2-[2-[11-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-4,8-dihydroxyundecyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid

C25H40O12 — CID 59659626

IUPAC2-[2-[11-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-4,8-dihydroxyundecyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid
SMILESO=C(O)CC1(O)CC(=O)OC(CCCC(O)CCCC(O)CCCC2CC(O)(CC(=O)O)CC(=O)O2)C1
InChIInChI=1S/C25H40O12/c26-16(6-2-8-18-10-24(34,12-20(28)29)14-22(32)36-18)4-1-5-17(27)7-3-9-19-11-25(35,13-21(30)31)15-23(33)37-19/h16-19,26-27,34-35H,1-15H2,(H,28,29)(H,30,31)
InChIKeyMHAYIMJCFOSZGT-UHFFFAOYSA-N
MW532.58 g/mol
LogP1.04
Rot. Bonds16

About 2-[2-[11-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-4,8-dihydroxyundecyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid

2-[2-[11-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-4,8-dihydroxyundecyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid (PubChem CID 59659626) has the molecular formula C25H40O12 and a molecular weight of 532.58 g/mol. Its IUPAC name is 2-[2-[11-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-4,8-dihydroxyundecyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[11-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-4,8-dihydroxyundecyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid
PubChem CID59659626
Molecular FormulaC25H40O12
Molecular Weight532.58 g/mol
Exact Mass532.25
IUPAC Name2-[2-[11-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-4,8-dihydroxyundecyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid
SMILESO=C(O)CC1(O)CC(=O)OC(CCCC(O)CCCC(O)CCCC2CC(O)(CC(=O)O)CC(=O)O2)C1
InChIInChI=1S/C25H40O12/c26-16(6-2-8-18-10-24(34,12-20(28)29)14-22(32)36-18)4-1-5-17(27)7-3-9-19-11-25(35,13-21(30)31)15-23(33)37-19/h16-19,26-27,34-35H,1-15H2,(H,28,29)(H,30,31)
InChIKeyMHAYIMJCFOSZGT-UHFFFAOYSA-N
XLogP1.04
TPSA208.12 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.58
LogP ≤ 51.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 2-[2-[11-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-4,8-dihydroxyundecyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[11-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-4,8-dihydroxyundecyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid?
The IUPAC name of 2-[2-[11-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-4,8-dihydroxyundecyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid (CID 59659626) is 2-[2-[11-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-4,8-dihydroxyundecyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[11-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-4,8-dihydroxyundecyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid?
The canonical SMILES for 2-[2-[11-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-4,8-dihydroxyundecyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid is O=C(O)CC1(O)CC(=O)OC(CCCC(O)CCCC(O)CCCC2CC(O)(CC(=O)O)CC(=O)O2)C1.
What is the InChIKey of 2-[2-[11-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-4,8-dihydroxyundecyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid?
The InChIKey is MHAYIMJCFOSZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O12/c26-16(6-2-8-18-10-24(34,12-20(28)29)14-22(32)36-18)4-1-5-17(27)7-3-9-19-11-25(35,13-21(30)31)15-23(33)37-19/h16-19,26-27,34-35H,1-15H2,(H,28,29)(H,30,31).
What are the key properties of 2-[2-[11-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-4,8-dihydroxyundecyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid?
2-[2-[11-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-4,8-dihydroxyundecyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid has a molecular weight of 532.58 g/mol, XLogP of 1.04, 16 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[11-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-4,8-dihydroxyundecyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid is sourced from PubChem (CID 59659626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).