4-hydroxy-5-(3-methyl-2-oxohexyl)-2-propan-2-yloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

C19H34O9 — CID 59672519

IUPAC4-hydroxy-5-(3-methyl-2-oxohexyl)-2-propan-2-yloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
SMILESCCCC(C)C(=O)CC1C(O)CC(OC(C)C)(C(=O)O)OC1C(O)C(O)CO
InChIInChI=1S/C19H34O9/c1-5-6-11(4)13(21)7-12-14(22)8-19(18(25)26,27-10(2)3)28-17(12)16(24)15(23)9-20/h10-12,14-17,20,22-24H,5-9H2,1-4H3,(H,25,26)
InChIKeyKGROMDSFMSWYJR-UHFFFAOYSA-N
MW406.47 g/mol
LogP0.07
Rot. Bonds11

About 4-hydroxy-5-(3-methyl-2-oxohexyl)-2-propan-2-yloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

4-hydroxy-5-(3-methyl-2-oxohexyl)-2-propan-2-yloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (PubChem CID 59672519) has the molecular formula C19H34O9 and a molecular weight of 406.47 g/mol. Its IUPAC name is 4-hydroxy-5-(3-methyl-2-oxohexyl)-2-propan-2-yloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-5-(3-methyl-2-oxohexyl)-2-propan-2-yloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
PubChem CID59672519
Molecular FormulaC19H34O9
Molecular Weight406.47 g/mol
Exact Mass406.22
IUPAC Name4-hydroxy-5-(3-methyl-2-oxohexyl)-2-propan-2-yloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
SMILESCCCC(C)C(=O)CC1C(O)CC(OC(C)C)(C(=O)O)OC1C(O)C(O)CO
InChIInChI=1S/C19H34O9/c1-5-6-11(4)13(21)7-12-14(22)8-19(18(25)26,27-10(2)3)28-17(12)16(24)15(23)9-20/h10-12,14-17,20,22-24H,5-9H2,1-4H3,(H,25,26)
InChIKeyKGROMDSFMSWYJR-UHFFFAOYSA-N
XLogP0.07
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 50.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-(3-methyl-2-oxohexyl)-2-propan-2-yloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
The IUPAC name of 4-hydroxy-5-(3-methyl-2-oxohexyl)-2-propan-2-yloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (CID 59672519) is 4-hydroxy-5-(3-methyl-2-oxohexyl)-2-propan-2-yloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.
What is the SMILES notation for 4-hydroxy-5-(3-methyl-2-oxohexyl)-2-propan-2-yloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
The canonical SMILES for 4-hydroxy-5-(3-methyl-2-oxohexyl)-2-propan-2-yloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is CCCC(C)C(=O)CC1C(O)CC(OC(C)C)(C(=O)O)OC1C(O)C(O)CO.
What is the InChIKey of 4-hydroxy-5-(3-methyl-2-oxohexyl)-2-propan-2-yloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
The InChIKey is KGROMDSFMSWYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O9/c1-5-6-11(4)13(21)7-12-14(22)8-19(18(25)26,27-10(2)3)28-17(12)16(24)15(23)9-20/h10-12,14-17,20,22-24H,5-9H2,1-4H3,(H,25,26).
What are the key properties of 4-hydroxy-5-(3-methyl-2-oxohexyl)-2-propan-2-yloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
4-hydroxy-5-(3-methyl-2-oxohexyl)-2-propan-2-yloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid has a molecular weight of 406.47 g/mol, XLogP of 0.07, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-(3-methyl-2-oxohexyl)-2-propan-2-yloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is sourced from PubChem (CID 59672519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).