(2,3-dihydroxy-2-methoxyhex-5-enoyl) 2,3-dihydroxy-2-methoxyhex-5-enoate

C14H22O9 — CID 88836876

IUPAC(2,3-dihydroxy-2-methoxyhex-5-enoyl) 2,3-dihydroxy-2-methoxyhex-5-enoate
SMILESC=CCC(O)C(O)(OC)C(=O)OC(=O)C(O)(OC)C(O)CC=C
InChIInChI=1S/C14H22O9/c1-5-7-9(15)13(19,21-3)11(17)23-12(18)14(20,22-4)10(16)8-6-2/h5-6,9-10,15-16,19-20H,1-2,7-8H2,3-4H3
InChIKeyJYFYLYKXPZSOGQ-UHFFFAOYSA-N
MW334.32 g/mol
LogP-1.40
Rot. Bonds10

About (2,3-dihydroxy-2-methoxyhex-5-enoyl) 2,3-dihydroxy-2-methoxyhex-5-enoate

(2,3-dihydroxy-2-methoxyhex-5-enoyl) 2,3-dihydroxy-2-methoxyhex-5-enoate (PubChem CID 88836876) has the molecular formula C14H22O9 and a molecular weight of 334.32 g/mol. Its IUPAC name is (2,3-dihydroxy-2-methoxyhex-5-enoyl) 2,3-dihydroxy-2-methoxyhex-5-enoate.

Molecular Properties

Compound Name(2,3-dihydroxy-2-methoxyhex-5-enoyl) 2,3-dihydroxy-2-methoxyhex-5-enoate
PubChem CID88836876
Molecular FormulaC14H22O9
Molecular Weight334.32 g/mol
Exact Mass334.13
IUPAC Name(2,3-dihydroxy-2-methoxyhex-5-enoyl) 2,3-dihydroxy-2-methoxyhex-5-enoate
SMILESC=CCC(O)C(O)(OC)C(=O)OC(=O)C(O)(OC)C(O)CC=C
InChIInChI=1S/C14H22O9/c1-5-7-9(15)13(19,21-3)11(17)23-12(18)14(20,22-4)10(16)8-6-2/h5-6,9-10,15-16,19-20H,1-2,7-8H2,3-4H3
InChIKeyJYFYLYKXPZSOGQ-UHFFFAOYSA-N
XLogP-1.40
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 5-1.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3-dihydroxy-2-methoxyhex-5-enoyl) 2,3-dihydroxy-2-methoxyhex-5-enoate?
The IUPAC name of (2,3-dihydroxy-2-methoxyhex-5-enoyl) 2,3-dihydroxy-2-methoxyhex-5-enoate (CID 88836876) is (2,3-dihydroxy-2-methoxyhex-5-enoyl) 2,3-dihydroxy-2-methoxyhex-5-enoate.
What is the SMILES notation for (2,3-dihydroxy-2-methoxyhex-5-enoyl) 2,3-dihydroxy-2-methoxyhex-5-enoate?
The canonical SMILES for (2,3-dihydroxy-2-methoxyhex-5-enoyl) 2,3-dihydroxy-2-methoxyhex-5-enoate is C=CCC(O)C(O)(OC)C(=O)OC(=O)C(O)(OC)C(O)CC=C.
What is the InChIKey of (2,3-dihydroxy-2-methoxyhex-5-enoyl) 2,3-dihydroxy-2-methoxyhex-5-enoate?
The InChIKey is JYFYLYKXPZSOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O9/c1-5-7-9(15)13(19,21-3)11(17)23-12(18)14(20,22-4)10(16)8-6-2/h5-6,9-10,15-16,19-20H,1-2,7-8H2,3-4H3.
What are the key properties of (2,3-dihydroxy-2-methoxyhex-5-enoyl) 2,3-dihydroxy-2-methoxyhex-5-enoate?
(2,3-dihydroxy-2-methoxyhex-5-enoyl) 2,3-dihydroxy-2-methoxyhex-5-enoate has a molecular weight of 334.32 g/mol, XLogP of -1.40, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dihydroxy-2-methoxyhex-5-enoyl) 2,3-dihydroxy-2-methoxyhex-5-enoate is sourced from PubChem (CID 88836876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).