[6-hydroxy-5-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-5-(hydroxymethyl)-3,7-dioxo-4,6-di(prop-2-enoyl)nona-1,8-dien-4-yl] prop-2-enoate

C25H32O12 — CID 70176040

About [6-hydroxy-5-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-5-(hydroxymethyl)-3,7-dioxo-4,6-di(prop-2-enoyl)nona-1,8-dien-4-yl] prop-2-enoate

[6-hydroxy-5-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-5-(hydroxymethyl)-3,7-dioxo-4,6-di(prop-2-enoyl)nona-1,8-dien-4-yl] prop-2-enoate (PubChem CID 70176040) has the molecular formula C25H32O12 and a molecular weight of 524.52 g/mol. Its IUPAC name is [6-hydroxy-5-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-5-(hydroxymethyl)-3,7-dioxo-4,6-di(prop-2-enoyl)nona-1,8-dien-4-yl] prop-2-enoate.

Molecular Properties

• Compound Name: [6-hydroxy-5-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-5-(hydroxymethyl)-3,7-dioxo-4,6-di(prop-2-enoyl)nona-1,8-dien-4-yl] prop-2-enoate
• PubChem CID: 70176040
• Molecular Formula: C25H32O12
• Molecular Weight: 524.52 g/mol
• Exact Mass: 524.19
• IUPAC Name: [6-hydroxy-5-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-5-(hydroxymethyl)-3,7-dioxo-4,6-di(prop-2-enoyl)nona-1,8-dien-4-yl] prop-2-enoate
• SMILES: C=CC(=O)OC(C(=O)C=C)(C(=O)C=C)C(CO)(COCC(CO)(CO)CO)C(O)(C(=O)C=C)C(=O)C=C
• InChI: InChI=1S/C25H32O12/c1-6-17(30)24(35,18(31)7-2)23(14-29,16-36-15-22(11-26,12-27)13-28)25(19(32)8-3,20(33)9-4)37-21(34)10-5/h6-10,26-29,35H,1-5,11-16H2
• InChIKey: RTFPBAZMWMSFJI-UHFFFAOYSA-N
• XLogP: -1.84
• TPSA: 204.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.52
LogP ≤ 5	-1.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-hydroxy-5-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-5-(hydroxymethyl)-3,7-dioxo-4,6-di(prop-2-enoyl)nona-1,8-dien-4-yl] prop-2-enoate?

The IUPAC name of [6-hydroxy-5-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-5-(hydroxymethyl)-3,7-dioxo-4,6-di(prop-2-enoyl)nona-1,8-dien-4-yl] prop-2-enoate (CID 70176040) is [6-hydroxy-5-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-5-(hydroxymethyl)-3,7-dioxo-4,6-di(prop-2-enoyl)nona-1,8-dien-4-yl] prop-2-enoate.

What is the SMILES notation for [6-hydroxy-5-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-5-(hydroxymethyl)-3,7-dioxo-4,6-di(prop-2-enoyl)nona-1,8-dien-4-yl] prop-2-enoate?

The canonical SMILES for [6-hydroxy-5-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-5-(hydroxymethyl)-3,7-dioxo-4,6-di(prop-2-enoyl)nona-1,8-dien-4-yl] prop-2-enoate is C=CC(=O)OC(C(=O)C=C)(C(=O)C=C)C(CO)(COCC(CO)(CO)CO)C(O)(C(=O)C=C)C(=O)C=C.

What is the InChIKey of [6-hydroxy-5-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-5-(hydroxymethyl)-3,7-dioxo-4,6-di(prop-2-enoyl)nona-1,8-dien-4-yl] prop-2-enoate?

The InChIKey is RTFPBAZMWMSFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O12/c1-6-17(30)24(35,18(31)7-2)23(14-29,16-36-15-22(11-26,12-27)13-28)25(19(32)8-3,20(33)9-4)37-21(34)10-5/h6-10,26-29,35H,1-5,11-16H2.

What are the key properties of [6-hydroxy-5-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-5-(hydroxymethyl)-3,7-dioxo-4,6-di(prop-2-enoyl)nona-1,8-dien-4-yl] prop-2-enoate?

[6-hydroxy-5-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-5-(hydroxymethyl)-3,7-dioxo-4,6-di(prop-2-enoyl)nona-1,8-dien-4-yl] prop-2-enoate has a molecular weight of 524.52 g/mol, XLogP of -1.84, 20 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [6-hydroxy-5-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-5-(hydroxymethyl)-3,7-dioxo-4,6-di(prop-2-enoyl)nona-1,8-dien-4-yl] prop-2-enoate is sourced from PubChem (CID 70176040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).