(Z)-3-(3-methylphenyl)-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-2-enoic acid

C16H20O8 — CID 56959376

IUPAC(Z)-3-(3-methylphenyl)-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-2-enoic acid
SMILESCc1cccc(/C=C(\O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(=O)O)c1
InChIInChI=1S/C16H20O8/c1-8-3-2-4-9(5-8)6-10(15(21)22)23-16-14(20)13(19)12(18)11(7-17)24-16/h2-6,11-14,16-20H,7H2,1H3,(H,21,22)/b10-6-/t11-,12-,13+,14-,16-/m0/s1
InChIKeyNMPYYTUHIFEHKX-NGCHCYCOSA-N
MW340.33 g/mol
LogP-0.76
Rot. Bonds5

About (Z)-3-(3-methylphenyl)-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-2-enoic acid

(Z)-3-(3-methylphenyl)-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-2-enoic acid (PubChem CID 56959376) has the molecular formula C16H20O8 and a molecular weight of 340.33 g/mol. Its IUPAC name is (Z)-3-(3-methylphenyl)-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(3-methylphenyl)-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-2-enoic acid
PubChem CID56959376
Molecular FormulaC16H20O8
Molecular Weight340.33 g/mol
Exact Mass340.12
IUPAC Name(Z)-3-(3-methylphenyl)-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-2-enoic acid
SMILESCc1cccc(/C=C(\O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(=O)O)c1
InChIInChI=1S/C16H20O8/c1-8-3-2-4-9(5-8)6-10(15(21)22)23-16-14(20)13(19)12(18)11(7-17)24-16/h2-6,11-14,16-20H,7H2,1H3,(H,21,22)/b10-6-/t11-,12-,13+,14-,16-/m0/s1
InChIKeyNMPYYTUHIFEHKX-NGCHCYCOSA-N
XLogP-0.76
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 5-0.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-3-(3-methylphenyl)-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-2-enoic acid 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

(Z)-3-(4-methoxyphenyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-2-enoic acid
CID 14464662
(E)-3-(2-nitrophenyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-2-enoic acid
CID 66980278
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,6-dimethylbenzoate
CID 165356002
[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] benzoate
CID 90897756
[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 3-phenylprop-2-enoate
CID 162906793
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] benzoate;dihydrochloride
CID 174926866
[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] 4-methylbenzoate
CID 174674643
[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] benzoate
CID 4129755
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2R)-2-phenylpropanoate
CID 10358137
[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 15939568
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,3-dimethoxy-3-phenylprop-2-enoate
CID 155658949
2-(hydroxymethyl)-6-(3-methylphenyl)oxane-3,4,5-triol
CID 123471125

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-methylphenyl)-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-2-enoic acid?
The IUPAC name of (Z)-3-(3-methylphenyl)-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-2-enoic acid (CID 56959376) is (Z)-3-(3-methylphenyl)-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-2-enoic acid.
What is the SMILES notation for (Z)-3-(3-methylphenyl)-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-2-enoic acid?
The canonical SMILES for (Z)-3-(3-methylphenyl)-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-2-enoic acid is Cc1cccc(/C=C(\O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(=O)O)c1.
What is the InChIKey of (Z)-3-(3-methylphenyl)-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-2-enoic acid?
The InChIKey is NMPYYTUHIFEHKX-NGCHCYCOSA-N. The full InChI is InChI=1S/C16H20O8/c1-8-3-2-4-9(5-8)6-10(15(21)22)23-16-14(20)13(19)12(18)11(7-17)24-16/h2-6,11-14,16-20H,7H2,1H3,(H,21,22)/b10-6-/t11-,12-,13+,14-,16-/m0/s1.
What are the key properties of (Z)-3-(3-methylphenyl)-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-2-enoic acid?
(Z)-3-(3-methylphenyl)-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-2-enoic acid has a molecular weight of 340.33 g/mol, XLogP of -0.76, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-methylphenyl)-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-2-enoic acid is sourced from PubChem (CID 56959376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).