[(2S,3S,4R,5R)-4-acetyloxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(1R)-1-[(2S,3S,4R,5R)-5-[(2R)-2-[(2S,3S,4R,5R)-5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxyethoxy]-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxyethoxy]oxolan-3-yl] acetate

C68H78O18 — CID 15946692

IUPAC[(2S,3S,4R,5R)-4-acetyloxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(1R)-1-[(2S,3S,4R,5R)-5-[(2R)-2-[(2S,3S,4R,5R)-5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxyethoxy]-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxyethoxy]oxolan-3-yl] acetate
SMILESCO[C@@H]1O[C@@H]([C@@H](CO[C@@H]2O[C@@H]([C@@H](COCc3ccccc3)O[C@@H]3O[C@@H]([C@H]4COC(C)(C)O4)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C68H78O18/c1-45(69)80-61-58(55-44-79-68(3,4)86-55)85-67(64(61)81-46(2)70)82-54(42-72-36-47-24-12-6-13-25-47)57-60(75-39-50-30-18-9-19-31-50)63(77-41-52-34-22-11-23-35-52)66(84-57)78-43-53(73-37-48-26-14-7-15-27-48)56-59(74-38-49-28-16-8-17-29-49)62(65(71-5)83-56)76-40-51-32-20-10-21-33-51/h6-35,53-67H,36-44H2,1-5H3/t53-,54-,55-,56+,57+,58+,59+,60+,61+,62-,63-,64-,65-,66-,67-/m1/s1
InChIKeyBZLLYAIJOKMPME-CVPINVNOSA-N
MW1183.35 g/mol
LogP9.37
Rot. Bonds30

About [(2S,3S,4R,5R)-4-acetyloxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(1R)-1-[(2S,3S,4R,5R)-5-[(2R)-2-[(2S,3S,4R,5R)-5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxyethoxy]-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxyethoxy]oxolan-3-yl] acetate

[(2S,3S,4R,5R)-4-acetyloxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(1R)-1-[(2S,3S,4R,5R)-5-[(2R)-2-[(2S,3S,4R,5R)-5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxyethoxy]-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxyethoxy]oxolan-3-yl] acetate (PubChem CID 15946692) has the molecular formula C68H78O18 and a molecular weight of 1183.35 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-4-acetyloxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(1R)-1-[(2S,3S,4R,5R)-5-[(2R)-2-[(2S,3S,4R,5R)-5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxyethoxy]-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxyethoxy]oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-4-acetyloxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(1R)-1-[(2S,3S,4R,5R)-5-[(2R)-2-[(2S,3S,4R,5R)-5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxyethoxy]-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxyethoxy]oxolan-3-yl] acetate
PubChem CID15946692
Molecular FormulaC68H78O18
Molecular Weight1183.35 g/mol
Exact Mass1182.52
IUPAC Name[(2S,3S,4R,5R)-4-acetyloxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(1R)-1-[(2S,3S,4R,5R)-5-[(2R)-2-[(2S,3S,4R,5R)-5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxyethoxy]-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxyethoxy]oxolan-3-yl] acetate
SMILESCO[C@@H]1O[C@@H]([C@@H](CO[C@@H]2O[C@@H]([C@@H](COCc3ccccc3)O[C@@H]3O[C@@H]([C@H]4COC(C)(C)O4)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C68H78O18/c1-45(69)80-61-58(55-44-79-68(3,4)86-55)85-67(64(61)81-46(2)70)82-54(42-72-36-47-24-12-6-13-25-47)57-60(75-39-50-30-18-9-19-31-50)63(77-41-52-34-22-11-23-35-52)66(84-57)78-43-53(73-37-48-26-14-7-15-27-48)56-59(74-38-49-28-16-8-17-29-49)62(65(71-5)83-56)76-40-51-32-20-10-21-33-51/h6-35,53-67H,36-44H2,1-5H3/t53-,54-,55-,56+,57+,58+,59+,60+,61+,62-,63-,64-,65-,66-,67-/m1/s1
InChIKeyBZLLYAIJOKMPME-CVPINVNOSA-N
XLogP9.37
TPSA181.82 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds30
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001183.35
LogP ≤ 59.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze [(2S,3S,4R,5R)-4-acetyloxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(1R)-1-[(2S,3S,4R,5R)-5-[(2R)-2-[(2S,3S,4R,5R)-5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxyethoxy]-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxyethoxy]oxolan-3-yl] acetate 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

(2R,3S,4S,5S,6S)-2-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6-methoxy-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)oxane
CID 101344107
(1S,2R,6R,8R,9S)-8-[[(3R,4S,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 101025697
[(2R,3S,4S,5R,6R)-2-acetyloxy-6-[(1S)-1,2-bis(phenylmethoxy)ethyl]-3,5-bis(phenylmethoxy)oxan-4-yl] 4-oxopentanoate
CID 10865423
(2R,3R,4R,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-methoxy-4-phenylmethoxyoxolan-3-ol
CID 15613132
(3aR,5R,6S,6aR)-5-[(1R)-2-[(4-methoxyphenyl)methoxy]-1-phenylmethoxyethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11813327
(3aR,5R,6S,6aR)-6-[(4-methoxyphenyl)methoxy]-5-[(1R)-1-[(4-methoxyphenyl)methoxy]-2-phenylmethoxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11071701
[(2R,3S,4R,5R,6S)-2-[[(2R,3R,4S,5S)-5-[(1R)-1-acetyloxy-2-phenylmethoxyethyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]oxymethyl]-5-azido-6-methoxy-4-phenylmethoxyoxan-3-yl] acetate
CID 10605479
[(2S,3S,4S,5R,6R)-2-[[(2R,3R,4S,5S,6S)-6-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 25193340
(2S,3R,4R,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2,4-bis(phenylmethoxy)oxolan-3-ol
CID 102374527
(3aR,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 45048567
[(2S,3R,4R,5S,6S,7R)-2-methoxy-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-yl] acetate
CID 101497440
[(2S,3S,4R,5R)-2-[[(3aS,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 122216735

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-4-acetyloxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(1R)-1-[(2S,3S,4R,5R)-5-[(2R)-2-[(2S,3S,4R,5R)-5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxyethoxy]-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxyethoxy]oxolan-3-yl] acetate?
The IUPAC name of [(2S,3S,4R,5R)-4-acetyloxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(1R)-1-[(2S,3S,4R,5R)-5-[(2R)-2-[(2S,3S,4R,5R)-5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxyethoxy]-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxyethoxy]oxolan-3-yl] acetate (CID 15946692) is [(2S,3S,4R,5R)-4-acetyloxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(1R)-1-[(2S,3S,4R,5R)-5-[(2R)-2-[(2S,3S,4R,5R)-5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxyethoxy]-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxyethoxy]oxolan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4R,5R)-4-acetyloxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(1R)-1-[(2S,3S,4R,5R)-5-[(2R)-2-[(2S,3S,4R,5R)-5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxyethoxy]-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxyethoxy]oxolan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4R,5R)-4-acetyloxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(1R)-1-[(2S,3S,4R,5R)-5-[(2R)-2-[(2S,3S,4R,5R)-5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxyethoxy]-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxyethoxy]oxolan-3-yl] acetate is CO[C@@H]1O[C@@H]([C@@H](CO[C@@H]2O[C@@H]([C@@H](COCc3ccccc3)O[C@@H]3O[C@@H]([C@H]4COC(C)(C)O4)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of [(2S,3S,4R,5R)-4-acetyloxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(1R)-1-[(2S,3S,4R,5R)-5-[(2R)-2-[(2S,3S,4R,5R)-5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxyethoxy]-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxyethoxy]oxolan-3-yl] acetate?
The InChIKey is BZLLYAIJOKMPME-CVPINVNOSA-N. The full InChI is InChI=1S/C68H78O18/c1-45(69)80-61-58(55-44-79-68(3,4)86-55)85-67(64(61)81-46(2)70)82-54(42-72-36-47-24-12-6-13-25-47)57-60(75-39-50-30-18-9-19-31-50)63(77-41-52-34-22-11-23-35-52)66(84-57)78-43-53(73-37-48-26-14-7-15-27-48)56-59(74-38-49-28-16-8-17-29-49)62(65(71-5)83-56)76-40-51-32-20-10-21-33-51/h6-35,53-67H,36-44H2,1-5H3/t53-,54-,55-,56+,57+,58+,59+,60+,61+,62-,63-,64-,65-,66-,67-/m1/s1.
What are the key properties of [(2S,3S,4R,5R)-4-acetyloxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(1R)-1-[(2S,3S,4R,5R)-5-[(2R)-2-[(2S,3S,4R,5R)-5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxyethoxy]-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxyethoxy]oxolan-3-yl] acetate?
[(2S,3S,4R,5R)-4-acetyloxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(1R)-1-[(2S,3S,4R,5R)-5-[(2R)-2-[(2S,3S,4R,5R)-5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxyethoxy]-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxyethoxy]oxolan-3-yl] acetate has a molecular weight of 1183.35 g/mol, XLogP of 9.37, 30 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-4-acetyloxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(1R)-1-[(2S,3S,4R,5R)-5-[(2R)-2-[(2S,3S,4R,5R)-5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxyethoxy]-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxyethoxy]oxolan-3-yl] acetate is sourced from PubChem (CID 15946692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).