(2S,4aR,6R,7R,8R,8aR)-6-(5-aminopentoxy)-7-hydroxy-8-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid

C15H27NO8 — CID 10020716

IUPAC(2S,4aR,6R,7R,8R,8aR)-6-(5-aminopentoxy)-7-hydroxy-8-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid
SMILESCO[C@@H]1[C@@H](O)[C@H](OCCCCCN)O[C@@H]2CO[C@](C)(C(=O)O)O[C@@H]12
InChIInChI=1S/C15H27NO8/c1-15(14(18)19)22-8-9-11(24-15)12(20-2)10(17)13(23-9)21-7-5-3-4-6-16/h9-13,17H,3-8,16H2,1-2H3,(H,18,19)/t9-,10-,11-,12-,13-,15+/m1/s1
InChIKeyCAAOLQHVTKERMH-RWXDJMAFSA-N
MW349.38 g/mol
LogP-0.55
Rot. Bonds8

About (2S,4aR,6R,7R,8R,8aR)-6-(5-aminopentoxy)-7-hydroxy-8-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid

(2S,4aR,6R,7R,8R,8aR)-6-(5-aminopentoxy)-7-hydroxy-8-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid (PubChem CID 10020716) has the molecular formula C15H27NO8 and a molecular weight of 349.38 g/mol. Its IUPAC name is (2S,4aR,6R,7R,8R,8aR)-6-(5-aminopentoxy)-7-hydroxy-8-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4aR,6R,7R,8R,8aR)-6-(5-aminopentoxy)-7-hydroxy-8-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid
PubChem CID10020716
Molecular FormulaC15H27NO8
Molecular Weight349.38 g/mol
Exact Mass349.17
IUPAC Name(2S,4aR,6R,7R,8R,8aR)-6-(5-aminopentoxy)-7-hydroxy-8-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid
SMILESCO[C@@H]1[C@@H](O)[C@H](OCCCCCN)O[C@@H]2CO[C@](C)(C(=O)O)O[C@@H]12
InChIInChI=1S/C15H27NO8/c1-15(14(18)19)22-8-9-11(24-15)12(20-2)10(17)13(23-9)21-7-5-3-4-6-16/h9-13,17H,3-8,16H2,1-2H3,(H,18,19)/t9-,10-,11-,12-,13-,15+/m1/s1
InChIKeyCAAOLQHVTKERMH-RWXDJMAFSA-N
XLogP-0.55
TPSA129.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4aR,6R,7R,8R,8aR)-6-(5-aminopentoxy)-7-hydroxy-8-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid?
The IUPAC name of (2S,4aR,6R,7R,8R,8aR)-6-(5-aminopentoxy)-7-hydroxy-8-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid (CID 10020716) is (2S,4aR,6R,7R,8R,8aR)-6-(5-aminopentoxy)-7-hydroxy-8-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid.
What is the SMILES notation for (2S,4aR,6R,7R,8R,8aR)-6-(5-aminopentoxy)-7-hydroxy-8-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid?
The canonical SMILES for (2S,4aR,6R,7R,8R,8aR)-6-(5-aminopentoxy)-7-hydroxy-8-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid is CO[C@@H]1[C@@H](O)[C@H](OCCCCCN)O[C@@H]2CO[C@](C)(C(=O)O)O[C@@H]12.
What is the InChIKey of (2S,4aR,6R,7R,8R,8aR)-6-(5-aminopentoxy)-7-hydroxy-8-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid?
The InChIKey is CAAOLQHVTKERMH-RWXDJMAFSA-N. The full InChI is InChI=1S/C15H27NO8/c1-15(14(18)19)22-8-9-11(24-15)12(20-2)10(17)13(23-9)21-7-5-3-4-6-16/h9-13,17H,3-8,16H2,1-2H3,(H,18,19)/t9-,10-,11-,12-,13-,15+/m1/s1.
What are the key properties of (2S,4aR,6R,7R,8R,8aR)-6-(5-aminopentoxy)-7-hydroxy-8-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid?
(2S,4aR,6R,7R,8R,8aR)-6-(5-aminopentoxy)-7-hydroxy-8-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid has a molecular weight of 349.38 g/mol, XLogP of -0.55, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,6R,7R,8R,8aR)-6-(5-aminopentoxy)-7-hydroxy-8-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid is sourced from PubChem (CID 10020716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).