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

C19H30O14 — CID 139967585

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

(Z)-4-[3,3-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propoxy]-4-oxobut-2-enoic acid (PubChem CID 139967585) has the molecular formula C19H30O14 and a molecular weight of 482.44 g/mol. Its IUPAC name is (Z)-4-[3,3-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propoxy]-4-oxobut-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-4-[3,3-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propoxy]-4-oxobut-2-enoic acid
• PubChem CID: 139967585
• Molecular Formula: C19H30O14
• Molecular Weight: 482.44 g/mol
• Exact Mass: 482.16
• IUPAC Name: (Z)-4-[3,3-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propoxy]-4-oxobut-2-enoic acid
• SMILES: O=C(O)/C=C\C(=O)OCCC(C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C19H30O14/c20-5-8-12(25)14(27)16(29)18(32-8)7(3-4-31-11(24)2-1-10(22)23)19-17(30)15(28)13(26)9(6-21)33-19/h1-2,7-9,12-21,25-30H,3-6H2,(H,22,23)/b2-1-/t7?,8-,9-,12-,13-,14+,15+,16-,17-,18?,19?/m1/s1
• InChIKey: DPSPNZMMTRAMHY-DZGSYPPZSA-N
• XLogP: -5.14
• TPSA: 243.90 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	482.44
LogP ≤ 5	-5.14
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[3,3-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propoxy]-4-oxobut-2-enoic acid?

The IUPAC name of (Z)-4-[3,3-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propoxy]-4-oxobut-2-enoic acid (CID 139967585) is (Z)-4-[3,3-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propoxy]-4-oxobut-2-enoic acid.

What is the SMILES notation for (Z)-4-[3,3-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propoxy]-4-oxobut-2-enoic acid?

The canonical SMILES for (Z)-4-[3,3-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propoxy]-4-oxobut-2-enoic acid is O=C(O)/C=C\C(=O)OCCC(C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (Z)-4-[3,3-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propoxy]-4-oxobut-2-enoic acid?

The InChIKey is DPSPNZMMTRAMHY-DZGSYPPZSA-N. The full InChI is InChI=1S/C19H30O14/c20-5-8-12(25)14(27)16(29)18(32-8)7(3-4-31-11(24)2-1-10(22)23)19-17(30)15(28)13(26)9(6-21)33-19/h1-2,7-9,12-21,25-30H,3-6H2,(H,22,23)/b2-1-/t7?,8-,9-,12-,13-,14+,15+,16-,17-,18?,19?/m1/s1.

What are the key properties of (Z)-4-[3,3-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propoxy]-4-oxobut-2-enoic acid?

(Z)-4-[3,3-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propoxy]-4-oxobut-2-enoic acid has a molecular weight of 482.44 g/mol, XLogP of -5.14, 9 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-[3,3-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 139967585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).