2-[2-[10-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-2,10-dimethyl-6-oxoundecan-2-yl]-4-hydroxy-6-oxooxan-4-yl]acetic acid

C27H42O11 — CID 23431388

IUPAC2-[2-[10-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-2,10-dimethyl-6-oxoundecan-2-yl]-4-hydroxy-6-oxooxan-4-yl]acetic acid
SMILESCC(C)(CCCC(=O)CCCC(C)(C)C1CC(O)(CC(=O)O)CC(=O)O1)C1CC(O)(CC(=O)O)CC(=O)O1
InChIInChI=1S/C27H42O11/c1-24(2,18-11-26(35,13-20(29)30)15-22(33)37-18)9-5-7-17(28)8-6-10-25(3,4)19-12-27(36,14-21(31)32)16-23(34)38-19/h18-19,35-36H,5-16H2,1-4H3,(H,29,30)(H,31,32)
InChIKeyROUGYDRWXAVHRI-UHFFFAOYSA-N
MW542.62 g/mol
LogP2.77
Rot. Bonds14

About 2-[2-[10-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-2,10-dimethyl-6-oxoundecan-2-yl]-4-hydroxy-6-oxooxan-4-yl]acetic acid

2-[2-[10-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-2,10-dimethyl-6-oxoundecan-2-yl]-4-hydroxy-6-oxooxan-4-yl]acetic acid (PubChem CID 23431388) has the molecular formula C27H42O11 and a molecular weight of 542.62 g/mol. Its IUPAC name is 2-[2-[10-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-2,10-dimethyl-6-oxoundecan-2-yl]-4-hydroxy-6-oxooxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[10-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-2,10-dimethyl-6-oxoundecan-2-yl]-4-hydroxy-6-oxooxan-4-yl]acetic acid
PubChem CID23431388
Molecular FormulaC27H42O11
Molecular Weight542.62 g/mol
Exact Mass542.27
IUPAC Name2-[2-[10-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-2,10-dimethyl-6-oxoundecan-2-yl]-4-hydroxy-6-oxooxan-4-yl]acetic acid
SMILESCC(C)(CCCC(=O)CCCC(C)(C)C1CC(O)(CC(=O)O)CC(=O)O1)C1CC(O)(CC(=O)O)CC(=O)O1
InChIInChI=1S/C27H42O11/c1-24(2,18-11-26(35,13-20(29)30)15-22(33)37-18)9-5-7-17(28)8-6-10-25(3,4)19-12-27(36,14-21(31)32)16-23(34)38-19/h18-19,35-36H,5-16H2,1-4H3,(H,29,30)(H,31,32)
InChIKeyROUGYDRWXAVHRI-UHFFFAOYSA-N
XLogP2.77
TPSA184.73 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.62
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[10-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-2,10-dimethyl-6-oxoundecan-2-yl]-4-hydroxy-6-oxooxan-4-yl]acetic acid?
The IUPAC name of 2-[2-[10-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-2,10-dimethyl-6-oxoundecan-2-yl]-4-hydroxy-6-oxooxan-4-yl]acetic acid (CID 23431388) is 2-[2-[10-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-2,10-dimethyl-6-oxoundecan-2-yl]-4-hydroxy-6-oxooxan-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[10-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-2,10-dimethyl-6-oxoundecan-2-yl]-4-hydroxy-6-oxooxan-4-yl]acetic acid?
The canonical SMILES for 2-[2-[10-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-2,10-dimethyl-6-oxoundecan-2-yl]-4-hydroxy-6-oxooxan-4-yl]acetic acid is CC(C)(CCCC(=O)CCCC(C)(C)C1CC(O)(CC(=O)O)CC(=O)O1)C1CC(O)(CC(=O)O)CC(=O)O1.
What is the InChIKey of 2-[2-[10-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-2,10-dimethyl-6-oxoundecan-2-yl]-4-hydroxy-6-oxooxan-4-yl]acetic acid?
The InChIKey is ROUGYDRWXAVHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O11/c1-24(2,18-11-26(35,13-20(29)30)15-22(33)37-18)9-5-7-17(28)8-6-10-25(3,4)19-12-27(36,14-21(31)32)16-23(34)38-19/h18-19,35-36H,5-16H2,1-4H3,(H,29,30)(H,31,32).
What are the key properties of 2-[2-[10-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-2,10-dimethyl-6-oxoundecan-2-yl]-4-hydroxy-6-oxooxan-4-yl]acetic acid?
2-[2-[10-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-2,10-dimethyl-6-oxoundecan-2-yl]-4-hydroxy-6-oxooxan-4-yl]acetic acid has a molecular weight of 542.62 g/mol, XLogP of 2.77, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[10-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-2,10-dimethyl-6-oxoundecan-2-yl]-4-hydroxy-6-oxooxan-4-yl]acetic acid is sourced from PubChem (CID 23431388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).