5-[5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoic acid

C23H42O11 — CID 56776374

IUPAC5-[5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoic acid
SMILESCCC(C)C(CC(O)CC(=O)O)OC(=O)CC(O)CC(OC1OC(CO)C(O)C1O)C(C)CC
InChIInChI=1S/C23H42O11/c1-5-12(3)16(7-14(25)9-19(27)28)32-20(29)10-15(26)8-17(13(4)6-2)33-23-22(31)21(30)18(11-24)34-23/h12-18,21-26,30-31H,5-11H2,1-4H3,(H,27,28)
InChIKeyVQFBAKAPQDNJNU-UHFFFAOYSA-N
MW494.58 g/mol
LogP0.18
Rot. Bonds16

About 5-[5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoic acid

5-[5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoic acid (PubChem CID 56776374) has the molecular formula C23H42O11 and a molecular weight of 494.58 g/mol. Its IUPAC name is 5-[5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoic acid.

Molecular Properties

Compound Name5-[5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoic acid
PubChem CID56776374
Molecular FormulaC23H42O11
Molecular Weight494.58 g/mol
Exact Mass494.27
IUPAC Name5-[5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoic acid
SMILESCCC(C)C(CC(O)CC(=O)O)OC(=O)CC(O)CC(OC1OC(CO)C(O)C1O)C(C)CC
InChIInChI=1S/C23H42O11/c1-5-12(3)16(7-14(25)9-19(27)28)32-20(29)10-15(26)8-17(13(4)6-2)33-23-22(31)21(30)18(11-24)34-23/h12-18,21-26,30-31H,5-11H2,1-4H3,(H,27,28)
InChIKeyVQFBAKAPQDNJNU-UHFFFAOYSA-N
XLogP0.18
TPSA183.21 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.58
LogP ≤ 50.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoic acid?
The IUPAC name of 5-[5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoic acid (CID 56776374) is 5-[5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoic acid.
What is the SMILES notation for 5-[5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoic acid?
The canonical SMILES for 5-[5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoic acid is CCC(C)C(CC(O)CC(=O)O)OC(=O)CC(O)CC(OC1OC(CO)C(O)C1O)C(C)CC.
What is the InChIKey of 5-[5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoic acid?
The InChIKey is VQFBAKAPQDNJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O11/c1-5-12(3)16(7-14(25)9-19(27)28)32-20(29)10-15(26)8-17(13(4)6-2)33-23-22(31)21(30)18(11-24)34-23/h12-18,21-26,30-31H,5-11H2,1-4H3,(H,27,28).
What are the key properties of 5-[5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoic acid?
5-[5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoic acid has a molecular weight of 494.58 g/mol, XLogP of 0.18, 16 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoic acid is sourced from PubChem (CID 56776374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).