4-[3,4-dihydroxy-6-(hydroxymethyl)-5-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-2,3,5,6-tetrahydroxy-3-methylhexanal

C20H35NO14 — CID 89333140

About 4-[3,4-dihydroxy-6-(hydroxymethyl)-5-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-2,3,5,6-tetrahydroxy-3-methylhexanal

4-[3,4-dihydroxy-6-(hydroxymethyl)-5-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-2,3,5,6-tetrahydroxy-3-methylhexanal (PubChem CID 89333140) has the molecular formula C20H35NO14 and a molecular weight of 513.49 g/mol. Its IUPAC name is 4-[3,4-dihydroxy-6-(hydroxymethyl)-5-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-2,3,5,6-tetrahydroxy-3-methylhexanal.

Molecular Properties

• Compound Name: 4-[3,4-dihydroxy-6-(hydroxymethyl)-5-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-2,3,5,6-tetrahydroxy-3-methylhexanal
• PubChem CID: 89333140
• Molecular Formula: C20H35NO14
• Molecular Weight: 513.49 g/mol
• Exact Mass: 513.21
• IUPAC Name: 4-[3,4-dihydroxy-6-(hydroxymethyl)-5-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-2,3,5,6-tetrahydroxy-3-methylhexanal
• SMILES: CC(O)(C(O)C=O)C(OC1OC(CO)C(NC2C=C(CO)C(O)C(O)C2O)C(O)C1O)C(O)CO
• InChI: InChI=1S/C20H35NO14/c1-20(33,11(27)6-25)18(9(26)4-23)35-19-17(32)15(30)12(10(5-24)34-19)21-8-2-7(3-22)13(28)16(31)14(8)29/h2,6,8-19,21-24,26-33H,3-5H2,1H3
• InChIKey: KKLIVGIDPMORFG-UHFFFAOYSA-N
• XLogP: -7.18
• TPSA: 270.09 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	513.49
LogP ≤ 5	-7.18
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3,4-dihydroxy-6-(hydroxymethyl)-5-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-2,3,5,6-tetrahydroxy-3-methylhexanal?

The IUPAC name of 4-[3,4-dihydroxy-6-(hydroxymethyl)-5-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-2,3,5,6-tetrahydroxy-3-methylhexanal (CID 89333140) is 4-[3,4-dihydroxy-6-(hydroxymethyl)-5-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-2,3,5,6-tetrahydroxy-3-methylhexanal.

What is the SMILES notation for 4-[3,4-dihydroxy-6-(hydroxymethyl)-5-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-2,3,5,6-tetrahydroxy-3-methylhexanal?

The canonical SMILES for 4-[3,4-dihydroxy-6-(hydroxymethyl)-5-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-2,3,5,6-tetrahydroxy-3-methylhexanal is CC(O)(C(O)C=O)C(OC1OC(CO)C(NC2C=C(CO)C(O)C(O)C2O)C(O)C1O)C(O)CO.

What is the InChIKey of 4-[3,4-dihydroxy-6-(hydroxymethyl)-5-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-2,3,5,6-tetrahydroxy-3-methylhexanal?

The InChIKey is KKLIVGIDPMORFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO14/c1-20(33,11(27)6-25)18(9(26)4-23)35-19-17(32)15(30)12(10(5-24)34-19)21-8-2-7(3-22)13(28)16(31)14(8)29/h2,6,8-19,21-24,26-33H,3-5H2,1H3.

What are the key properties of 4-[3,4-dihydroxy-6-(hydroxymethyl)-5-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-2,3,5,6-tetrahydroxy-3-methylhexanal?

4-[3,4-dihydroxy-6-(hydroxymethyl)-5-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-2,3,5,6-tetrahydroxy-3-methylhexanal has a molecular weight of 513.49 g/mol, XLogP of -7.18, 11 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3,4-dihydroxy-6-(hydroxymethyl)-5-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-2,3,5,6-tetrahydroxy-3-methylhexanal is sourced from PubChem (CID 89333140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).