[(1R,3R,4R,5R)-1,3-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

C16H16O8 — CID 132820707

IUPAC[(1R,3R,4R,5R)-1,3-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1[C@H](O)C[C@@]2(O)C[C@H]1OC2=O
InChIInChI=1S/C16H16O8/c17-9-3-1-8(5-10(9)18)2-4-13(20)24-14-11(19)6-16(22)7-12(14)23-15(16)21/h1-5,11-12,14,17-19,22H,6-7H2/b4-2+/t11-,12-,14-,16-/m1/s1
InChIKeyBMSNCTFPYHTXGU-QHEBTOHLSA-N
MW336.30 g/mol
LogP-0.17
Rot. Bonds3

About [(1R,3R,4R,5R)-1,3-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

[(1R,3R,4R,5R)-1,3-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 132820707) has the molecular formula C16H16O8 and a molecular weight of 336.30 g/mol. Its IUPAC name is [(1R,3R,4R,5R)-1,3-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(1R,3R,4R,5R)-1,3-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID132820707
Molecular FormulaC16H16O8
Molecular Weight336.30 g/mol
Exact Mass336.08
IUPAC Name[(1R,3R,4R,5R)-1,3-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1[C@H](O)C[C@@]2(O)C[C@H]1OC2=O
InChIInChI=1S/C16H16O8/c17-9-3-1-8(5-10(9)18)2-4-13(20)24-14-11(19)6-16(22)7-12(14)23-15(16)21/h1-5,11-12,14,17-19,22H,6-7H2/b4-2+/t11-,12-,14-,16-/m1/s1
InChIKeyBMSNCTFPYHTXGU-QHEBTOHLSA-N
XLogP-0.17
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.30
LogP ≤ 5-0.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R,3R,4R,5R)-1,3-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 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

[(1S,3R,4R,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 132502624
[(1R,3R,4R,5R)-1,4-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 102210472
[(1R,4R)-1,4-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 123908502
(1S,4R,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylic acid
CID 6325421
trans-(1S,3R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylic acid
CID 5316648
[2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-5-formyl-3,5-dihydroxycyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 142555200
trans-(3S,5S)-1,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxycyclohexane-1-carboxylic acid
CID 132988885
[4-hydroxy-7-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 58413419
[(3R,4S)-4-hydroxy-4-methyl-5-oxooxolan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162870585
(4-hydroxy-4-methyl-5-oxooxolan-3-yl) 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 85405748
(1S,3R,4R,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxy-5-methoxycyclohexane-1-carboxylic acid
CID 102412699
(1S,3S,4R,5R)-5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3,4-trihydroxy-3-methylcyclohexane-1-carboxylic acid
CID 149016762

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4R,5R)-1,3-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The IUPAC name of [(1R,3R,4R,5R)-1,3-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 132820707) is [(1R,3R,4R,5R)-1,3-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.
What is the SMILES notation for [(1R,3R,4R,5R)-1,3-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The canonical SMILES for [(1R,3R,4R,5R)-1,3-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1[C@H](O)C[C@@]2(O)C[C@H]1OC2=O.
What is the InChIKey of [(1R,3R,4R,5R)-1,3-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The InChIKey is BMSNCTFPYHTXGU-QHEBTOHLSA-N. The full InChI is InChI=1S/C16H16O8/c17-9-3-1-8(5-10(9)18)2-4-13(20)24-14-11(19)6-16(22)7-12(14)23-15(16)21/h1-5,11-12,14,17-19,22H,6-7H2/b4-2+/t11-,12-,14-,16-/m1/s1.
What are the key properties of [(1R,3R,4R,5R)-1,3-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
[(1R,3R,4R,5R)-1,3-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 336.30 g/mol, XLogP of -0.17, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4R,5R)-1,3-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 132820707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).