(5S)-5-[(2S,3S,4S)-1-benzyl-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]-5-phenylmethoxy-1-trityloxypentan-2-ol

C56H57NO5 — CID 25130803

IUPAC(5S)-5-[(2S,3S,4S)-1-benzyl-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]-5-phenylmethoxy-1-trityloxypentan-2-ol
SMILESOC(CC[C@H](OCc1ccccc1)[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)CN1Cc1ccccc1)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C56H57NO5/c58-51(43-62-56(48-30-16-5-17-31-48,49-32-18-6-19-33-49)50-34-20-7-21-35-50)36-37-52(59-40-45-24-10-2-11-25-45)54-55(61-42-47-28-14-4-15-29-47)53(60-41-46-26-12-3-13-27-46)39-57(54)38-44-22-8-1-9-23-44/h1-35,51-55,58H,36-43H2/t51?,52-,53-,54-,55+/m0/s1
InChIKeyRNNDWUNYVPNKFE-QXBOOFQISA-N
MW824.07 g/mol
LogP10.78
Rot. Bonds21

About (5S)-5-[(2S,3S,4S)-1-benzyl-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]-5-phenylmethoxy-1-trityloxypentan-2-ol

(5S)-5-[(2S,3S,4S)-1-benzyl-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]-5-phenylmethoxy-1-trityloxypentan-2-ol (PubChem CID 25130803) has the molecular formula C56H57NO5 and a molecular weight of 824.07 g/mol. Its IUPAC name is (5S)-5-[(2S,3S,4S)-1-benzyl-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]-5-phenylmethoxy-1-trityloxypentan-2-ol.

Molecular Properties

Compound Name(5S)-5-[(2S,3S,4S)-1-benzyl-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]-5-phenylmethoxy-1-trityloxypentan-2-ol
PubChem CID25130803
Molecular FormulaC56H57NO5
Molecular Weight824.07 g/mol
Exact Mass823.42
IUPAC Name(5S)-5-[(2S,3S,4S)-1-benzyl-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]-5-phenylmethoxy-1-trityloxypentan-2-ol
SMILESOC(CC[C@H](OCc1ccccc1)[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)CN1Cc1ccccc1)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C56H57NO5/c58-51(43-62-56(48-30-16-5-17-31-48,49-32-18-6-19-33-49)50-34-20-7-21-35-50)36-37-52(59-40-45-24-10-2-11-25-45)54-55(61-42-47-28-14-4-15-29-47)53(60-41-46-26-12-3-13-27-46)39-57(54)38-44-22-8-1-9-23-44/h1-35,51-55,58H,36-43H2/t51?,52-,53-,54-,55+/m0/s1
InChIKeyRNNDWUNYVPNKFE-QXBOOFQISA-N
XLogP10.78
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.07
LogP ≤ 510.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5R)-5-[(2S,3S,4S)-1-benzyl-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]-5-phenylmethoxypentane-1,2-diol
CID 25130121
(1R)-1-[(2R,3R,4R)-1-benzyl-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]ethane-1,2-diol
CID 10961028
(2R,3S,4R)-1-benzyl-2-[(1S)-1,2-bis(phenylmethoxy)ethyl]pyrrolidine-3,4-diol
CID 134865977
1-[(2R,3R)-1-benzyl-2-phenylazetidin-3-yl]-2-trityloxyethanol
CID 102310192
(2S)-1-phenylmethoxy-3-trityloxypropan-2-ol
CID 11582634
(2R,3S,4S,5R)-1-benzyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 124545934
4-trityloxybutane-1,3-diol
CID 14027583
1,4-ditrityloxybutan-2-ol
CID 13443283
(3R,5R)-1-benzyl-3-[(1S)-1,2-bis(phenylmethoxy)ethyl]-4,4-difluoro-5-phenylmethoxypiperidine
CID 102480294
(2S)-4-amino-1-trityloxybutan-2-ol
CID 11393893
1-benzyl-4-(2-phenylmethoxy-3-trityloxypropyl)piperazine
CID 118166318
(1S,2R,6S,7S,8S)-6,7-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol
CID 11566573

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(2S,3S,4S)-1-benzyl-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]-5-phenylmethoxy-1-trityloxypentan-2-ol?
The IUPAC name of (5S)-5-[(2S,3S,4S)-1-benzyl-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]-5-phenylmethoxy-1-trityloxypentan-2-ol (CID 25130803) is (5S)-5-[(2S,3S,4S)-1-benzyl-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]-5-phenylmethoxy-1-trityloxypentan-2-ol.
What is the SMILES notation for (5S)-5-[(2S,3S,4S)-1-benzyl-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]-5-phenylmethoxy-1-trityloxypentan-2-ol?
The canonical SMILES for (5S)-5-[(2S,3S,4S)-1-benzyl-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]-5-phenylmethoxy-1-trityloxypentan-2-ol is OC(CC[C@H](OCc1ccccc1)[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)CN1Cc1ccccc1)COC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (5S)-5-[(2S,3S,4S)-1-benzyl-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]-5-phenylmethoxy-1-trityloxypentan-2-ol?
The InChIKey is RNNDWUNYVPNKFE-QXBOOFQISA-N. The full InChI is InChI=1S/C56H57NO5/c58-51(43-62-56(48-30-16-5-17-31-48,49-32-18-6-19-33-49)50-34-20-7-21-35-50)36-37-52(59-40-45-24-10-2-11-25-45)54-55(61-42-47-28-14-4-15-29-47)53(60-41-46-26-12-3-13-27-46)39-57(54)38-44-22-8-1-9-23-44/h1-35,51-55,58H,36-43H2/t51?,52-,53-,54-,55+/m0/s1.
What are the key properties of (5S)-5-[(2S,3S,4S)-1-benzyl-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]-5-phenylmethoxy-1-trityloxypentan-2-ol?
(5S)-5-[(2S,3S,4S)-1-benzyl-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]-5-phenylmethoxy-1-trityloxypentan-2-ol has a molecular weight of 824.07 g/mol, XLogP of 10.78, 21 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(2S,3S,4S)-1-benzyl-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]-5-phenylmethoxy-1-trityloxypentan-2-ol is sourced from PubChem (CID 25130803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).