2-O-methyl 1-O-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] (2S)-pyrrolidine-1,2-dicarboxylate

C41H45NO9 — CID 134837799

IUPAC2-O-methyl 1-O-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)O[C@H]1OC(COCc2ccccc2)[C@@H](OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C41H45NO9/c1-45-39(43)34-23-14-24-42(34)41(44)51-40-38(49-28-33-21-12-5-13-22-33)37(48-27-32-19-10-4-11-20-32)36(47-26-31-17-8-3-9-18-31)35(50-40)29-46-25-30-15-6-2-7-16-30/h2-13,15-22,34-38,40H,14,23-29H2,1H3/t34-,35?,36+,37?,38?,40+/m0/s1
InChIKeyGTXIXMQVCXEEDU-IMEWLCRTSA-N
MW695.81 g/mol
LogP6.46
Rot. Bonds15

About 2-O-methyl 1-O-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] (2S)-pyrrolidine-1,2-dicarboxylate

2-O-methyl 1-O-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 134837799) has the molecular formula C41H45NO9 and a molecular weight of 695.81 g/mol. Its IUPAC name is 2-O-methyl 1-O-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] (2S)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-methyl 1-O-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] (2S)-pyrrolidine-1,2-dicarboxylate
PubChem CID134837799
Molecular FormulaC41H45NO9
Molecular Weight695.81 g/mol
Exact Mass695.31
IUPAC Name2-O-methyl 1-O-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)O[C@H]1OC(COCc2ccccc2)[C@@H](OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C41H45NO9/c1-45-39(43)34-23-14-24-42(34)41(44)51-40-38(49-28-33-21-12-5-13-22-33)37(48-27-32-19-10-4-11-20-32)36(47-26-31-17-8-3-9-18-31)35(50-40)29-46-25-30-15-6-2-7-16-30/h2-13,15-22,34-38,40H,14,23-29H2,1H3/t34-,35?,36+,37?,38?,40+/m0/s1
InChIKeyGTXIXMQVCXEEDU-IMEWLCRTSA-N
XLogP6.46
TPSA101.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.81
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-O-methyl 1-O-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] (2S)-pyrrolidine-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-methyl-N-[(2S,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]pentanamide
CID 118730447
(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-4-methyl-N-[(2S,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]pentanamide
CID 118730452
(2R,3R,4R)-4-Benzyloxy-N-benzyloxycarbonyl-2-(benzyloxymethyl)pyrrolidin-3-yl 2,3,6-tri-O-benzyl-4-O-(2,3,4-tri-O-benzyl-6-fluoro-6-deoxy-beta-D-glucopyranosyl)-alpha-D-glucopyranoside
CID 86602923
(2R,3R,4R)-4-Benzyloxy-N-benzyloxycarbonyl-2-(benzyloxymethyl)pyrrolidin-3-yl 2,3-di-O-benzyl-6-fluoro-6-deoxy-4-O-(2,3,4-tri-O-benzyl-6-fluoro-6-deoxy-beta-D-glucopyranosyl)-alpha-D-glucopyranoside
CID 86602925
(2R,3R,4R)-N-Benzyloxycarbonyl-2-benzyloxymethyl-4-fluoro-pyrrolidin-3-yl 2,3,6-tri-O-benzyl-4-O-(2,3,4-tri-O-benzyl-6-deoxy-alpha-D-glucopyranosyl)-alpha-D-glucopyranoside
CID 86602935
(2R,3R,4R)-N-Benzyloxycarbonyl-4-benzyloxy-2-fluoromethyl-pyrrolidin-3-yl 2,3,6-tri-O-benzyl-4-O-(2,3,4-tri-O-benzyl-6-deoxy-beta-D-glucopyranosyl)-alpha-D-glucopyranoside
CID 86602936
benzyl (2R,3R,4S)-2-(fluoromethyl)-3-[(2S,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxypyrrolidine-1-carboxylate
CID 87290340
benzyl (2S,3R,4S)-3-[(2S,3R,4S,5R,6R)-5-[(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 87290356
benzyl (2S,3R,4S)-4-fluoro-3-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 87290357
benzyl (2S,3R,4S)-3-[(2S,3R,4S,5S,6S)-6-(fluoromethyl)-5-[(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 87290371
(2-hydroxy-2,2-diphenylacetyl) (2R,3R,4R)-2-(fluoromethyl)-3-[(2S,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxypyrrolidine-1-carboxylate
CID 139999595
(2-hydroxy-2,2-diphenylacetyl) (2R,3R,4R)-4-fluoro-3-[(2R,3R,4S,5R,6R)-5-[(2R,3R,4S,5R,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 139999599

Frequently Asked Questions

What is the IUPAC name of 2-O-methyl 1-O-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] (2S)-pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-methyl 1-O-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] (2S)-pyrrolidine-1,2-dicarboxylate (CID 134837799) is 2-O-methyl 1-O-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] (2S)-pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-methyl 1-O-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] (2S)-pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-methyl 1-O-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] (2S)-pyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1CCCN1C(=O)O[C@H]1OC(COCc2ccccc2)[C@@H](OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of 2-O-methyl 1-O-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] (2S)-pyrrolidine-1,2-dicarboxylate?
The InChIKey is GTXIXMQVCXEEDU-IMEWLCRTSA-N. The full InChI is InChI=1S/C41H45NO9/c1-45-39(43)34-23-14-24-42(34)41(44)51-40-38(49-28-33-21-12-5-13-22-33)37(48-27-32-19-10-4-11-20-32)36(47-26-31-17-8-3-9-18-31)35(50-40)29-46-25-30-15-6-2-7-16-30/h2-13,15-22,34-38,40H,14,23-29H2,1H3/t34-,35?,36+,37?,38?,40+/m0/s1.
What are the key properties of 2-O-methyl 1-O-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] (2S)-pyrrolidine-1,2-dicarboxylate?
2-O-methyl 1-O-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 695.81 g/mol, XLogP of 6.46, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-methyl 1-O-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] (2S)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 134837799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).