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

C54H63NO10 — CID 134853649

IUPAC2-[(2R,5R)-1-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-yl]-1-[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethanol
SMILESCC1(C)OC2C3OC(C)(C)O[C@H]3C(C(O)C[C@@H]3C(OCc4ccccc4)C(OCc4ccccc4)[C@H](OCc4ccccc4)C(COCc4ccccc4)N3Cc3ccccc3)O[C@@H]2O1
InChIInChI=1S/C54H63NO10/c1-53(2)62-49-47(61-52-51(50(49)63-53)64-54(3,4)65-52)44(56)30-42-45(58-33-39-24-14-7-15-25-39)48(60-35-41-28-18-9-19-29-41)46(59-34-40-26-16-8-17-27-40)43(36-57-32-38-22-12-6-13-23-38)55(42)31-37-20-10-5-11-21-37/h5-29,42-52,56H,30-36H2,1-4H3/t42-,43?,44?,45?,46-,47?,48?,49+,50?,51?,52-/m1/s1
InChIKeyYIFOHZFWQFYGEK-VQROFOQLSA-N
MW886.10 g/mol
LogP8.36
Rot. Bonds18

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

2-[(2R,5R)-1-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-yl]-1-[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethanol (PubChem CID 134853649) has the molecular formula C54H63NO10 and a molecular weight of 886.10 g/mol. Its IUPAC name is 2-[(2R,5R)-1-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-yl]-1-[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethanol.

Molecular Properties

Compound Name2-[(2R,5R)-1-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-yl]-1-[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethanol
PubChem CID134853649
Molecular FormulaC54H63NO10
Molecular Weight886.10 g/mol
Exact Mass885.45
IUPAC Name2-[(2R,5R)-1-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-yl]-1-[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethanol
SMILESCC1(C)OC2C3OC(C)(C)O[C@H]3C(C(O)C[C@@H]3C(OCc4ccccc4)C(OCc4ccccc4)[C@H](OCc4ccccc4)C(COCc4ccccc4)N3Cc3ccccc3)O[C@@H]2O1
InChIInChI=1S/C54H63NO10/c1-53(2)62-49-47(61-52-51(50(49)63-53)64-54(3,4)65-52)44(56)30-42-45(58-33-39-24-14-7-15-25-39)48(60-35-41-28-18-9-19-29-41)46(59-34-40-26-16-8-17-27-40)43(36-57-32-38-22-12-6-13-23-38)55(42)31-37-20-10-5-11-21-37/h5-29,42-52,56H,30-36H2,1-4H3/t42-,43?,44?,45?,46-,47?,48?,49+,50?,51?,52-/m1/s1
InChIKeyYIFOHZFWQFYGEK-VQROFOQLSA-N
XLogP8.36
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500886.10
LogP ≤ 58.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

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Related Compounds

(1-Benzyl-3,4,5-tris(benzyloxy)-2-piperidinyl)methanol
CID 364050
methyl 2-N,N-dibenzylamino-4,6-O-benzylidene-2-deoxy-alpha-D-glucopyranoside
CID 11202043
[(2R,3S,4R,5R,6R)-1-benzyl-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-yl]methyl acetate
CID 140255140
(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,4aR,6S,7S,8S,8aS)-7-[(3S,4S)-3,4-diphenylpyrrolidin-1-yl]-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 11005431
(1R,2R,6S,7R,11R)-11-[(3aS,4S,6S,7R,7aS)-4-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-4,4-dimethyl-3,5,10-trioxa-9-azatricyclo[7.3.0.02,6]dodecan-7-ol
CID 11432157
(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
3-[(2R,3R,4R,5S)-1-benzyl-3,4,5-tris(phenylmethoxy)piperidin-2-yl]propan-1-ol
CID 14642646
(2R,4aR,6S,7S,8S,8aS)-7-[(3R,4R)-3,4-diphenylpyrrolidin-1-yl]-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 14967173
(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
[(2R,3S,4R,5R,6R)-1-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-yl]methanol
CID 15663029
[(2R,3S,4R,5R,6S)-1-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-yl]methanol
CID 16088693

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5R)-1-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-yl]-1-[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethanol?
The IUPAC name of 2-[(2R,5R)-1-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-yl]-1-[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethanol (CID 134853649) is 2-[(2R,5R)-1-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-yl]-1-[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethanol.
What is the SMILES notation for 2-[(2R,5R)-1-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-yl]-1-[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethanol?
The canonical SMILES for 2-[(2R,5R)-1-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-yl]-1-[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethanol is CC1(C)OC2C3OC(C)(C)O[C@H]3C(C(O)C[C@@H]3C(OCc4ccccc4)C(OCc4ccccc4)[C@H](OCc4ccccc4)C(COCc4ccccc4)N3Cc3ccccc3)O[C@@H]2O1.
What is the InChIKey of 2-[(2R,5R)-1-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-yl]-1-[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethanol?
The InChIKey is YIFOHZFWQFYGEK-VQROFOQLSA-N. The full InChI is InChI=1S/C54H63NO10/c1-53(2)62-49-47(61-52-51(50(49)63-53)64-54(3,4)65-52)44(56)30-42-45(58-33-39-24-14-7-15-25-39)48(60-35-41-28-18-9-19-29-41)46(59-34-40-26-16-8-17-27-40)43(36-57-32-38-22-12-6-13-23-38)55(42)31-37-20-10-5-11-21-37/h5-29,42-52,56H,30-36H2,1-4H3/t42-,43?,44?,45?,46-,47?,48?,49+,50?,51?,52-/m1/s1.
What are the key properties of 2-[(2R,5R)-1-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-yl]-1-[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethanol?
2-[(2R,5R)-1-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-yl]-1-[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethanol has a molecular weight of 886.10 g/mol, XLogP of 8.36, 18 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5R)-1-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-yl]-1-[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethanol is sourced from PubChem (CID 134853649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).