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

C20H22O9 — CID 57158629

IUPAC[6-hydroxy-5,5-bis(hydroxymethyl)-3,7-dioxo-4,6-di(prop-2-enoyl)nona-1,8-dien-4-yl] prop-2-enoate
SMILESC=CC(=O)OC(C(=O)C=C)(C(=O)C=C)C(CO)(CO)C(O)(C(=O)C=C)C(=O)C=C
InChIInChI=1S/C20H22O9/c1-6-13(23)19(28,14(24)7-2)18(11-21,12-22)20(15(25)8-3,16(26)9-4)29-17(27)10-5/h6-10,21-22,28H,1-5,11-12H2
InChIKeyXDBAWVCDIOYROK-UHFFFAOYSA-N
MW406.39 g/mol
LogP-0.82
Rot. Bonds14

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

[6-hydroxy-5,5-bis(hydroxymethyl)-3,7-dioxo-4,6-di(prop-2-enoyl)nona-1,8-dien-4-yl] prop-2-enoate (PubChem CID 57158629) has the molecular formula C20H22O9 and a molecular weight of 406.39 g/mol. Its IUPAC name is [6-hydroxy-5,5-bis(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-5,5-bis(hydroxymethyl)-3,7-dioxo-4,6-di(prop-2-enoyl)nona-1,8-dien-4-yl] prop-2-enoate
PubChem CID57158629
Molecular FormulaC20H22O9
Molecular Weight406.39 g/mol
Exact Mass406.13
IUPAC Name[6-hydroxy-5,5-bis(hydroxymethyl)-3,7-dioxo-4,6-di(prop-2-enoyl)nona-1,8-dien-4-yl] prop-2-enoate
SMILESC=CC(=O)OC(C(=O)C=C)(C(=O)C=C)C(CO)(CO)C(O)(C(=O)C=C)C(=O)C=C
InChIInChI=1S/C20H22O9/c1-6-13(23)19(28,14(24)7-2)18(11-21,12-22)20(15(25)8-3,16(26)9-4)29-17(27)10-5/h6-10,21-22,28H,1-5,11-12H2
InChIKeyXDBAWVCDIOYROK-UHFFFAOYSA-N
XLogP-0.82
TPSA155.27 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 5-0.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-hydroxy-5,5-bis(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-5,5-bis(hydroxymethyl)-3,7-dioxo-4,6-di(prop-2-enoyl)nona-1,8-dien-4-yl] prop-2-enoate (CID 57158629) is [6-hydroxy-5,5-bis(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-5,5-bis(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-5,5-bis(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)(CO)C(O)(C(=O)C=C)C(=O)C=C.
What is the InChIKey of [6-hydroxy-5,5-bis(hydroxymethyl)-3,7-dioxo-4,6-di(prop-2-enoyl)nona-1,8-dien-4-yl] prop-2-enoate?
The InChIKey is XDBAWVCDIOYROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O9/c1-6-13(23)19(28,14(24)7-2)18(11-21,12-22)20(15(25)8-3,16(26)9-4)29-17(27)10-5/h6-10,21-22,28H,1-5,11-12H2.
What are the key properties of [6-hydroxy-5,5-bis(hydroxymethyl)-3,7-dioxo-4,6-di(prop-2-enoyl)nona-1,8-dien-4-yl] prop-2-enoate?
[6-hydroxy-5,5-bis(hydroxymethyl)-3,7-dioxo-4,6-di(prop-2-enoyl)nona-1,8-dien-4-yl] prop-2-enoate has a molecular weight of 406.39 g/mol, XLogP of -0.82, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-hydroxy-5,5-bis(hydroxymethyl)-3,7-dioxo-4,6-di(prop-2-enoyl)nona-1,8-dien-4-yl] prop-2-enoate is sourced from PubChem (CID 57158629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).