(2R,3R,6R)-3-acetamido-6-propan-2-yloxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-carboxylic acid

C14H23NO8 — CID 162652298

IUPAC(2R,3R,6R)-3-acetamido-6-propan-2-yloxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-carboxylic acid
SMILESCC(=O)N[C@@H]1C=C[C@](OC(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO
InChIInChI=1S/C14H23NO8/c1-7(2)22-14(13(20)21)5-4-9(15-8(3)17)12(23-14)11(19)10(18)6-16/h4-5,7,9-12,16,18-19H,6H2,1-3H3,(H,15,17)(H,20,21)/t9-,10-,11-,12-,14-/m1/s1
InChIKeyNQCKPHTYTDMBIF-CBLPJQPBSA-N
MW333.34 g/mol
LogP-1.63
Rot. Bonds7

About (2R,3R,6R)-3-acetamido-6-propan-2-yloxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-carboxylic acid

(2R,3R,6R)-3-acetamido-6-propan-2-yloxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-carboxylic acid (PubChem CID 162652298) has the molecular formula C14H23NO8 and a molecular weight of 333.34 g/mol. Its IUPAC name is (2R,3R,6R)-3-acetamido-6-propan-2-yloxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,6R)-3-acetamido-6-propan-2-yloxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-carboxylic acid
PubChem CID162652298
Molecular FormulaC14H23NO8
Molecular Weight333.34 g/mol
Exact Mass333.14
IUPAC Name(2R,3R,6R)-3-acetamido-6-propan-2-yloxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-carboxylic acid
SMILESCC(=O)N[C@@H]1C=C[C@](OC(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO
InChIInChI=1S/C14H23NO8/c1-7(2)22-14(13(20)21)5-4-9(15-8(3)17)12(23-14)11(19)10(18)6-16/h4-5,7,9-12,16,18-19H,6H2,1-3H3,(H,15,17)(H,20,21)/t9-,10-,11-,12-,14-/m1/s1
InChIKeyNQCKPHTYTDMBIF-CBLPJQPBSA-N
XLogP-1.63
TPSA145.55 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 5-1.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,6R)-3-acetamido-6-propan-2-yloxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-carboxylic acid?
The IUPAC name of (2R,3R,6R)-3-acetamido-6-propan-2-yloxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-carboxylic acid (CID 162652298) is (2R,3R,6R)-3-acetamido-6-propan-2-yloxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-carboxylic acid.
What is the SMILES notation for (2R,3R,6R)-3-acetamido-6-propan-2-yloxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-carboxylic acid?
The canonical SMILES for (2R,3R,6R)-3-acetamido-6-propan-2-yloxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-carboxylic acid is CC(=O)N[C@@H]1C=C[C@](OC(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3R,6R)-3-acetamido-6-propan-2-yloxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-carboxylic acid?
The InChIKey is NQCKPHTYTDMBIF-CBLPJQPBSA-N. The full InChI is InChI=1S/C14H23NO8/c1-7(2)22-14(13(20)21)5-4-9(15-8(3)17)12(23-14)11(19)10(18)6-16/h4-5,7,9-12,16,18-19H,6H2,1-3H3,(H,15,17)(H,20,21)/t9-,10-,11-,12-,14-/m1/s1.
What are the key properties of (2R,3R,6R)-3-acetamido-6-propan-2-yloxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-carboxylic acid?
(2R,3R,6R)-3-acetamido-6-propan-2-yloxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-carboxylic acid has a molecular weight of 333.34 g/mol, XLogP of -1.63, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,6R)-3-acetamido-6-propan-2-yloxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-carboxylic acid is sourced from PubChem (CID 162652298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).