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

C17H20O7 — CID 14033686

IUPAC[(1R,2R,3S,4R,5R)-4-acetyloxy-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](OC(C)=O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C17H20O7/c1-10(18)22-14-13-9-21-17(24-13)16(23-11(2)19)15(14)20-8-12-6-4-3-5-7-12/h3-7,13-17H,8-9H2,1-2H3/t13-,14-,15+,16-,17-/m1/s1
InChIKeyWKEPLATVWYONRE-NQNKBUKLSA-N
MW336.34 g/mol
LogP1.19
Rot. Bonds5

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

[(1R,2R,3S,4R,5R)-4-acetyloxy-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate (PubChem CID 14033686) has the molecular formula C17H20O7 and a molecular weight of 336.34 g/mol. Its IUPAC name is [(1R,2R,3S,4R,5R)-4-acetyloxy-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,3S,4R,5R)-4-acetyloxy-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate
PubChem CID14033686
Molecular FormulaC17H20O7
Molecular Weight336.34 g/mol
Exact Mass336.12
IUPAC Name[(1R,2R,3S,4R,5R)-4-acetyloxy-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](OC(C)=O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C17H20O7/c1-10(18)22-14-13-9-21-17(24-13)16(23-11(2)19)15(14)20-8-12-6-4-3-5-7-12/h3-7,13-17H,8-9H2,1-2H3/t13-,14-,15+,16-,17-/m1/s1
InChIKeyWKEPLATVWYONRE-NQNKBUKLSA-N
XLogP1.19
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(1R,2R,3S,4R,5R)-4-acetyloxy-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-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

2-methoxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 74021074
(1R,2S,3S,4R,5R)-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 12905001
[(1R,2R,3S,4R,5R)-2-acetyloxy-4-benzoyloxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate
CID 101241843
(1R,2R,3R,4R,5R)-3-ethoxy-4-methoxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane
CID 67930823
N-[2,3-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
CID 135067404
2,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-3-carbaldehyde
CID 123219168
[(1R,2S,3S,4R,5R)-3,4-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate
CID 11415002
[(2R,3S,4R,5R,6R)-2,6-diacetyloxy-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 11754556
(2S,3S,4S,5R,6R)-6-[[(1S,2R,3S,4R,5R)-3-acetyloxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,5-dimethoxy-3-(4-oxopentanoyloxy)oxane-2-carboxylic acid
CID 23281558
N-[(1R,2S,3S,4S,5R)-2-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-N-prop-2-enylacetamide
CID 11782562
[(2S,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate
CID 100921481
[(2R,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate
CID 100921480

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4R,5R)-4-acetyloxy-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate?
The IUPAC name of [(1R,2R,3S,4R,5R)-4-acetyloxy-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate (CID 14033686) is [(1R,2R,3S,4R,5R)-4-acetyloxy-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate.
What is the SMILES notation for [(1R,2R,3S,4R,5R)-4-acetyloxy-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate?
The canonical SMILES for [(1R,2R,3S,4R,5R)-4-acetyloxy-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate is CC(=O)O[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](OC(C)=O)[C@@H]1OCc1ccccc1.
What is the InChIKey of [(1R,2R,3S,4R,5R)-4-acetyloxy-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate?
The InChIKey is WKEPLATVWYONRE-NQNKBUKLSA-N. The full InChI is InChI=1S/C17H20O7/c1-10(18)22-14-13-9-21-17(24-13)16(23-11(2)19)15(14)20-8-12-6-4-3-5-7-12/h3-7,13-17H,8-9H2,1-2H3/t13-,14-,15+,16-,17-/m1/s1.
What are the key properties of [(1R,2R,3S,4R,5R)-4-acetyloxy-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate?
[(1R,2R,3S,4R,5R)-4-acetyloxy-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate has a molecular weight of 336.34 g/mol, XLogP of 1.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4R,5R)-4-acetyloxy-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate is sourced from PubChem (CID 14033686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).