(2S,5R)-1-benzyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-[2-[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethenyl]pyrrolidine

C46H53NO8 — CID 134969698

IUPAC(2S,5R)-1-benzyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-[2-[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethenyl]pyrrolidine
SMILESCC1(C)OC2C3OC(C)(C)O[C@H]3C(C=C[C@@H]3C(OCc4ccccc4)C(OCc4ccccc4)[C@H](COCc4ccccc4)N3Cc3ccccc3)O[C@@H]2O1
InChIInChI=1S/C46H53NO8/c1-45(2)52-41-38(51-44-43(42(41)53-45)54-46(3,4)55-44)26-25-36-39(49-29-34-21-13-7-14-22-34)40(50-30-35-23-15-8-16-24-35)37(31-48-28-33-19-11-6-12-20-33)47(36)27-32-17-9-5-10-18-32/h5-26,36-44H,27-31H2,1-4H3/t36-,37+,38?,39?,40?,41+,42?,43?,44-/m1/s1
InChIKeyVNINELCGVBVFNV-ODZWJPGTSA-N
MW747.93 g/mol
LogP7.58
Rot. Bonds14

About (2S,5R)-1-benzyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-[2-[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethenyl]pyrrolidine

(2S,5R)-1-benzyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-[2-[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethenyl]pyrrolidine (PubChem CID 134969698) has the molecular formula C46H53NO8 and a molecular weight of 747.93 g/mol. Its IUPAC name is (2S,5R)-1-benzyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-[2-[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethenyl]pyrrolidine.

Molecular Properties

Compound Name(2S,5R)-1-benzyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-[2-[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethenyl]pyrrolidine
PubChem CID134969698
Molecular FormulaC46H53NO8
Molecular Weight747.93 g/mol
Exact Mass747.38
IUPAC Name(2S,5R)-1-benzyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-[2-[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethenyl]pyrrolidine
SMILESCC1(C)OC2C3OC(C)(C)O[C@H]3C(C=C[C@@H]3C(OCc4ccccc4)C(OCc4ccccc4)[C@H](COCc4ccccc4)N3Cc3ccccc3)O[C@@H]2O1
InChIInChI=1S/C46H53NO8/c1-45(2)52-41-38(51-44-43(42(41)53-45)54-46(3,4)55-44)26-25-36-39(49-29-34-21-13-7-14-22-34)40(50-30-35-23-15-8-16-24-35)37(31-48-28-33-19-11-6-12-20-33)47(36)27-32-17-9-5-10-18-32/h5-26,36-44H,27-31H2,1-4H3/t36-,37+,38?,39?,40?,41+,42?,43?,44-/m1/s1
InChIKeyVNINELCGVBVFNV-ODZWJPGTSA-N
XLogP7.58
TPSA77.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.93
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S,5R)-1-benzyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-[2-[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethenyl]pyrrolidine with MolForge

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Related Compounds

(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
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 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 140526811
(2R,3'R,4'S,4aR,5'R,6R,6'R,7R,8R,8aS)-N,N-dibenzyl-3',4',5',6,8-pentakis(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,2'-oxane]-7-amine
CID 10677610
(2R,3R,4R,5R)-1-benzyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-prop-2-enylpyrrolidine
CID 11082041
(1R,2R,7S,9S)-8-[[2-[[2-[[(1R,2R,7S,9S)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]methyl]phenyl]diselanyl]phenyl]methyl]-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane
CID 11815058
(3aS,4R,6R,6aR)-5-benzyl-4-[(1S)-1-(methoxymethoxy)but-3-enyl]-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 15384305
(3S)-3-[(3aS,4R,6R,6aR)-5-benzyl-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-3-(methoxymethoxy)propan-1-ol
CID 15384306
6A-Deoxy-6A-(benzyl)N-6D-O-(prop-2-ene-1,3-dienyl)-2A-F,3A-F,6B,6C,6E,6F-hexadeca-O-benzyl-alpha-cyclodextrin
CID 82135377
2-[(2R,3R,4R,5R)-1-benzyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]ethanol
CID 101249021
[(3aR,4S,6R,7S,7aR)-3-benzyl-4-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] 2-chloroacetate
CID 101404067
(5S,6S,6aR)-1-benzyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3,5,6,6a-tetrahydrocyclopenta[c][1,2]oxazole
CID 101504423

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-1-benzyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-[2-[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethenyl]pyrrolidine?
The IUPAC name of (2S,5R)-1-benzyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-[2-[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethenyl]pyrrolidine (CID 134969698) is (2S,5R)-1-benzyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-[2-[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethenyl]pyrrolidine.
What is the SMILES notation for (2S,5R)-1-benzyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-[2-[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethenyl]pyrrolidine?
The canonical SMILES for (2S,5R)-1-benzyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-[2-[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethenyl]pyrrolidine is CC1(C)OC2C3OC(C)(C)O[C@H]3C(C=C[C@@H]3C(OCc4ccccc4)C(OCc4ccccc4)[C@H](COCc4ccccc4)N3Cc3ccccc3)O[C@@H]2O1.
What is the InChIKey of (2S,5R)-1-benzyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-[2-[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethenyl]pyrrolidine?
The InChIKey is VNINELCGVBVFNV-ODZWJPGTSA-N. The full InChI is InChI=1S/C46H53NO8/c1-45(2)52-41-38(51-44-43(42(41)53-45)54-46(3,4)55-44)26-25-36-39(49-29-34-21-13-7-14-22-34)40(50-30-35-23-15-8-16-24-35)37(31-48-28-33-19-11-6-12-20-33)47(36)27-32-17-9-5-10-18-32/h5-26,36-44H,27-31H2,1-4H3/t36-,37+,38?,39?,40?,41+,42?,43?,44-/m1/s1.
What are the key properties of (2S,5R)-1-benzyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-[2-[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethenyl]pyrrolidine?
(2S,5R)-1-benzyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-[2-[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethenyl]pyrrolidine has a molecular weight of 747.93 g/mol, XLogP of 7.58, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-1-benzyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-[2-[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethenyl]pyrrolidine is sourced from PubChem (CID 134969698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).