(E,5R,7R)-7-[(E,5R)-5-hydroxyhex-2-enoyl]oxy-5-(methoxymethoxy)-4-oxooct-2-enoic acid

C16H24O8 — CID 10807380

IUPAC(E,5R,7R)-7-[(E,5R)-5-hydroxyhex-2-enoyl]oxy-5-(methoxymethoxy)-4-oxooct-2-enoic acid
SMILESCOCO[C@H](C[C@@H](C)OC(=O)/C=C/C[C@@H](C)O)C(=O)/C=C/C(=O)O
InChIInChI=1S/C16H24O8/c1-11(17)5-4-6-16(21)24-12(2)9-14(23-10-22-3)13(18)7-8-15(19)20/h4,6-8,11-12,14,17H,5,9-10H2,1-3H3,(H,19,20)/b6-4+,8-7+/t11-,12-,14-/m1/s1
InChIKeyVSPJZELMIOGUPA-WOYYAFRCSA-N
MW344.36 g/mol
LogP0.83
Rot. Bonds12

About (E,5R,7R)-7-[(E,5R)-5-hydroxyhex-2-enoyl]oxy-5-(methoxymethoxy)-4-oxooct-2-enoic acid

(E,5R,7R)-7-[(E,5R)-5-hydroxyhex-2-enoyl]oxy-5-(methoxymethoxy)-4-oxooct-2-enoic acid (PubChem CID 10807380) has the molecular formula C16H24O8 and a molecular weight of 344.36 g/mol. Its IUPAC name is (E,5R,7R)-7-[(E,5R)-5-hydroxyhex-2-enoyl]oxy-5-(methoxymethoxy)-4-oxooct-2-enoic acid.

Molecular Properties

Compound Name(E,5R,7R)-7-[(E,5R)-5-hydroxyhex-2-enoyl]oxy-5-(methoxymethoxy)-4-oxooct-2-enoic acid
PubChem CID10807380
Molecular FormulaC16H24O8
Molecular Weight344.36 g/mol
Exact Mass344.15
IUPAC Name(E,5R,7R)-7-[(E,5R)-5-hydroxyhex-2-enoyl]oxy-5-(methoxymethoxy)-4-oxooct-2-enoic acid
SMILESCOCO[C@H](C[C@@H](C)OC(=O)/C=C/C[C@@H](C)O)C(=O)/C=C/C(=O)O
InChIInChI=1S/C16H24O8/c1-11(17)5-4-6-16(21)24-12(2)9-14(23-10-22-3)13(18)7-8-15(19)20/h4,6-8,11-12,14,17H,5,9-10H2,1-3H3,(H,19,20)/b6-4+,8-7+/t11-,12-,14-/m1/s1
InChIKeyVSPJZELMIOGUPA-WOYYAFRCSA-N
XLogP0.83
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E,5R,7R)-7-[(E,5R)-5-hydroxyhex-2-enoyl]oxy-5-(methoxymethoxy)-4-oxooct-2-enoic acid with MolForge

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Related Compounds

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CID 6441867
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(3Z,6R,9Z,12R,14R)-12-hydroxy-6,14-dimethyl-1,7-dioxacyclotetradeca-3,9-diene-2,8,11-trione
CID 102239699
7-(7-Acetyloxy-4-hydroxyoct-2-enoyl)oxy-4-oxooct-2-enoic acid
CID 162848419
(3E,6R,9E,12R,14R)-12-hydroxy-6,14-dimethyl-1,7-dioxacyclotetradeca-3,9-diene-2,8,11-trione
CID 10356400
ethyl 2-(2-hydroxy-5-oxo-2H-pyran-6-yl)acetate
CID 14358753
(E,5S,7R)-7-[(E,5R)-5-hydroxyhex-2-enoyl]oxy-5-(methoxymethoxy)oct-2-enoic acid
CID 11067483
(2r)-6-Hydroxy-2-(ethoxycarbonylmethyl)-2h-pyran-3(6h)-one
CID 14358754
[(2S,5S)-5-(methoxymethoxy)hept-6-en-2-yl] (E,5S)-5-hydroxy-4-oxohex-2-enoate
CID 134842947
(1R,5S)-5-Hydroxy-4-oxocyclohex-2-en-1-yl acetate
CID 135026307
[(5S)-5-hydroxy-4-oxocyclohex-2-en-1-yl] acetate
CID 135026380
(1S,5S)-5-Hydroxy-4-oxocyclohex-2-en-1-yl acetate
CID 135042952

Frequently Asked Questions

What is the IUPAC name of (E,5R,7R)-7-[(E,5R)-5-hydroxyhex-2-enoyl]oxy-5-(methoxymethoxy)-4-oxooct-2-enoic acid?
The IUPAC name of (E,5R,7R)-7-[(E,5R)-5-hydroxyhex-2-enoyl]oxy-5-(methoxymethoxy)-4-oxooct-2-enoic acid (CID 10807380) is (E,5R,7R)-7-[(E,5R)-5-hydroxyhex-2-enoyl]oxy-5-(methoxymethoxy)-4-oxooct-2-enoic acid.
What is the SMILES notation for (E,5R,7R)-7-[(E,5R)-5-hydroxyhex-2-enoyl]oxy-5-(methoxymethoxy)-4-oxooct-2-enoic acid?
The canonical SMILES for (E,5R,7R)-7-[(E,5R)-5-hydroxyhex-2-enoyl]oxy-5-(methoxymethoxy)-4-oxooct-2-enoic acid is COCO[C@H](C[C@@H](C)OC(=O)/C=C/C[C@@H](C)O)C(=O)/C=C/C(=O)O.
What is the InChIKey of (E,5R,7R)-7-[(E,5R)-5-hydroxyhex-2-enoyl]oxy-5-(methoxymethoxy)-4-oxooct-2-enoic acid?
The InChIKey is VSPJZELMIOGUPA-WOYYAFRCSA-N. The full InChI is InChI=1S/C16H24O8/c1-11(17)5-4-6-16(21)24-12(2)9-14(23-10-22-3)13(18)7-8-15(19)20/h4,6-8,11-12,14,17H,5,9-10H2,1-3H3,(H,19,20)/b6-4+,8-7+/t11-,12-,14-/m1/s1.
What are the key properties of (E,5R,7R)-7-[(E,5R)-5-hydroxyhex-2-enoyl]oxy-5-(methoxymethoxy)-4-oxooct-2-enoic acid?
(E,5R,7R)-7-[(E,5R)-5-hydroxyhex-2-enoyl]oxy-5-(methoxymethoxy)-4-oxooct-2-enoic acid has a molecular weight of 344.36 g/mol, XLogP of 0.83, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5R,7R)-7-[(E,5R)-5-hydroxyhex-2-enoyl]oxy-5-(methoxymethoxy)-4-oxooct-2-enoic acid is sourced from PubChem (CID 10807380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).