(E)-1-[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-phenylprop-2-en-1-one

C21H28O12 — CID 141111032

IUPAC(E)-1-[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)[C@@]1(OC2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H28O12/c22-8-12-15(26)17(28)19(30)21(32-12,14(25)7-6-11-4-2-1-3-5-11)33-20(10-24)18(29)16(27)13(9-23)31-20/h1-7,12-13,15-19,22-24,26-30H,8-10H2/b7-6+/t12-,13-,15-,16-,17+,18+,19-,20?,21+/m1/s1
InChIKeyGWTZHJZJNBCEIU-WLFJQQNKSA-N
MW472.44 g/mol
LogP-3.74
Rot. Bonds8

About (E)-1-[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-phenylprop-2-en-1-one

(E)-1-[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-phenylprop-2-en-1-one (PubChem CID 141111032) has the molecular formula C21H28O12 and a molecular weight of 472.44 g/mol. Its IUPAC name is (E)-1-[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-phenylprop-2-en-1-one
PubChem CID141111032
Molecular FormulaC21H28O12
Molecular Weight472.44 g/mol
Exact Mass472.16
IUPAC Name(E)-1-[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)[C@@]1(OC2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H28O12/c22-8-12-15(26)17(28)19(30)21(32-12,14(25)7-6-11-4-2-1-3-5-11)33-20(10-24)18(29)16(27)13(9-23)31-20/h1-7,12-13,15-19,22-24,26-30H,8-10H2/b7-6+/t12-,13-,15-,16-,17+,18+,19-,20?,21+/m1/s1
InChIKeyGWTZHJZJNBCEIU-WLFJQQNKSA-N
XLogP-3.74
TPSA206.60 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500472.44
LogP ≤ 5-3.74
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-phenylprop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-phenylprop-2-en-1-one (CID 141111032) is (E)-1-[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-phenylprop-2-en-1-one is O=C(/C=C/c1ccccc1)[C@@]1(OC2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (E)-1-[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-phenylprop-2-en-1-one?
The InChIKey is GWTZHJZJNBCEIU-WLFJQQNKSA-N. The full InChI is InChI=1S/C21H28O12/c22-8-12-15(26)17(28)19(30)21(32-12,14(25)7-6-11-4-2-1-3-5-11)33-20(10-24)18(29)16(27)13(9-23)31-20/h1-7,12-13,15-19,22-24,26-30H,8-10H2/b7-6+/t12-,13-,15-,16-,17+,18+,19-,20?,21+/m1/s1.
What are the key properties of (E)-1-[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-phenylprop-2-en-1-one?
(E)-1-[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-phenylprop-2-en-1-one has a molecular weight of 472.44 g/mol, XLogP of -3.74, 8 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 141111032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).