[(1R,4R,5R,6S,7R)-4-hydroxy-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octan-7-yl] benzoate

C20H20O6 — CID 154033717

IUPAC[(1R,4R,5R,6S,7R)-4-hydroxy-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octan-7-yl] benzoate
SMILESO=C(O[C@H]1[C@@H]2OC[C@@H](O)[C@@H](O2)[C@@H]1OCc1ccccc1)c1ccccc1
InChIInChI=1S/C20H20O6/c21-15-12-24-20-18(25-19(22)14-9-5-2-6-10-14)17(16(15)26-20)23-11-13-7-3-1-4-8-13/h1-10,15-18,20-21H,11-12H2/t15-,16-,17+,18-,20-/m1/s1
InChIKeyHALUVIRHTDYZEV-BFMVXSJESA-N
MW356.37 g/mol
LogP1.91
Rot. Bonds5

About [(1R,4R,5R,6S,7R)-4-hydroxy-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octan-7-yl] benzoate

[(1R,4R,5R,6S,7R)-4-hydroxy-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octan-7-yl] benzoate (PubChem CID 154033717) has the molecular formula C20H20O6 and a molecular weight of 356.37 g/mol. Its IUPAC name is [(1R,4R,5R,6S,7R)-4-hydroxy-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octan-7-yl] benzoate.

Molecular Properties

Compound Name[(1R,4R,5R,6S,7R)-4-hydroxy-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octan-7-yl] benzoate
PubChem CID154033717
Molecular FormulaC20H20O6
Molecular Weight356.37 g/mol
Exact Mass356.13
IUPAC Name[(1R,4R,5R,6S,7R)-4-hydroxy-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octan-7-yl] benzoate
SMILESO=C(O[C@H]1[C@@H]2OC[C@@H](O)[C@@H](O2)[C@@H]1OCc1ccccc1)c1ccccc1
InChIInChI=1S/C20H20O6/c21-15-12-24-20-18(25-19(22)14-9-5-2-6-10-14)17(16(15)26-20)23-11-13-7-3-1-4-8-13/h1-10,15-18,20-21H,11-12H2/t15-,16-,17+,18-,20-/m1/s1
InChIKeyHALUVIRHTDYZEV-BFMVXSJESA-N
XLogP1.91
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(1R,4R,5R,6S,7R)-4,6-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octan-7-yl] benzoate
CID 154033714
(1R,4R,5R,6S,7R)-6,7-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octan-4-ol
CID 10947855
[(2S,3R,5S,6R)-2,4,6-trihydroxy-3,5-bis(phenylmethoxy)cyclohexyl] benzoate
CID 71612996
[(2S,3S,5S,6R)-3,4,5-trihydroxy-2,6-bis(phenylmethoxy)cyclohexyl] benzoate
CID 10863559
[(1S,5R,6R,7S,8R,9S)-8-acetyloxy-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
CID 100926196
[(3R,4R,5R,6R)-4,5-dibenzoyloxy-6-phenylmethoxyoxan-3-yl] benzoate
CID 45050684
[(1S,2S,3R,4S,5S,6R)-2-fluoro-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] benzoate
CID 11764800
[(1S,2S,3R,4R,6S)-3-benzoyloxy-2,5-dihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 4-phenylbenzoate
CID 177482281
[(1R,2R,3S,4R,5R)-4-acetyloxy-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate
CID 14033686
[(3S,4R,5R,6R)-4,5-dihydroxy-6-phenylmethoxyoxan-3-yl] benzoate
CID 102458437
(2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl) benzoate
CID 569399
[(3R,6R)-4-benzoyloxy-5-hydroxy-2-methyl-6-phenylmethoxyoxan-3-yl] benzoate
CID 135011829

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,5R,6S,7R)-4-hydroxy-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octan-7-yl] benzoate?
The IUPAC name of [(1R,4R,5R,6S,7R)-4-hydroxy-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octan-7-yl] benzoate (CID 154033717) is [(1R,4R,5R,6S,7R)-4-hydroxy-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octan-7-yl] benzoate.
What is the SMILES notation for [(1R,4R,5R,6S,7R)-4-hydroxy-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octan-7-yl] benzoate?
The canonical SMILES for [(1R,4R,5R,6S,7R)-4-hydroxy-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octan-7-yl] benzoate is O=C(O[C@H]1[C@@H]2OC[C@@H](O)[C@@H](O2)[C@@H]1OCc1ccccc1)c1ccccc1.
What is the InChIKey of [(1R,4R,5R,6S,7R)-4-hydroxy-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octan-7-yl] benzoate?
The InChIKey is HALUVIRHTDYZEV-BFMVXSJESA-N. The full InChI is InChI=1S/C20H20O6/c21-15-12-24-20-18(25-19(22)14-9-5-2-6-10-14)17(16(15)26-20)23-11-13-7-3-1-4-8-13/h1-10,15-18,20-21H,11-12H2/t15-,16-,17+,18-,20-/m1/s1.
What are the key properties of [(1R,4R,5R,6S,7R)-4-hydroxy-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octan-7-yl] benzoate?
[(1R,4R,5R,6S,7R)-4-hydroxy-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octan-7-yl] benzoate has a molecular weight of 356.37 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R,5R,6S,7R)-4-hydroxy-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octan-7-yl] benzoate is sourced from PubChem (CID 154033717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).