2-[2-[2-[2-[2-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]ethoxy]ethoxy]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid

C20H30O12 — CID 11271177

IUPAC2-[2-[2-[2-[2-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]ethoxy]ethoxy]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid
SMILESO=C(O)CC1(O)CC(=O)OC(CCOCCOCCC2CC(O)(CC(=O)O)CC(=O)O2)C1
InChIInChI=1S/C20H30O12/c21-15(22)9-19(27)7-13(31-17(25)11-19)1-3-29-5-6-30-4-2-14-8-20(28,10-16(23)24)12-18(26)32-14/h13-14,27-28H,1-12H2,(H,21,22)(H,23,24)
InChIKeyOOWBIXWLTYQAQY-UHFFFAOYSA-N
MW462.45 g/mol
LogP-0.38
Rot. Bonds13

About 2-[2-[2-[2-[2-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]ethoxy]ethoxy]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid

2-[2-[2-[2-[2-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]ethoxy]ethoxy]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid (PubChem CID 11271177) has the molecular formula C20H30O12 and a molecular weight of 462.45 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]ethoxy]ethoxy]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[2-[2-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]ethoxy]ethoxy]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid
PubChem CID11271177
Molecular FormulaC20H30O12
Molecular Weight462.45 g/mol
Exact Mass462.17
IUPAC Name2-[2-[2-[2-[2-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]ethoxy]ethoxy]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid
SMILESO=C(O)CC1(O)CC(=O)OC(CCOCCOCCC2CC(O)(CC(=O)O)CC(=O)O2)C1
InChIInChI=1S/C20H30O12/c21-15(22)9-19(27)7-13(31-17(25)11-19)1-3-29-5-6-30-4-2-14-8-20(28,10-16(23)24)12-18(26)32-14/h13-14,27-28H,1-12H2,(H,21,22)(H,23,24)
InChIKeyOOWBIXWLTYQAQY-UHFFFAOYSA-N
XLogP-0.38
TPSA186.12 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 5-0.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]ethoxy]ethoxy]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid?
The IUPAC name of 2-[2-[2-[2-[2-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]ethoxy]ethoxy]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid (CID 11271177) is 2-[2-[2-[2-[2-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]ethoxy]ethoxy]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[2-[2-[2-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]ethoxy]ethoxy]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid?
The canonical SMILES for 2-[2-[2-[2-[2-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]ethoxy]ethoxy]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid is O=C(O)CC1(O)CC(=O)OC(CCOCCOCCC2CC(O)(CC(=O)O)CC(=O)O2)C1.
What is the InChIKey of 2-[2-[2-[2-[2-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]ethoxy]ethoxy]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid?
The InChIKey is OOWBIXWLTYQAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O12/c21-15(22)9-19(27)7-13(31-17(25)11-19)1-3-29-5-6-30-4-2-14-8-20(28,10-16(23)24)12-18(26)32-14/h13-14,27-28H,1-12H2,(H,21,22)(H,23,24).
What are the key properties of 2-[2-[2-[2-[2-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]ethoxy]ethoxy]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid?
2-[2-[2-[2-[2-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]ethoxy]ethoxy]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid has a molecular weight of 462.45 g/mol, XLogP of -0.38, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[2-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]ethoxy]ethoxy]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid is sourced from PubChem (CID 11271177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).