[(1S,3S,4R,5R)-3-(2,3-dihydroxypropyl)-1-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] benzoate

C17H20O7 — CID 11035068

IUPAC[(1S,3S,4R,5R)-3-(2,3-dihydroxypropyl)-1-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] benzoate
SMILESO=C(O[C@@H]1[C@@H](CC(O)CO)C[C@]2(O)C[C@H]1OC2=O)c1ccccc1
InChIInChI=1S/C17H20O7/c18-9-12(19)6-11-7-17(22)8-13(23-16(17)21)14(11)24-15(20)10-4-2-1-3-5-10/h1-5,11-14,18-19,22H,6-9H2/t11-,12?,13+,14+,17-/m0/s1
InChIKeyJDQZLSOIKNRZPQ-AJPOZDKGSA-N
MW336.34 g/mol
LogP0.02
Rot. Bonds5

About [(1S,3S,4R,5R)-3-(2,3-dihydroxypropyl)-1-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] benzoate

[(1S,3S,4R,5R)-3-(2,3-dihydroxypropyl)-1-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] benzoate (PubChem CID 11035068) has the molecular formula C17H20O7 and a molecular weight of 336.34 g/mol. Its IUPAC name is [(1S,3S,4R,5R)-3-(2,3-dihydroxypropyl)-1-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] benzoate.

Molecular Properties

Compound Name[(1S,3S,4R,5R)-3-(2,3-dihydroxypropyl)-1-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] benzoate
PubChem CID11035068
Molecular FormulaC17H20O7
Molecular Weight336.34 g/mol
Exact Mass336.12
IUPAC Name[(1S,3S,4R,5R)-3-(2,3-dihydroxypropyl)-1-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] benzoate
SMILESO=C(O[C@@H]1[C@@H](CC(O)CO)C[C@]2(O)C[C@H]1OC2=O)c1ccccc1
InChIInChI=1S/C17H20O7/c18-9-12(19)6-11-7-17(22)8-13(23-16(17)21)14(11)24-15(20)10-4-2-1-3-5-10/h1-5,11-14,18-19,22H,6-9H2/t11-,12?,13+,14+,17-/m0/s1
InChIKeyJDQZLSOIKNRZPQ-AJPOZDKGSA-N
XLogP0.02
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(1S,3S,4R,5R)-3-(2,3-dihydroxypropyl)-1-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] benzoate 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

[(1R,3R,4S,5R)-3-bromo-1-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] benzoate
CID 70020507
[(2R,3R,4S,5S)-4,5,6-tribenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 67432816
[(2R,3R,4S,5R)-4,5,6-tribenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 10841228
[(2R,3S,4S,5R,6S)-4,5,6-tribenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 140969233
methyl benzoate;propane-1,2,3-triol
CID 141209730
(4,5-dibenzoyloxycyclopent-2-en-1-yl) benzoate
CID 12660047
[(2R,3S,4S,5R,6R)-2,3-dibenzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate
CID 141037484
[(2R)-3-benzoyloxy-4,4-difluoro-5-oxooxolan-2-yl]methyl benzoate
CID 45038807
[(5R,6R)-5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate
CID 22831834
[(3aS,5R,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate
CID 51441818
[4,6-dibenzoyloxy-2-(hydroxymethyl)-5-phenylmethoxyoxan-3-yl] benzoate
CID 5063703
[(3aR)-4-(hydroxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 68522348

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4R,5R)-3-(2,3-dihydroxypropyl)-1-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] benzoate?
The IUPAC name of [(1S,3S,4R,5R)-3-(2,3-dihydroxypropyl)-1-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] benzoate (CID 11035068) is [(1S,3S,4R,5R)-3-(2,3-dihydroxypropyl)-1-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] benzoate.
What is the SMILES notation for [(1S,3S,4R,5R)-3-(2,3-dihydroxypropyl)-1-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] benzoate?
The canonical SMILES for [(1S,3S,4R,5R)-3-(2,3-dihydroxypropyl)-1-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] benzoate is O=C(O[C@@H]1[C@@H](CC(O)CO)C[C@]2(O)C[C@H]1OC2=O)c1ccccc1.
What is the InChIKey of [(1S,3S,4R,5R)-3-(2,3-dihydroxypropyl)-1-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] benzoate?
The InChIKey is JDQZLSOIKNRZPQ-AJPOZDKGSA-N. The full InChI is InChI=1S/C17H20O7/c18-9-12(19)6-11-7-17(22)8-13(23-16(17)21)14(11)24-15(20)10-4-2-1-3-5-10/h1-5,11-14,18-19,22H,6-9H2/t11-,12?,13+,14+,17-/m0/s1.
What are the key properties of [(1S,3S,4R,5R)-3-(2,3-dihydroxypropyl)-1-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] benzoate?
[(1S,3S,4R,5R)-3-(2,3-dihydroxypropyl)-1-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] benzoate has a molecular weight of 336.34 g/mol, XLogP of 0.02, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,4R,5R)-3-(2,3-dihydroxypropyl)-1-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] benzoate is sourced from PubChem (CID 11035068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).