5-[2-[5-(2-hydroxyethoxycarbonyl)oxolane-2-carbonyl]oxyethoxycarbonyl]oxolane-2-carboxylic acid

C16H22O11 — CID 155790014

IUPAC5-[2-[5-(2-hydroxyethoxycarbonyl)oxolane-2-carbonyl]oxyethoxycarbonyl]oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)OCCOC(=O)C2CCC(C(=O)OCCO)O2)O1
InChIInChI=1S/C16H22O11/c17-5-6-23-14(20)11-3-4-12(27-11)16(22)25-8-7-24-15(21)10-2-1-9(26-10)13(18)19/h9-12,17H,1-8H2,(H,18,19)
InChIKeyRAOQVKABPIJZOR-UHFFFAOYSA-N
MW390.34 g/mol
LogP-1.21
Rot. Bonds9

About 5-[2-[5-(2-hydroxyethoxycarbonyl)oxolane-2-carbonyl]oxyethoxycarbonyl]oxolane-2-carboxylic acid

5-[2-[5-(2-hydroxyethoxycarbonyl)oxolane-2-carbonyl]oxyethoxycarbonyl]oxolane-2-carboxylic acid (PubChem CID 155790014) has the molecular formula C16H22O11 and a molecular weight of 390.34 g/mol. Its IUPAC name is 5-[2-[5-(2-hydroxyethoxycarbonyl)oxolane-2-carbonyl]oxyethoxycarbonyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-[5-(2-hydroxyethoxycarbonyl)oxolane-2-carbonyl]oxyethoxycarbonyl]oxolane-2-carboxylic acid
PubChem CID155790014
Molecular FormulaC16H22O11
Molecular Weight390.34 g/mol
Exact Mass390.12
IUPAC Name5-[2-[5-(2-hydroxyethoxycarbonyl)oxolane-2-carbonyl]oxyethoxycarbonyl]oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)OCCOC(=O)C2CCC(C(=O)OCCO)O2)O1
InChIInChI=1S/C16H22O11/c17-5-6-23-14(20)11-3-4-12(27-11)16(22)25-8-7-24-15(21)10-2-1-9(26-10)13(18)19/h9-12,17H,1-8H2,(H,18,19)
InChIKeyRAOQVKABPIJZOR-UHFFFAOYSA-N
XLogP-1.21
TPSA154.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.34
LogP ≤ 5-1.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-(2-hydroxyethoxycarbonyl)oxolane-2-carbonyl]oxyethoxycarbonyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[2-[5-(2-hydroxyethoxycarbonyl)oxolane-2-carbonyl]oxyethoxycarbonyl]oxolane-2-carboxylic acid (CID 155790014) is 5-[2-[5-(2-hydroxyethoxycarbonyl)oxolane-2-carbonyl]oxyethoxycarbonyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[2-[5-(2-hydroxyethoxycarbonyl)oxolane-2-carbonyl]oxyethoxycarbonyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[2-[5-(2-hydroxyethoxycarbonyl)oxolane-2-carbonyl]oxyethoxycarbonyl]oxolane-2-carboxylic acid is O=C(O)C1CCC(C(=O)OCCOC(=O)C2CCC(C(=O)OCCO)O2)O1.
What is the InChIKey of 5-[2-[5-(2-hydroxyethoxycarbonyl)oxolane-2-carbonyl]oxyethoxycarbonyl]oxolane-2-carboxylic acid?
The InChIKey is RAOQVKABPIJZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O11/c17-5-6-23-14(20)11-3-4-12(27-11)16(22)25-8-7-24-15(21)10-2-1-9(26-10)13(18)19/h9-12,17H,1-8H2,(H,18,19).
What are the key properties of 5-[2-[5-(2-hydroxyethoxycarbonyl)oxolane-2-carbonyl]oxyethoxycarbonyl]oxolane-2-carboxylic acid?
5-[2-[5-(2-hydroxyethoxycarbonyl)oxolane-2-carbonyl]oxyethoxycarbonyl]oxolane-2-carboxylic acid has a molecular weight of 390.34 g/mol, XLogP of -1.21, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[5-(2-hydroxyethoxycarbonyl)oxolane-2-carbonyl]oxyethoxycarbonyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 155790014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).