6-[[1-acetyl-6-hydroxy-5-(hydroxymethyl)-3,3-dimethyl-2,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-7-yl]oxy]-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxy]oxane-2-carboxylic acid

C22H37NO11 — CID 135255807

IUPAC6-[[1-acetyl-6-hydroxy-5-(hydroxymethyl)-3,3-dimethyl-2,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-7-yl]oxy]-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxy]oxane-2-carboxylic acid
SMILESCC(=O)N1CC(C)(C)C2OC(CO)C(O)C(OC3OC(C(=O)O)C(OC(C)(C)C)C(O)C3O)C21
InChIInChI=1S/C22H37NO11/c1-9(25)23-8-22(5,6)18-11(23)15(12(26)10(7-24)31-18)32-20-14(28)13(27)16(34-21(2,3)4)17(33-20)19(29)30/h10-18,20,24,26-28H,7-8H2,1-6H3,(H,29,30)
InChIKeyFAUVWQGKTQECRF-UHFFFAOYSA-N
MW491.53 g/mol
LogP-1.54
Rot. Bonds5

About 6-[[1-acetyl-6-hydroxy-5-(hydroxymethyl)-3,3-dimethyl-2,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-7-yl]oxy]-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxy]oxane-2-carboxylic acid

6-[[1-acetyl-6-hydroxy-5-(hydroxymethyl)-3,3-dimethyl-2,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-7-yl]oxy]-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxy]oxane-2-carboxylic acid (PubChem CID 135255807) has the molecular formula C22H37NO11 and a molecular weight of 491.53 g/mol. Its IUPAC name is 6-[[1-acetyl-6-hydroxy-5-(hydroxymethyl)-3,3-dimethyl-2,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-7-yl]oxy]-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Name6-[[1-acetyl-6-hydroxy-5-(hydroxymethyl)-3,3-dimethyl-2,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-7-yl]oxy]-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxy]oxane-2-carboxylic acid
PubChem CID135255807
Molecular FormulaC22H37NO11
Molecular Weight491.53 g/mol
Exact Mass491.24
IUPAC Name6-[[1-acetyl-6-hydroxy-5-(hydroxymethyl)-3,3-dimethyl-2,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-7-yl]oxy]-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxy]oxane-2-carboxylic acid
SMILESCC(=O)N1CC(C)(C)C2OC(CO)C(O)C(OC3OC(C(=O)O)C(OC(C)(C)C)C(O)C3O)C21
InChIInChI=1S/C22H37NO11/c1-9(25)23-8-22(5,6)18-11(23)15(12(26)10(7-24)31-18)32-20-14(28)13(27)16(34-21(2,3)4)17(33-20)19(29)30/h10-18,20,24,26-28H,7-8H2,1-6H3,(H,29,30)
InChIKeyFAUVWQGKTQECRF-UHFFFAOYSA-N
XLogP-1.54
TPSA175.45 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.53
LogP ≤ 5-1.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 6-[[1-acetyl-6-hydroxy-5-(hydroxymethyl)-3,3-dimethyl-2,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-7-yl]oxy]-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxy]oxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[1-acetyl-6-hydroxy-5-(hydroxymethyl)-3,3-dimethyl-2,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-7-yl]oxy]-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxy]oxane-2-carboxylic acid?
The IUPAC name of 6-[[1-acetyl-6-hydroxy-5-(hydroxymethyl)-3,3-dimethyl-2,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-7-yl]oxy]-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxy]oxane-2-carboxylic acid (CID 135255807) is 6-[[1-acetyl-6-hydroxy-5-(hydroxymethyl)-3,3-dimethyl-2,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-7-yl]oxy]-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxy]oxane-2-carboxylic acid.
What is the SMILES notation for 6-[[1-acetyl-6-hydroxy-5-(hydroxymethyl)-3,3-dimethyl-2,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-7-yl]oxy]-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxy]oxane-2-carboxylic acid?
The canonical SMILES for 6-[[1-acetyl-6-hydroxy-5-(hydroxymethyl)-3,3-dimethyl-2,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-7-yl]oxy]-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxy]oxane-2-carboxylic acid is CC(=O)N1CC(C)(C)C2OC(CO)C(O)C(OC3OC(C(=O)O)C(OC(C)(C)C)C(O)C3O)C21.
What is the InChIKey of 6-[[1-acetyl-6-hydroxy-5-(hydroxymethyl)-3,3-dimethyl-2,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-7-yl]oxy]-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxy]oxane-2-carboxylic acid?
The InChIKey is FAUVWQGKTQECRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO11/c1-9(25)23-8-22(5,6)18-11(23)15(12(26)10(7-24)31-18)32-20-14(28)13(27)16(34-21(2,3)4)17(33-20)19(29)30/h10-18,20,24,26-28H,7-8H2,1-6H3,(H,29,30).
What are the key properties of 6-[[1-acetyl-6-hydroxy-5-(hydroxymethyl)-3,3-dimethyl-2,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-7-yl]oxy]-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxy]oxane-2-carboxylic acid?
6-[[1-acetyl-6-hydroxy-5-(hydroxymethyl)-3,3-dimethyl-2,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-7-yl]oxy]-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxy]oxane-2-carboxylic acid has a molecular weight of 491.53 g/mol, XLogP of -1.54, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-acetyl-6-hydroxy-5-(hydroxymethyl)-3,3-dimethyl-2,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-7-yl]oxy]-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxy]oxane-2-carboxylic acid is sourced from PubChem (CID 135255807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).