[5-hydroxy-2-(hydroxymethyl)-2-(3-hydroxypropanoyl)-3-oxopentyl] acetate

C11H18O7 — CID 88990180

IUPAC[5-hydroxy-2-(hydroxymethyl)-2-(3-hydroxypropanoyl)-3-oxopentyl] acetate
SMILESCC(=O)OCC(CO)(C(=O)CCO)C(=O)CCO
InChIInChI=1S/C11H18O7/c1-8(15)18-7-11(6-14,9(16)2-4-12)10(17)3-5-13/h12-14H,2-7H2,1H3
InChIKeyNSEJFUIUSVUUBH-UHFFFAOYSA-N
MW262.26 g/mol
LogP-1.57
Rot. Bonds9

About [5-hydroxy-2-(hydroxymethyl)-2-(3-hydroxypropanoyl)-3-oxopentyl] acetate

[5-hydroxy-2-(hydroxymethyl)-2-(3-hydroxypropanoyl)-3-oxopentyl] acetate (PubChem CID 88990180) has the molecular formula C11H18O7 and a molecular weight of 262.26 g/mol. Its IUPAC name is [5-hydroxy-2-(hydroxymethyl)-2-(3-hydroxypropanoyl)-3-oxopentyl] acetate.

Molecular Properties

Compound Name[5-hydroxy-2-(hydroxymethyl)-2-(3-hydroxypropanoyl)-3-oxopentyl] acetate
PubChem CID88990180
Molecular FormulaC11H18O7
Molecular Weight262.26 g/mol
Exact Mass262.11
IUPAC Name[5-hydroxy-2-(hydroxymethyl)-2-(3-hydroxypropanoyl)-3-oxopentyl] acetate
SMILESCC(=O)OCC(CO)(C(=O)CCO)C(=O)CCO
InChIInChI=1S/C11H18O7/c1-8(15)18-7-11(6-14,9(16)2-4-12)10(17)3-5-13/h12-14H,2-7H2,1H3
InChIKeyNSEJFUIUSVUUBH-UHFFFAOYSA-N
XLogP-1.57
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 5-1.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-2-(hydroxymethyl)-2-(3-hydroxypropanoyl)-3-oxopentyl] acetate?
The IUPAC name of [5-hydroxy-2-(hydroxymethyl)-2-(3-hydroxypropanoyl)-3-oxopentyl] acetate (CID 88990180) is [5-hydroxy-2-(hydroxymethyl)-2-(3-hydroxypropanoyl)-3-oxopentyl] acetate.
What is the SMILES notation for [5-hydroxy-2-(hydroxymethyl)-2-(3-hydroxypropanoyl)-3-oxopentyl] acetate?
The canonical SMILES for [5-hydroxy-2-(hydroxymethyl)-2-(3-hydroxypropanoyl)-3-oxopentyl] acetate is CC(=O)OCC(CO)(C(=O)CCO)C(=O)CCO.
What is the InChIKey of [5-hydroxy-2-(hydroxymethyl)-2-(3-hydroxypropanoyl)-3-oxopentyl] acetate?
The InChIKey is NSEJFUIUSVUUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O7/c1-8(15)18-7-11(6-14,9(16)2-4-12)10(17)3-5-13/h12-14H,2-7H2,1H3.
What are the key properties of [5-hydroxy-2-(hydroxymethyl)-2-(3-hydroxypropanoyl)-3-oxopentyl] acetate?
[5-hydroxy-2-(hydroxymethyl)-2-(3-hydroxypropanoyl)-3-oxopentyl] acetate has a molecular weight of 262.26 g/mol, XLogP of -1.57, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-2-(hydroxymethyl)-2-(3-hydroxypropanoyl)-3-oxopentyl] acetate is sourced from PubChem (CID 88990180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).