2-(hydroxymethyl)-6-[2,3,5-trihydroxy-6-(hydroxymethyl)-4-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohexyl]oxyoxane-3,4,5-triol

C20H35NO14 — CID 15916677

About 2-(hydroxymethyl)-6-[2,3,5-trihydroxy-6-(hydroxymethyl)-4-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohexyl]oxyoxane-3,4,5-triol

2-(hydroxymethyl)-6-[2,3,5-trihydroxy-6-(hydroxymethyl)-4-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohexyl]oxyoxane-3,4,5-triol (PubChem CID 15916677) has the molecular formula C20H35NO14 and a molecular weight of 513.49 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-[2,3,5-trihydroxy-6-(hydroxymethyl)-4-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohexyl]oxyoxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-(hydroxymethyl)-6-[2,3,5-trihydroxy-6-(hydroxymethyl)-4-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohexyl]oxyoxane-3,4,5-triol
• PubChem CID: 15916677
• Molecular Formula: C20H35NO14
• Molecular Weight: 513.49 g/mol
• Exact Mass: 513.21
• IUPAC Name: 2-(hydroxymethyl)-6-[2,3,5-trihydroxy-6-(hydroxymethyl)-4-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohexyl]oxyoxane-3,4,5-triol
• SMILES: OCC1=CC(NC2C(O)C(O)C(OC3OC(CO)C(O)C(O)C3O)C(CO)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C20H35NO14/c22-2-5-1-7(12(27)15(30)10(5)25)21-9-11(26)6(3-23)19(17(32)14(9)29)35-20-18(33)16(31)13(28)8(4-24)34-20/h1,6-33H,2-4H2
• InChIKey: QYKWCMVFBWGYRE-UHFFFAOYSA-N
• XLogP: -7.78
• TPSA: 273.25 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	513.49
LogP ≤ 5	-7.78
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-[2,3,5-trihydroxy-6-(hydroxymethyl)-4-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohexyl]oxyoxane-3,4,5-triol?

The IUPAC name of 2-(hydroxymethyl)-6-[2,3,5-trihydroxy-6-(hydroxymethyl)-4-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohexyl]oxyoxane-3,4,5-triol (CID 15916677) is 2-(hydroxymethyl)-6-[2,3,5-trihydroxy-6-(hydroxymethyl)-4-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohexyl]oxyoxane-3,4,5-triol.

What is the SMILES notation for 2-(hydroxymethyl)-6-[2,3,5-trihydroxy-6-(hydroxymethyl)-4-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohexyl]oxyoxane-3,4,5-triol?

The canonical SMILES for 2-(hydroxymethyl)-6-[2,3,5-trihydroxy-6-(hydroxymethyl)-4-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohexyl]oxyoxane-3,4,5-triol is OCC1=CC(NC2C(O)C(O)C(OC3OC(CO)C(O)C(O)C3O)C(CO)C2O)C(O)C(O)C1O.

What is the InChIKey of 2-(hydroxymethyl)-6-[2,3,5-trihydroxy-6-(hydroxymethyl)-4-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohexyl]oxyoxane-3,4,5-triol?

The InChIKey is QYKWCMVFBWGYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO14/c22-2-5-1-7(12(27)15(30)10(5)25)21-9-11(26)6(3-23)19(17(32)14(9)29)35-20-18(33)16(31)13(28)8(4-24)34-20/h1,6-33H,2-4H2.

What are the key properties of 2-(hydroxymethyl)-6-[2,3,5-trihydroxy-6-(hydroxymethyl)-4-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohexyl]oxyoxane-3,4,5-triol?

2-(hydroxymethyl)-6-[2,3,5-trihydroxy-6-(hydroxymethyl)-4-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohexyl]oxyoxane-3,4,5-triol has a molecular weight of 513.49 g/mol, XLogP of -7.78, 7 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(hydroxymethyl)-6-[2,3,5-trihydroxy-6-(hydroxymethyl)-4-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohexyl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 15916677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).