6-[[6-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-phenoxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol

C31H47NO18 — CID 21021705

About 6-[[6-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-phenoxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol

6-[[6-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-phenoxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol (PubChem CID 21021705) has the molecular formula C31H47NO18 and a molecular weight of 721.71 g/mol. Its IUPAC name is 6-[[6-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-phenoxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol.

Molecular Properties

• Compound Name: 6-[[6-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-phenoxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
• PubChem CID: 21021705
• Molecular Formula: C31H47NO18
• Molecular Weight: 721.71 g/mol
• Exact Mass: 721.28
• IUPAC Name: 6-[[6-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-phenoxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
• SMILES: CC1OC(OC2C(CO)OC(OC3C(CO)OC(Oc4ccccc4)C(O)C3O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O
• InChI: InChI=1S/C31H47NO18/c1-11-17(32-14-7-12(8-33)18(36)21(39)19(14)37)20(38)24(42)29(45-11)49-27-16(10-35)48-31(26(44)23(27)41)50-28-15(9-34)47-30(25(43)22(28)40)46-13-5-3-2-4-6-13/h2-7,11,14-44H,8-10H2,1H3
• InChIKey: QPHZKJOOKCFJAZ-UHFFFAOYSA-N
• XLogP: -6.48
• TPSA: 310.17 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	721.71
LogP ≤ 5	-6.48
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[6-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-phenoxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?

The IUPAC name of 6-[[6-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-phenoxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol (CID 21021705) is 6-[[6-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-phenoxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol.

What is the SMILES notation for 6-[[6-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-phenoxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?

The canonical SMILES for 6-[[6-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-phenoxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol is CC1OC(OC2C(CO)OC(OC3C(CO)OC(Oc4ccccc4)C(O)C3O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O.

What is the InChIKey of 6-[[6-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-phenoxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?

The InChIKey is QPHZKJOOKCFJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47NO18/c1-11-17(32-14-7-12(8-33)18(36)21(39)19(14)37)20(38)24(42)29(45-11)49-27-16(10-35)48-31(26(44)23(27)41)50-28-15(9-34)47-30(25(43)22(28)40)46-13-5-3-2-4-6-13/h2-7,11,14-44H,8-10H2,1H3.

What are the key properties of 6-[[6-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-phenoxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?

6-[[6-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-phenoxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol has a molecular weight of 721.71 g/mol, XLogP of -6.48, 11 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[6-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-phenoxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol is sourced from PubChem (CID 21021705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).