(2S,3S,4S,5R,6S)-6-[[(3aR,5R,6R,7R,7aR)-6-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]peroxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C14H21NO12 — CID 101146026

About (2S,3S,4S,5R,6S)-6-[[(3aR,5R,6R,7R,7aR)-6-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]peroxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[[(3aR,5R,6R,7R,7aR)-6-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]peroxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 101146026) has the molecular formula C14H21NO12 and a molecular weight of 395.32 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[[(3aR,5R,6R,7R,7aR)-6-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]peroxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-6-[[(3aR,5R,6R,7R,7aR)-6-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]peroxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 101146026
• Molecular Formula: C14H21NO12
• Molecular Weight: 395.32 g/mol
• Exact Mass: 395.11
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[[(3aR,5R,6R,7R,7aR)-6-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]peroxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CC1=N[C@H]2[C@@H](O1)O[C@H](CO)[C@@H](O)[C@@H]2OO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C14H21NO12/c1-3-15-5-10(6(17)4(2-16)24-13(5)23-3)26-27-14-9(20)7(18)8(19)11(25-14)12(21)22/h4-11,13-14,16-20H,2H2,1H3,(H,21,22)/t4-,5-,6-,7+,8+,9-,10-,11+,13+,14+/m1/s1
• InChIKey: XUGRPVGFRSDWAK-POHNAORISA-N
• XLogP: -3.91
• TPSA: 196.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	395.32
LogP ≤ 5	-3.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[[(3aR,5R,6R,7R,7aR)-6-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]peroxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6S)-6-[[(3aR,5R,6R,7R,7aR)-6-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]peroxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 101146026) is (2S,3S,4S,5R,6S)-6-[[(3aR,5R,6R,7R,7aR)-6-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]peroxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[[(3aR,5R,6R,7R,7aR)-6-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]peroxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6S)-6-[[(3aR,5R,6R,7R,7aR)-6-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]peroxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC1=N[C@H]2[C@@H](O1)O[C@H](CO)[C@@H](O)[C@@H]2OO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (2S,3S,4S,5R,6S)-6-[[(3aR,5R,6R,7R,7aR)-6-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]peroxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is XUGRPVGFRSDWAK-POHNAORISA-N. The full InChI is InChI=1S/C14H21NO12/c1-3-15-5-10(6(17)4(2-16)24-13(5)23-3)26-27-14-9(20)7(18)8(19)11(25-14)12(21)22/h4-11,13-14,16-20H,2H2,1H3,(H,21,22)/t4-,5-,6-,7+,8+,9-,10-,11+,13+,14+/m1/s1.

What are the key properties of (2S,3S,4S,5R,6S)-6-[[(3aR,5R,6R,7R,7aR)-6-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]peroxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6S)-6-[[(3aR,5R,6R,7R,7aR)-6-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]peroxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 395.32 g/mol, XLogP of -3.91, 5 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-6-[[(3aR,5R,6R,7R,7aR)-6-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]peroxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 101146026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).