[(1R,3S,4S,5S,6S,7S)-7-acetyloxy-1-(methoxymethyl)-4,6-bis(phenylmethoxy)-4,5-bis(phenylmethoxymethyl)-2,8-dioxabicyclo[3.2.1]octan-3-yl]methyl acetate

C43H48O11 — CID 11018076

IUPAC[(1R,3S,4S,5S,6S,7S)-7-acetyloxy-1-(methoxymethyl)-4,6-bis(phenylmethoxy)-4,5-bis(phenylmethoxymethyl)-2,8-dioxabicyclo[3.2.1]octan-3-yl]methyl acetate
SMILESCOC[C@@]12O[C@@H](COC(C)=O)[C@](COCc3ccccc3)(OCc3ccccc3)[C@@](COCc3ccccc3)(O1)[C@@H](OCc1ccccc1)[C@@H]2OC(C)=O
InChIInChI=1S/C43H48O11/c1-32(44)49-28-38-41(51-27-37-22-14-7-15-23-37,29-47-24-34-16-8-4-9-17-34)42(30-48-25-35-18-10-5-11-19-35)39(50-26-36-20-12-6-13-21-36)40(52-33(2)45)43(53-38,54-42)31-46-3/h4-23,38-40H,24-31H2,1-3H3/t38-,39-,40-,41-,42-,43+/m0/s1
InChIKeyLIMNJRYDVMOOCJ-YATXZJLRSA-N
MW740.85 g/mol
LogP5.97
Rot. Bonds19

About [(1R,3S,4S,5S,6S,7S)-7-acetyloxy-1-(methoxymethyl)-4,6-bis(phenylmethoxy)-4,5-bis(phenylmethoxymethyl)-2,8-dioxabicyclo[3.2.1]octan-3-yl]methyl acetate

[(1R,3S,4S,5S,6S,7S)-7-acetyloxy-1-(methoxymethyl)-4,6-bis(phenylmethoxy)-4,5-bis(phenylmethoxymethyl)-2,8-dioxabicyclo[3.2.1]octan-3-yl]methyl acetate (PubChem CID 11018076) has the molecular formula C43H48O11 and a molecular weight of 740.85 g/mol. Its IUPAC name is [(1R,3S,4S,5S,6S,7S)-7-acetyloxy-1-(methoxymethyl)-4,6-bis(phenylmethoxy)-4,5-bis(phenylmethoxymethyl)-2,8-dioxabicyclo[3.2.1]octan-3-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,3S,4S,5S,6S,7S)-7-acetyloxy-1-(methoxymethyl)-4,6-bis(phenylmethoxy)-4,5-bis(phenylmethoxymethyl)-2,8-dioxabicyclo[3.2.1]octan-3-yl]methyl acetate
PubChem CID11018076
Molecular FormulaC43H48O11
Molecular Weight740.85 g/mol
Exact Mass740.32
IUPAC Name[(1R,3S,4S,5S,6S,7S)-7-acetyloxy-1-(methoxymethyl)-4,6-bis(phenylmethoxy)-4,5-bis(phenylmethoxymethyl)-2,8-dioxabicyclo[3.2.1]octan-3-yl]methyl acetate
SMILESCOC[C@@]12O[C@@H](COC(C)=O)[C@](COCc3ccccc3)(OCc3ccccc3)[C@@](COCc3ccccc3)(O1)[C@@H](OCc1ccccc1)[C@@H]2OC(C)=O
InChIInChI=1S/C43H48O11/c1-32(44)49-28-38-41(51-27-37-22-14-7-15-23-37,29-47-24-34-16-8-4-9-17-34)42(30-48-25-35-18-10-5-11-19-35)39(50-26-36-20-12-6-13-21-36)40(52-33(2)45)43(53-38,54-42)31-46-3/h4-23,38-40H,24-31H2,1-3H3/t38-,39-,40-,41-,42-,43+/m0/s1
InChIKeyLIMNJRYDVMOOCJ-YATXZJLRSA-N
XLogP5.97
TPSA117.21 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500740.85
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze [(1R,3S,4S,5S,6S,7S)-7-acetyloxy-1-(methoxymethyl)-4,6-bis(phenylmethoxy)-4,5-bis(phenylmethoxymethyl)-2,8-dioxabicyclo[3.2.1]octan-3-yl]methyl acetate with MolForge

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Related Compounds

[(1R,3R,4S,5S,6R,7R)-7-acetyloxy-1,5-bis(acetyloxymethyl)-3-ethynyl-4-hydroxy-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octan-4-yl]methyl acetate
CID 11734187
[(1R,3R,4R,5R,6R,7R)-7-acetyloxy-4,6-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,8-dioxabicyclo[3.2.1]octan-3-yl]methyl acetate
CID 102507208
[(2S,3S,4R,5R)-4,5-diacetyloxy-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate
CID 66906843
[(3S,5S)-2-acetyloxy-5-(methylsulfonyloxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 58879645
CID 123841413
CID 123841413
[(5R)-5-acetyl-4-phenylmethoxy-5-(phenylmethoxymethyl)-1,2-oxazolidin-3-yl] acetate
CID 138708722
[(1S,2R,6R,7S,8S,9S,10R,12S,13R)-9-acetyloxy-8-amino-4,4-dimethyl-7-phenylmethoxy-12-(phenylmethoxymethyl)-3,5,11-trioxatetracyclo[6.5.0.02,6.010,12]tridecan-13-yl] acetate
CID 154718177
2-[4,5-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-3-yl]ethyl acetate
CID 23062098
[(2R,3R,4S,5R,6R)-6-phenyl-3,4,5-tris(phenylmethoxy)-6-[[(2R,3R,4R,5S)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 173173026
[4,5,6-triacetyloxy-5-(phenylmethoxymethyl)oxan-2-yl]methyl acetate
CID 123626996
[(2R,3R,4S,5R)-2-acetyloxy-4-phenylmethoxy-5-(phenylmethoxymethyl)-5-(2,2,2-trifluoroethyl)oxolan-3-yl] acetate
CID 169068206
[(2R,3S,4S)-4-acetyloxy-2-[(1S)-1-methylsulfonyloxyethyl]-3-phenylmethoxyoxolan-2-yl]methyl acetate
CID 146028794

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,4S,5S,6S,7S)-7-acetyloxy-1-(methoxymethyl)-4,6-bis(phenylmethoxy)-4,5-bis(phenylmethoxymethyl)-2,8-dioxabicyclo[3.2.1]octan-3-yl]methyl acetate?
The IUPAC name of [(1R,3S,4S,5S,6S,7S)-7-acetyloxy-1-(methoxymethyl)-4,6-bis(phenylmethoxy)-4,5-bis(phenylmethoxymethyl)-2,8-dioxabicyclo[3.2.1]octan-3-yl]methyl acetate (CID 11018076) is [(1R,3S,4S,5S,6S,7S)-7-acetyloxy-1-(methoxymethyl)-4,6-bis(phenylmethoxy)-4,5-bis(phenylmethoxymethyl)-2,8-dioxabicyclo[3.2.1]octan-3-yl]methyl acetate.
What is the SMILES notation for [(1R,3S,4S,5S,6S,7S)-7-acetyloxy-1-(methoxymethyl)-4,6-bis(phenylmethoxy)-4,5-bis(phenylmethoxymethyl)-2,8-dioxabicyclo[3.2.1]octan-3-yl]methyl acetate?
The canonical SMILES for [(1R,3S,4S,5S,6S,7S)-7-acetyloxy-1-(methoxymethyl)-4,6-bis(phenylmethoxy)-4,5-bis(phenylmethoxymethyl)-2,8-dioxabicyclo[3.2.1]octan-3-yl]methyl acetate is COC[C@@]12O[C@@H](COC(C)=O)[C@](COCc3ccccc3)(OCc3ccccc3)[C@@](COCc3ccccc3)(O1)[C@@H](OCc1ccccc1)[C@@H]2OC(C)=O.
What is the InChIKey of [(1R,3S,4S,5S,6S,7S)-7-acetyloxy-1-(methoxymethyl)-4,6-bis(phenylmethoxy)-4,5-bis(phenylmethoxymethyl)-2,8-dioxabicyclo[3.2.1]octan-3-yl]methyl acetate?
The InChIKey is LIMNJRYDVMOOCJ-YATXZJLRSA-N. The full InChI is InChI=1S/C43H48O11/c1-32(44)49-28-38-41(51-27-37-22-14-7-15-23-37,29-47-24-34-16-8-4-9-17-34)42(30-48-25-35-18-10-5-11-19-35)39(50-26-36-20-12-6-13-21-36)40(52-33(2)45)43(53-38,54-42)31-46-3/h4-23,38-40H,24-31H2,1-3H3/t38-,39-,40-,41-,42-,43+/m0/s1.
What are the key properties of [(1R,3S,4S,5S,6S,7S)-7-acetyloxy-1-(methoxymethyl)-4,6-bis(phenylmethoxy)-4,5-bis(phenylmethoxymethyl)-2,8-dioxabicyclo[3.2.1]octan-3-yl]methyl acetate?
[(1R,3S,4S,5S,6S,7S)-7-acetyloxy-1-(methoxymethyl)-4,6-bis(phenylmethoxy)-4,5-bis(phenylmethoxymethyl)-2,8-dioxabicyclo[3.2.1]octan-3-yl]methyl acetate has a molecular weight of 740.85 g/mol, XLogP of 5.97, 19 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,4S,5S,6S,7S)-7-acetyloxy-1-(methoxymethyl)-4,6-bis(phenylmethoxy)-4,5-bis(phenylmethoxymethyl)-2,8-dioxabicyclo[3.2.1]octan-3-yl]methyl acetate is sourced from PubChem (CID 11018076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).