(2R,3R,4R)-4-[5-(methoxymethyl)triazol-1-yl]-3-methyl-2-[(1R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

C14H21N3O7 — CID 131998063

IUPAC(2R,3R,4R)-4-[5-(methoxymethyl)triazol-1-yl]-3-methyl-2-[(1R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCOCc1cnnn1[C@H]1C=C(C(=O)O)O[C@@H]([C@H](O)C(O)CO)[C@@H]1C
InChIInChI=1S/C14H21N3O7/c1-7-9(17-8(6-23-2)4-15-16-17)3-11(14(21)22)24-13(7)12(20)10(19)5-18/h3-4,7,9-10,12-13,18-20H,5-6H2,1-2H3,(H,21,22)/t7-,9+,10?,12-,13-/m1/s1
InChIKeyHACDIRWODYDMIY-SWLDKKFTSA-N
MW343.34 g/mol
LogP-1.32
Rot. Bonds7

About (2R,3R,4R)-4-[5-(methoxymethyl)triazol-1-yl]-3-methyl-2-[(1R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R,3R,4R)-4-[5-(methoxymethyl)triazol-1-yl]-3-methyl-2-[(1R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 131998063) has the molecular formula C14H21N3O7 and a molecular weight of 343.34 g/mol. Its IUPAC name is (2R,3R,4R)-4-[5-(methoxymethyl)triazol-1-yl]-3-methyl-2-[(1R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4R)-4-[5-(methoxymethyl)triazol-1-yl]-3-methyl-2-[(1R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID131998063
Molecular FormulaC14H21N3O7
Molecular Weight343.34 g/mol
Exact Mass343.14
IUPAC Name(2R,3R,4R)-4-[5-(methoxymethyl)triazol-1-yl]-3-methyl-2-[(1R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCOCc1cnnn1[C@H]1C=C(C(=O)O)O[C@@H]([C@H](O)C(O)CO)[C@@H]1C
InChIInChI=1S/C14H21N3O7/c1-7-9(17-8(6-23-2)4-15-16-17)3-11(14(21)22)24-13(7)12(20)10(19)5-18/h3-4,7,9-10,12-13,18-20H,5-6H2,1-2H3,(H,21,22)/t7-,9+,10?,12-,13-/m1/s1
InChIKeyHACDIRWODYDMIY-SWLDKKFTSA-N
XLogP-1.32
TPSA147.16 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 5-1.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2R,3R,4R)-4-[5-(methoxymethyl)triazol-1-yl]-3-methyl-2-[(1R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-4-[5-(methoxymethyl)triazol-1-yl]-3-methyl-2-[(1R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2R,3R,4R)-4-[5-(methoxymethyl)triazol-1-yl]-3-methyl-2-[(1R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 131998063) is (2R,3R,4R)-4-[5-(methoxymethyl)triazol-1-yl]-3-methyl-2-[(1R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2R,3R,4R)-4-[5-(methoxymethyl)triazol-1-yl]-3-methyl-2-[(1R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2R,3R,4R)-4-[5-(methoxymethyl)triazol-1-yl]-3-methyl-2-[(1R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is COCc1cnnn1[C@H]1C=C(C(=O)O)O[C@@H]([C@H](O)C(O)CO)[C@@H]1C.
What is the InChIKey of (2R,3R,4R)-4-[5-(methoxymethyl)triazol-1-yl]-3-methyl-2-[(1R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is HACDIRWODYDMIY-SWLDKKFTSA-N. The full InChI is InChI=1S/C14H21N3O7/c1-7-9(17-8(6-23-2)4-15-16-17)3-11(14(21)22)24-13(7)12(20)10(19)5-18/h3-4,7,9-10,12-13,18-20H,5-6H2,1-2H3,(H,21,22)/t7-,9+,10?,12-,13-/m1/s1.
What are the key properties of (2R,3R,4R)-4-[5-(methoxymethyl)triazol-1-yl]-3-methyl-2-[(1R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2R,3R,4R)-4-[5-(methoxymethyl)triazol-1-yl]-3-methyl-2-[(1R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 343.34 g/mol, XLogP of -1.32, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-4-[5-(methoxymethyl)triazol-1-yl]-3-methyl-2-[(1R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 131998063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).