tris(5-hydroxy-3,6-dioxo-4-prop-2-enoylocta-1,7-dien-4-yl) phosphate

C33H33O16P — CID 139672802

IUPACtris(5-hydroxy-3,6-dioxo-4-prop-2-enoylocta-1,7-dien-4-yl) phosphate
SMILESC=CC(=O)C(O)C(OP(=O)(OC(C(=O)C=C)(C(=O)C=C)C(O)C(=O)C=C)OC(C(=O)C=C)(C(=O)C=C)C(O)C(=O)C=C)(C(=O)C=C)C(=O)C=C
InChIInChI=1S/C33H33O16P/c1-10-19(34)28(43)31(22(37)13-4,23(38)14-5)47-50(46,48-32(24(39)15-6,25(40)16-7)29(44)20(35)11-2)49-33(26(41)17-8,27(42)18-9)30(45)21(36)12-3/h10-18,28-30,43-45H,1-9H2
InChIKeyCWPCIJDQVFRNDJ-UHFFFAOYSA-N
MW716.58 g/mol
LogP0.24
Rot. Bonds27

About tris(5-hydroxy-3,6-dioxo-4-prop-2-enoylocta-1,7-dien-4-yl) phosphate

tris(5-hydroxy-3,6-dioxo-4-prop-2-enoylocta-1,7-dien-4-yl) phosphate (PubChem CID 139672802) has the molecular formula C33H33O16P and a molecular weight of 716.58 g/mol. Its IUPAC name is tris(5-hydroxy-3,6-dioxo-4-prop-2-enoylocta-1,7-dien-4-yl) phosphate.

Molecular Properties

Compound Nametris(5-hydroxy-3,6-dioxo-4-prop-2-enoylocta-1,7-dien-4-yl) phosphate
PubChem CID139672802
Molecular FormulaC33H33O16P
Molecular Weight716.58 g/mol
Exact Mass716.15
IUPAC Nametris(5-hydroxy-3,6-dioxo-4-prop-2-enoylocta-1,7-dien-4-yl) phosphate
SMILESC=CC(=O)C(O)C(OP(=O)(OC(C(=O)C=C)(C(=O)C=C)C(O)C(=O)C=C)OC(C(=O)C=C)(C(=O)C=C)C(O)C(=O)C=C)(C(=O)C=C)C(=O)C=C
InChIInChI=1S/C33H33O16P/c1-10-19(34)28(43)31(22(37)13-4,23(38)14-5)47-50(46,48-32(24(39)15-6,25(40)16-7)29(44)20(35)11-2)49-33(26(41)17-8,27(42)18-9)30(45)21(36)12-3/h10-18,28-30,43-45H,1-9H2
InChIKeyCWPCIJDQVFRNDJ-UHFFFAOYSA-N
XLogP0.24
TPSA259.08 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds27
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.58
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris(5-hydroxy-3,6-dioxo-4-prop-2-enoylocta-1,7-dien-4-yl) phosphate?
The IUPAC name of tris(5-hydroxy-3,6-dioxo-4-prop-2-enoylocta-1,7-dien-4-yl) phosphate (CID 139672802) is tris(5-hydroxy-3,6-dioxo-4-prop-2-enoylocta-1,7-dien-4-yl) phosphate.
What is the SMILES notation for tris(5-hydroxy-3,6-dioxo-4-prop-2-enoylocta-1,7-dien-4-yl) phosphate?
The canonical SMILES for tris(5-hydroxy-3,6-dioxo-4-prop-2-enoylocta-1,7-dien-4-yl) phosphate is C=CC(=O)C(O)C(OP(=O)(OC(C(=O)C=C)(C(=O)C=C)C(O)C(=O)C=C)OC(C(=O)C=C)(C(=O)C=C)C(O)C(=O)C=C)(C(=O)C=C)C(=O)C=C.
What is the InChIKey of tris(5-hydroxy-3,6-dioxo-4-prop-2-enoylocta-1,7-dien-4-yl) phosphate?
The InChIKey is CWPCIJDQVFRNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33O16P/c1-10-19(34)28(43)31(22(37)13-4,23(38)14-5)47-50(46,48-32(24(39)15-6,25(40)16-7)29(44)20(35)11-2)49-33(26(41)17-8,27(42)18-9)30(45)21(36)12-3/h10-18,28-30,43-45H,1-9H2.
What are the key properties of tris(5-hydroxy-3,6-dioxo-4-prop-2-enoylocta-1,7-dien-4-yl) phosphate?
tris(5-hydroxy-3,6-dioxo-4-prop-2-enoylocta-1,7-dien-4-yl) phosphate has a molecular weight of 716.58 g/mol, XLogP of 0.24, 27 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tris(5-hydroxy-3,6-dioxo-4-prop-2-enoylocta-1,7-dien-4-yl) phosphate is sourced from PubChem (CID 139672802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).