(4R,5R)-5-[(1R,2R)-3-(dimethylamino)-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxolane-2-carboxylic acid

C11H21NO7 — CID 18604528

IUPAC(4R,5R)-5-[(1R,2R)-3-(dimethylamino)-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxolane-2-carboxylic acid
SMILESCOC1(C(=O)O)C[C@@H](O)[C@H]([C@H](O)[C@H](O)CN(C)C)O1
InChIInChI=1S/C11H21NO7/c1-12(2)5-7(14)8(15)9-6(13)4-11(18-3,19-9)10(16)17/h6-9,13-15H,4-5H2,1-3H3,(H,16,17)/t6-,7-,8-,9-,11?/m1/s1
InChIKeyZSQPZSUQDCTZFU-MJXNYTJMSA-N
MW279.29 g/mol
LogP-2.15
Rot. Bonds6

About (4R,5R)-5-[(1R,2R)-3-(dimethylamino)-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxolane-2-carboxylic acid

(4R,5R)-5-[(1R,2R)-3-(dimethylamino)-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxolane-2-carboxylic acid (PubChem CID 18604528) has the molecular formula C11H21NO7 and a molecular weight of 279.29 g/mol. Its IUPAC name is (4R,5R)-5-[(1R,2R)-3-(dimethylamino)-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxolane-2-carboxylic acid.

Molecular Properties

Compound Name(4R,5R)-5-[(1R,2R)-3-(dimethylamino)-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxolane-2-carboxylic acid
PubChem CID18604528
Molecular FormulaC11H21NO7
Molecular Weight279.29 g/mol
Exact Mass279.13
IUPAC Name(4R,5R)-5-[(1R,2R)-3-(dimethylamino)-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxolane-2-carboxylic acid
SMILESCOC1(C(=O)O)C[C@@H](O)[C@H]([C@H](O)[C@H](O)CN(C)C)O1
InChIInChI=1S/C11H21NO7/c1-12(2)5-7(14)8(15)9-6(13)4-11(18-3,19-9)10(16)17/h6-9,13-15H,4-5H2,1-3H3,(H,16,17)/t6-,7-,8-,9-,11?/m1/s1
InChIKeyZSQPZSUQDCTZFU-MJXNYTJMSA-N
XLogP-2.15
TPSA119.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 5-2.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-[(1R,2R)-3-(dimethylamino)-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxolane-2-carboxylic acid?
The IUPAC name of (4R,5R)-5-[(1R,2R)-3-(dimethylamino)-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxolane-2-carboxylic acid (CID 18604528) is (4R,5R)-5-[(1R,2R)-3-(dimethylamino)-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxolane-2-carboxylic acid.
What is the SMILES notation for (4R,5R)-5-[(1R,2R)-3-(dimethylamino)-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxolane-2-carboxylic acid?
The canonical SMILES for (4R,5R)-5-[(1R,2R)-3-(dimethylamino)-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxolane-2-carboxylic acid is COC1(C(=O)O)C[C@@H](O)[C@H]([C@H](O)[C@H](O)CN(C)C)O1.
What is the InChIKey of (4R,5R)-5-[(1R,2R)-3-(dimethylamino)-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxolane-2-carboxylic acid?
The InChIKey is ZSQPZSUQDCTZFU-MJXNYTJMSA-N. The full InChI is InChI=1S/C11H21NO7/c1-12(2)5-7(14)8(15)9-6(13)4-11(18-3,19-9)10(16)17/h6-9,13-15H,4-5H2,1-3H3,(H,16,17)/t6-,7-,8-,9-,11?/m1/s1.
What are the key properties of (4R,5R)-5-[(1R,2R)-3-(dimethylamino)-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxolane-2-carboxylic acid?
(4R,5R)-5-[(1R,2R)-3-(dimethylamino)-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxolane-2-carboxylic acid has a molecular weight of 279.29 g/mol, XLogP of -2.15, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-[(1R,2R)-3-(dimethylamino)-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxolane-2-carboxylic acid is sourced from PubChem (CID 18604528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).