[3-hydroxy-1-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2-[hydroxy-di(prop-2-enoyloxy)methyl]-2-(hydroxymethyl)-3,3-di(prop-2-enoyloxy)propyl] prop-2-enoate

C25H32O17 — CID 141130683

About [3-hydroxy-1-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2-[hydroxy-di(prop-2-enoyloxy)methyl]-2-(hydroxymethyl)-3,3-di(prop-2-enoyloxy)propyl] prop-2-enoate

[3-hydroxy-1-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2-[hydroxy-di(prop-2-enoyloxy)methyl]-2-(hydroxymethyl)-3,3-di(prop-2-enoyloxy)propyl] prop-2-enoate (PubChem CID 141130683) has the molecular formula C25H32O17 and a molecular weight of 604.51 g/mol. Its IUPAC name is [3-hydroxy-1-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2-[hydroxy-di(prop-2-enoyloxy)methyl]-2-(hydroxymethyl)-3,3-di(prop-2-enoyloxy)propyl] prop-2-enoate.

Molecular Properties

• Compound Name: [3-hydroxy-1-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2-[hydroxy-di(prop-2-enoyloxy)methyl]-2-(hydroxymethyl)-3,3-di(prop-2-enoyloxy)propyl] prop-2-enoate
• PubChem CID: 141130683
• Molecular Formula: C25H32O17
• Molecular Weight: 604.51 g/mol
• Exact Mass: 604.16
• IUPAC Name: [3-hydroxy-1-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2-[hydroxy-di(prop-2-enoyloxy)methyl]-2-(hydroxymethyl)-3,3-di(prop-2-enoyloxy)propyl] prop-2-enoate
• SMILES: C=CC(=O)OC(OCC(CO)(CO)CO)C(CO)(C(O)(OC(=O)C=C)OC(=O)C=C)C(O)(OC(=O)C=C)OC(=O)C=C
• InChI: InChI=1S/C25H32O17/c1-6-16(30)38-21(37-15-22(11-26,12-27)13-28)23(14-29,24(35,39-17(31)7-2)40-18(32)8-3)25(36,41-19(33)9-4)42-20(34)10-5/h6-10,21,26-29,35-36H,1-5,11-15H2
• InChIKey: UOKOIYIRNOKULH-UHFFFAOYSA-N
• XLogP: -2.79
• TPSA: 262.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	604.51
LogP ≤ 5	-2.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-1-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2-[hydroxy-di(prop-2-enoyloxy)methyl]-2-(hydroxymethyl)-3,3-di(prop-2-enoyloxy)propyl] prop-2-enoate?

The IUPAC name of [3-hydroxy-1-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2-[hydroxy-di(prop-2-enoyloxy)methyl]-2-(hydroxymethyl)-3,3-di(prop-2-enoyloxy)propyl] prop-2-enoate (CID 141130683) is [3-hydroxy-1-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2-[hydroxy-di(prop-2-enoyloxy)methyl]-2-(hydroxymethyl)-3,3-di(prop-2-enoyloxy)propyl] prop-2-enoate.

What is the SMILES notation for [3-hydroxy-1-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2-[hydroxy-di(prop-2-enoyloxy)methyl]-2-(hydroxymethyl)-3,3-di(prop-2-enoyloxy)propyl] prop-2-enoate?

The canonical SMILES for [3-hydroxy-1-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2-[hydroxy-di(prop-2-enoyloxy)methyl]-2-(hydroxymethyl)-3,3-di(prop-2-enoyloxy)propyl] prop-2-enoate is C=CC(=O)OC(OCC(CO)(CO)CO)C(CO)(C(O)(OC(=O)C=C)OC(=O)C=C)C(O)(OC(=O)C=C)OC(=O)C=C.

What is the InChIKey of [3-hydroxy-1-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2-[hydroxy-di(prop-2-enoyloxy)methyl]-2-(hydroxymethyl)-3,3-di(prop-2-enoyloxy)propyl] prop-2-enoate?

The InChIKey is UOKOIYIRNOKULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O17/c1-6-16(30)38-21(37-15-22(11-26,12-27)13-28)23(14-29,24(35,39-17(31)7-2)40-18(32)8-3)25(36,41-19(33)9-4)42-20(34)10-5/h6-10,21,26-29,35-36H,1-5,11-15H2.

What are the key properties of [3-hydroxy-1-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2-[hydroxy-di(prop-2-enoyloxy)methyl]-2-(hydroxymethyl)-3,3-di(prop-2-enoyloxy)propyl] prop-2-enoate?

[3-hydroxy-1-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2-[hydroxy-di(prop-2-enoyloxy)methyl]-2-(hydroxymethyl)-3,3-di(prop-2-enoyloxy)propyl] prop-2-enoate has a molecular weight of 604.51 g/mol, XLogP of -2.79, 20 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [3-hydroxy-1-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2-[hydroxy-di(prop-2-enoyloxy)methyl]-2-(hydroxymethyl)-3,3-di(prop-2-enoyloxy)propyl] prop-2-enoate is sourced from PubChem (CID 141130683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).