H](OCOC)[C@H](OCOC)[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)OCOC)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C47H63NO15S/c1-35-23-25-39(26-24-35)64(49,50)48-40(27-57-29-51-2)43(59-31-53-4)45(61-33-55-6)42(48)46(62-34-56-7)44(60-32-54-5)41(58-30-52-3)28-63-47(36-17-11-8-12-18-36,37-19-13-9-14-20-37)38-21-15-10-16-22-38/h8-26,40-46H,27-34H2,1-7H3/t40-,41-,42-,43-,44+,45-,46-/m0/s1
InChIKeyWKNFDDPMQONATE-RCPRHIEOSA-N
MW914.08 g/mol
LogP5.31
Rot. Bonds30

About (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

(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 (PubChem CID 10102271) has the molecular formula C47H63NO15S and a molecular weight of 914.08 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10102271
Molecular FormulaC47H63NO15S
Molecular Weight914.08 g/mol
Exact Mass913.39
IUPAC Name(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
SMILESCOCOC[C@H]1[C@H](OCOC)[C@@H](OCOC)[C@@H]([C@H](OCOC)[C@H](OCOC)[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)OCOC)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C47H63NO15S/c1-35-23-25-39(26-24-35)64(49,50)48-40(27-57-29-51-2)43(59-31-53-4)45(61-33-55-6)42(48)46(62-34-56-7)44(60-32-54-5)41(58-30-52-3)28-63-47(36-17-11-8-12-18-36,37-19-13-9-14-20-37)38-21-15-10-16-22-38/h8-26,40-46H,27-34H2,1-7H3/t40-,41-,42-,43-,44+,45-,46-/m0/s1
InChIKeyWKNFDDPMQONATE-RCPRHIEOSA-N
XLogP5.31
TPSA157.37 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds30
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500914.08
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2-[[(2S,4aR,6R,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-1-(4-methylphenyl)sulfonyl-2-nonylaziridine
CID 76313562
2-[[(2S,4aR,6R,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-1-(4-methylphenyl)sulfonyl-2-tetradecylaziridine
CID 76317069
2-[[(2S,4aR,6R,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-3-methyl-1-(4-methylphenyl)sulfonylaziridine
CID 76317070
2-[[(2S,4aR,6R,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-1-(4-methylphenyl)sulfonyl-2-propylaziridine
CID 76335267
[(3S,5S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-1,2-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate
CID 11387795
[(3R,5S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-1,2-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate
CID 11786692
pyrrolidino(-2d)[Tos(-3d)][Trt(-6)]b-Glc1Me
CID 44632450
[(2S,3R,4R,5S)-1-(4-methylphenyl)sulfonyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methyl acetate
CID 101391043
N-but-3-enyl-4-methyl-N-[(2R,3R,4R)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl]benzenesulfonamide
CID 134846805
N-[2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide
CID 166449028
[5-Acetamido-4,6-bis(phenylmethoxy)-2-(trityloxymethyl)oxan-3-yl] 4-methylbenzenesulfonate
CID 314454
5-[Dimethoxy(trityloxy)methyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol
CID 22407322

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCOC[C@H]1[C@H](OCOC)[C@@H](OCOC)[C@@H]([C@H](OCOC)[C@H](OCOC)[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)OCOC)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (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?
The InChIKey is WKNFDDPMQONATE-RCPRHIEOSA-N. The full InChI is InChI=1S/C47H63NO15S/c1-35-23-25-39(26-24-35)64(49,50)48-40(27-57-29-51-2)43(59-31-53-4)45(61-33-55-6)42(48)46(62-34-56-7)44(60-32-54-5)41(58-30-52-3)28-63-47(36-17-11-8-12-18-36,37-19-13-9-14-20-37)38-21-15-10-16-22-38/h8-26,40-46H,27-34H2,1-7H3/t40-,41-,42-,43-,44+,45-,46-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 914.08 g/mol, XLogP of 5.31, 30 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10102271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).