4-[[(3Z,5R,6S,16S)-5-hydroxy-16-(hydroxymethyl)-2-oxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid

C20H32O8 — CID 142437235

IUPAC4-[[(3Z,5R,6S,16S)-5-hydroxy-16-(hydroxymethyl)-2-oxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)O[C@H]1CCCCCCCCC[C@@H](CO)OC(=O)/C=C\[C@H]1O
InChIInChI=1S/C20H32O8/c21-14-15-8-6-4-2-1-3-5-7-9-17(16(22)10-12-19(25)27-15)28-20(26)13-11-18(23)24/h10,12,15-17,21-22H,1-9,11,13-14H2,(H,23,24)/b12-10-/t15-,16+,17-/m0/s1
InChIKeyVWUDIRRHACQVQE-YWEXICLCSA-N
MW400.47 g/mol
LogP2.11
Rot. Bonds5

About 4-[[(3Z,5R,6S,16S)-5-hydroxy-16-(hydroxymethyl)-2-oxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid

4-[[(3Z,5R,6S,16S)-5-hydroxy-16-(hydroxymethyl)-2-oxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid (PubChem CID 142437235) has the molecular formula C20H32O8 and a molecular weight of 400.47 g/mol. Its IUPAC name is 4-[[(3Z,5R,6S,16S)-5-hydroxy-16-(hydroxymethyl)-2-oxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(3Z,5R,6S,16S)-5-hydroxy-16-(hydroxymethyl)-2-oxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid
PubChem CID142437235
Molecular FormulaC20H32O8
Molecular Weight400.47 g/mol
Exact Mass400.21
IUPAC Name4-[[(3Z,5R,6S,16S)-5-hydroxy-16-(hydroxymethyl)-2-oxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)O[C@H]1CCCCCCCCC[C@@H](CO)OC(=O)/C=C\[C@H]1O
InChIInChI=1S/C20H32O8/c21-14-15-8-6-4-2-1-3-5-7-9-17(16(22)10-12-19(25)27-15)28-20(26)13-11-18(23)24/h10,12,15-17,21-22H,1-9,11,13-14H2,(H,23,24)/b12-10-/t15-,16+,17-/m0/s1
InChIKeyVWUDIRRHACQVQE-YWEXICLCSA-N
XLogP2.11
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3Z,5R,6S,16S)-5-hydroxy-16-(hydroxymethyl)-2-oxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[(3Z,5R,6S,16S)-5-hydroxy-16-(hydroxymethyl)-2-oxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid (CID 142437235) is 4-[[(3Z,5R,6S,16S)-5-hydroxy-16-(hydroxymethyl)-2-oxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(3Z,5R,6S,16S)-5-hydroxy-16-(hydroxymethyl)-2-oxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(3Z,5R,6S,16S)-5-hydroxy-16-(hydroxymethyl)-2-oxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid is O=C(O)CCC(=O)O[C@H]1CCCCCCCCC[C@@H](CO)OC(=O)/C=C\[C@H]1O.
What is the InChIKey of 4-[[(3Z,5R,6S,16S)-5-hydroxy-16-(hydroxymethyl)-2-oxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid?
The InChIKey is VWUDIRRHACQVQE-YWEXICLCSA-N. The full InChI is InChI=1S/C20H32O8/c21-14-15-8-6-4-2-1-3-5-7-9-17(16(22)10-12-19(25)27-15)28-20(26)13-11-18(23)24/h10,12,15-17,21-22H,1-9,11,13-14H2,(H,23,24)/b12-10-/t15-,16+,17-/m0/s1.
What are the key properties of 4-[[(3Z,5R,6S,16S)-5-hydroxy-16-(hydroxymethyl)-2-oxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid?
4-[[(3Z,5R,6S,16S)-5-hydroxy-16-(hydroxymethyl)-2-oxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid has a molecular weight of 400.47 g/mol, XLogP of 2.11, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3Z,5R,6S,16S)-5-hydroxy-16-(hydroxymethyl)-2-oxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid is sourced from PubChem (CID 142437235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).