[(5R,7R,8R)-7-acetyloxy-8-phenylmethoxy-3,6-dioxabicyclo[3.2.1]octan-5-yl]methyl acetate

C18H22O7 — CID 91071180

IUPAC[(5R,7R,8R)-7-acetyloxy-8-phenylmethoxy-3,6-dioxabicyclo[3.2.1]octan-5-yl]methyl acetate
SMILESCC(=O)OC[C@@]12COCC([C@@H](OC(C)=O)O1)[C@H]2OCc1ccccc1
InChIInChI=1S/C18H22O7/c1-12(19)23-11-18-10-21-9-15(17(25-18)24-13(2)20)16(18)22-8-14-6-4-3-5-7-14/h3-7,15-17H,8-11H2,1-2H3/t15?,16-,17+,18-/m1/s1
InChIKeyIUWNPUNIGHWFPN-HQSKLWIPSA-N
MW350.37 g/mol
LogP1.44
Rot. Bonds6

About [(5R,7R,8R)-7-acetyloxy-8-phenylmethoxy-3,6-dioxabicyclo[3.2.1]octan-5-yl]methyl acetate

[(5R,7R,8R)-7-acetyloxy-8-phenylmethoxy-3,6-dioxabicyclo[3.2.1]octan-5-yl]methyl acetate (PubChem CID 91071180) has the molecular formula C18H22O7 and a molecular weight of 350.37 g/mol. Its IUPAC name is [(5R,7R,8R)-7-acetyloxy-8-phenylmethoxy-3,6-dioxabicyclo[3.2.1]octan-5-yl]methyl acetate.

Molecular Properties

Compound Name[(5R,7R,8R)-7-acetyloxy-8-phenylmethoxy-3,6-dioxabicyclo[3.2.1]octan-5-yl]methyl acetate
PubChem CID91071180
Molecular FormulaC18H22O7
Molecular Weight350.37 g/mol
Exact Mass350.14
IUPAC Name[(5R,7R,8R)-7-acetyloxy-8-phenylmethoxy-3,6-dioxabicyclo[3.2.1]octan-5-yl]methyl acetate
SMILESCC(=O)OC[C@@]12COCC([C@@H](OC(C)=O)O1)[C@H]2OCc1ccccc1
InChIInChI=1S/C18H22O7/c1-12(19)23-11-18-10-21-9-15(17(25-18)24-13(2)20)16(18)22-8-14-6-4-3-5-7-14/h3-7,15-17H,8-11H2,1-2H3/t15?,16-,17+,18-/m1/s1
InChIKeyIUWNPUNIGHWFPN-HQSKLWIPSA-N
XLogP1.44
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(5R,7R,8R)-7-acetyloxy-8-phenylmethoxy-3,6-dioxabicyclo[3.2.1]octan-5-yl]methyl acetate with MolForge

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Related Compounds

[(5S,7R,8R)-7-methoxy-8-phenylmethoxy-3,6-dioxabicyclo[3.2.1]octan-5-yl]methanol
CID 59895841
[(2S,3S,4R,5R)-4,5-diacetyloxy-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate
CID 66906843
[3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate
CID 73019389
[(7R,8R)-6-acetyloxy-2-benzyl-8-phenylmethoxy-5-oxa-2-azaspiro[3.4]octan-7-yl] acetate
CID 102183819
[(2R,3R,4R,5S)-5-acetyloxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl acetate
CID 134882849
CID 123841413
CID 123841413
[(2R,3S,4R,5R,6R)-2,6-diacetyloxy-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 11754556
[(2R,3S,4S,5R,6R)-6-acetyloxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 12900869
[3-acetyloxy-2-[4,5-diacetyloxy-6-(4,5,6-triacetyloxyoxan-3-yl)oxyoxan-3-yl]oxy-5-phenylmethoxyoxan-4-yl] acetate
CID 162876511
[(2R,3R,4S,5R)-2-acetyloxy-4-phenylmethoxy-5-(phenylmethoxymethyl)-5-(2,2,2-trifluoroethyl)oxolan-3-yl] acetate
CID 169068206
[(2S,3R,4R,5R)-4,5-diacetyloxy-2-[(2S)-2,3-dihydroxy-1-oxo-1-phenylpropan-2-yl]-3-phenylmethoxyoxolan-2-yl]methyl benzoate
CID 70201682
[(3R)-3-phenylmethoxyoxolan-2-yl] acetate
CID 134857022

Frequently Asked Questions

What is the IUPAC name of [(5R,7R,8R)-7-acetyloxy-8-phenylmethoxy-3,6-dioxabicyclo[3.2.1]octan-5-yl]methyl acetate?
The IUPAC name of [(5R,7R,8R)-7-acetyloxy-8-phenylmethoxy-3,6-dioxabicyclo[3.2.1]octan-5-yl]methyl acetate (CID 91071180) is [(5R,7R,8R)-7-acetyloxy-8-phenylmethoxy-3,6-dioxabicyclo[3.2.1]octan-5-yl]methyl acetate.
What is the SMILES notation for [(5R,7R,8R)-7-acetyloxy-8-phenylmethoxy-3,6-dioxabicyclo[3.2.1]octan-5-yl]methyl acetate?
The canonical SMILES for [(5R,7R,8R)-7-acetyloxy-8-phenylmethoxy-3,6-dioxabicyclo[3.2.1]octan-5-yl]methyl acetate is CC(=O)OC[C@@]12COCC([C@@H](OC(C)=O)O1)[C@H]2OCc1ccccc1.
What is the InChIKey of [(5R,7R,8R)-7-acetyloxy-8-phenylmethoxy-3,6-dioxabicyclo[3.2.1]octan-5-yl]methyl acetate?
The InChIKey is IUWNPUNIGHWFPN-HQSKLWIPSA-N. The full InChI is InChI=1S/C18H22O7/c1-12(19)23-11-18-10-21-9-15(17(25-18)24-13(2)20)16(18)22-8-14-6-4-3-5-7-14/h3-7,15-17H,8-11H2,1-2H3/t15?,16-,17+,18-/m1/s1.
What are the key properties of [(5R,7R,8R)-7-acetyloxy-8-phenylmethoxy-3,6-dioxabicyclo[3.2.1]octan-5-yl]methyl acetate?
[(5R,7R,8R)-7-acetyloxy-8-phenylmethoxy-3,6-dioxabicyclo[3.2.1]octan-5-yl]methyl acetate has a molecular weight of 350.37 g/mol, XLogP of 1.44, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,7R,8R)-7-acetyloxy-8-phenylmethoxy-3,6-dioxabicyclo[3.2.1]octan-5-yl]methyl acetate is sourced from PubChem (CID 91071180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).