5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,6,9-trihydroxy-2,4,6,8-tetramethylnonanoic acid

C21H41NO7 — CID 123522083

IUPAC5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,6,9-trihydroxy-2,4,6,8-tetramethylnonanoic acid
SMILESCC(CO)CC(C)(O)C(OC1CC(N(C)C)CC(C)O1)C(C)C(O)C(C)C(=O)O
InChIInChI=1S/C21H41NO7/c1-12(11-23)10-21(5,27)19(14(3)18(24)15(4)20(25)26)29-17-9-16(22(6)7)8-13(2)28-17/h12-19,23-24,27H,8-11H2,1-7H3,(H,25,26)
InChIKeyTVFNRFZHHNVBNA-UHFFFAOYSA-N
MW419.56 g/mol
LogP1.31
Rot. Bonds11

About 5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,6,9-trihydroxy-2,4,6,8-tetramethylnonanoic acid

5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,6,9-trihydroxy-2,4,6,8-tetramethylnonanoic acid (PubChem CID 123522083) has the molecular formula C21H41NO7 and a molecular weight of 419.56 g/mol. Its IUPAC name is 5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,6,9-trihydroxy-2,4,6,8-tetramethylnonanoic acid.

Molecular Properties

Compound Name5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,6,9-trihydroxy-2,4,6,8-tetramethylnonanoic acid
PubChem CID123522083
Molecular FormulaC21H41NO7
Molecular Weight419.56 g/mol
Exact Mass419.29
IUPAC Name5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,6,9-trihydroxy-2,4,6,8-tetramethylnonanoic acid
SMILESCC(CO)CC(C)(O)C(OC1CC(N(C)C)CC(C)O1)C(C)C(O)C(C)C(=O)O
InChIInChI=1S/C21H41NO7/c1-12(11-23)10-21(5,27)19(14(3)18(24)15(4)20(25)26)29-17-9-16(22(6)7)8-13(2)28-17/h12-19,23-24,27H,8-11H2,1-7H3,(H,25,26)
InChIKeyTVFNRFZHHNVBNA-UHFFFAOYSA-N
XLogP1.31
TPSA119.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.56
LogP ≤ 51.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,6,9-trihydroxy-2,4,6,8-tetramethylnonanoic acid?
The IUPAC name of 5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,6,9-trihydroxy-2,4,6,8-tetramethylnonanoic acid (CID 123522083) is 5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,6,9-trihydroxy-2,4,6,8-tetramethylnonanoic acid.
What is the SMILES notation for 5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,6,9-trihydroxy-2,4,6,8-tetramethylnonanoic acid?
The canonical SMILES for 5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,6,9-trihydroxy-2,4,6,8-tetramethylnonanoic acid is CC(CO)CC(C)(O)C(OC1CC(N(C)C)CC(C)O1)C(C)C(O)C(C)C(=O)O.
What is the InChIKey of 5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,6,9-trihydroxy-2,4,6,8-tetramethylnonanoic acid?
The InChIKey is TVFNRFZHHNVBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41NO7/c1-12(11-23)10-21(5,27)19(14(3)18(24)15(4)20(25)26)29-17-9-16(22(6)7)8-13(2)28-17/h12-19,23-24,27H,8-11H2,1-7H3,(H,25,26).
What are the key properties of 5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,6,9-trihydroxy-2,4,6,8-tetramethylnonanoic acid?
5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,6,9-trihydroxy-2,4,6,8-tetramethylnonanoic acid has a molecular weight of 419.56 g/mol, XLogP of 1.31, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,6,9-trihydroxy-2,4,6,8-tetramethylnonanoic acid is sourced from PubChem (CID 123522083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).