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

C46H55NO8 — CID 10908819

IUPAC(2S,3R,4S,5S)-1-benzyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-[2-[(1S,2R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethyl]pyrrolidine
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H]1OC(C)(C)OC1O[C@@H]2CC[C@H]1[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](COCc2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C46H55NO8/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/h5-24,36-44H,25-31H2,1-4H3/t36-,37-,38+,39-,40+,41-,42-,43+,44?/m0/s1
InChIKeyRJIGPKYCJWHTEC-XCMSIBRZSA-N
MW749.95 g/mol
LogP7.80
Rot. Bonds15

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

(2S,3R,4S,5S)-1-benzyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-[2-[(1S,2R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethyl]pyrrolidine (PubChem CID 10908819) has the molecular formula C46H55NO8 and a molecular weight of 749.95 g/mol. Its IUPAC name is (2S,3R,4S,5S)-1-benzyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-[2-[(1S,2R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethyl]pyrrolidine.

Molecular Properties

Compound Name(2S,3R,4S,5S)-1-benzyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-[2-[(1S,2R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethyl]pyrrolidine
PubChem CID10908819
Molecular FormulaC46H55NO8
Molecular Weight749.95 g/mol
Exact Mass749.39
IUPAC Name(2S,3R,4S,5S)-1-benzyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-[2-[(1S,2R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethyl]pyrrolidine
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H]1OC(C)(C)OC1O[C@@H]2CC[C@H]1[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](COCc2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C46H55NO8/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/h5-24,36-44H,25-31H2,1-4H3/t36-,37-,38+,39-,40+,41-,42-,43+,44?/m0/s1
InChIKeyRJIGPKYCJWHTEC-XCMSIBRZSA-N
XLogP7.80
TPSA77.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.95
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Related Compounds

(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
(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
(2S,4R,6S)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-6-phenyl-7-oxa-1-azabicyclo[2.2.1]heptane
CID 102454936
(4aS,9S,9aS)-1-benzyl-4a-methoxy-7,8,9-tris(phenylmethoxy)-4,6,7,8,9,9a-hexahydro-3H-oxepino[3,2-c]oxazine
CID 134843172
(3aS,6R,7R,8S,8aS)-1-benzyl-3a-methoxy-6,7,8-tris(phenylmethoxy)-3,5,6,7,8,8a-hexahydro-2H-oxepino[3,2-b]pyrrole
CID 134843174
(4aS,7R,8R,9S,9aS)-1-benzyl-4a-methoxy-7,8,9-tris(phenylmethoxy)-4,6,7,8,9,9a-hexahydro-3H-oxepino[3,2-c]oxazine
CID 134843278

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S)-1-benzyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-[2-[(1S,2R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethyl]pyrrolidine?
The IUPAC name of (2S,3R,4S,5S)-1-benzyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-[2-[(1S,2R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethyl]pyrrolidine (CID 10908819) is (2S,3R,4S,5S)-1-benzyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-[2-[(1S,2R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethyl]pyrrolidine.
What is the SMILES notation for (2S,3R,4S,5S)-1-benzyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-[2-[(1S,2R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethyl]pyrrolidine?
The canonical SMILES for (2S,3R,4S,5S)-1-benzyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-[2-[(1S,2R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethyl]pyrrolidine is CC1(C)O[C@@H]2[C@H](O1)[C@H]1OC(C)(C)OC1O[C@@H]2CC[C@H]1[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](COCc2ccccc2)N1Cc1ccccc1.
What is the InChIKey of (2S,3R,4S,5S)-1-benzyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-[2-[(1S,2R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethyl]pyrrolidine?
The InChIKey is RJIGPKYCJWHTEC-XCMSIBRZSA-N. The full InChI is InChI=1S/C46H55NO8/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/h5-24,36-44H,25-31H2,1-4H3/t36-,37-,38+,39-,40+,41-,42-,43+,44?/m0/s1.
What are the key properties of (2S,3R,4S,5S)-1-benzyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-[2-[(1S,2R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethyl]pyrrolidine?
(2S,3R,4S,5S)-1-benzyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-[2-[(1S,2R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethyl]pyrrolidine has a molecular weight of 749.95 g/mol, XLogP of 7.80, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S)-1-benzyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-[2-[(1S,2R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethyl]pyrrolidine is sourced from PubChem (CID 10908819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).