2-[5-amino-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;5,5-dimethyl-2-methylidenecyclohexane-1,3-dione

C22H37NO11 — CID 143537859

About 2-[5-amino-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;5,5-dimethyl-2-methylidenecyclohexane-1,3-dione

2-[5-amino-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;5,5-dimethyl-2-methylidenecyclohexane-1,3-dione (PubChem CID 143537859) has the molecular formula C22H37NO11 and a molecular weight of 491.53 g/mol. Its IUPAC name is 2-[5-amino-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;5,5-dimethyl-2-methylidenecyclohexane-1,3-dione.

Molecular Properties

• Compound Name: 2-[5-amino-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;5,5-dimethyl-2-methylidenecyclohexane-1,3-dione
• PubChem CID: 143537859
• Molecular Formula: C22H37NO11
• Molecular Weight: 491.53 g/mol
• Exact Mass: 491.24
• IUPAC Name: 2-[5-amino-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;5,5-dimethyl-2-methylidenecyclohexane-1,3-dione
• SMILES: C=C1C(=O)CC(C)(C)CC1=O.CC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1N
• InChI: InChI=1S/C13H25NO9.C9H12O2/c1-4-7(14)9(18)12(6(3-16)21-4)23-13-11(20)10(19)8(17)5(2-15)22-13;1-6-7(10)4-9(2,3)5-8(6)11/h4-13,15-20H,2-3,14H2,1H3;1,4-5H2,2-3H3
• InChIKey: BYLJKNQIQIYDBB-UHFFFAOYSA-N
• XLogP: -2.86
• TPSA: 209.23 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	491.53
LogP ≤ 5	-2.86
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;5,5-dimethyl-2-methylidenecyclohexane-1,3-dione?

The IUPAC name of 2-[5-amino-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;5,5-dimethyl-2-methylidenecyclohexane-1,3-dione (CID 143537859) is 2-[5-amino-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;5,5-dimethyl-2-methylidenecyclohexane-1,3-dione.

What is the SMILES notation for 2-[5-amino-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;5,5-dimethyl-2-methylidenecyclohexane-1,3-dione?

The canonical SMILES for 2-[5-amino-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;5,5-dimethyl-2-methylidenecyclohexane-1,3-dione is C=C1C(=O)CC(C)(C)CC1=O.CC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1N.

What is the InChIKey of 2-[5-amino-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;5,5-dimethyl-2-methylidenecyclohexane-1,3-dione?

The InChIKey is BYLJKNQIQIYDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO9.C9H12O2/c1-4-7(14)9(18)12(6(3-16)21-4)23-13-11(20)10(19)8(17)5(2-15)22-13;1-6-7(10)4-9(2,3)5-8(6)11/h4-13,15-20H,2-3,14H2,1H3;1,4-5H2,2-3H3.

What are the key properties of 2-[5-amino-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;5,5-dimethyl-2-methylidenecyclohexane-1,3-dione?

2-[5-amino-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;5,5-dimethyl-2-methylidenecyclohexane-1,3-dione has a molecular weight of 491.53 g/mol, XLogP of -2.86, 4 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-amino-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;5,5-dimethyl-2-methylidenecyclohexane-1,3-dione is sourced from PubChem (CID 143537859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).