2-(6-ethenyl-2,2,6-trimethyloxan-3-yl)oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol

C21H36O11 — CID 131752012

IUPAC2-(6-ethenyl-2,2,6-trimethyloxan-3-yl)oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol
SMILESC=CC1(C)CCC(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)C(C)(C)O1
InChIInChI=1S/C21H36O11/c1-5-21(4)7-6-12(20(2,3)32-21)31-19-17(27)15(25)14(24)11(30-19)9-29-18-16(26)13(23)10(22)8-28-18/h5,10-19,22-27H,1,6-9H2,2-4H3
InChIKeyUXVKRHYINVOVAM-UHFFFAOYSA-N
MW464.51 g/mol
LogP-1.83
Rot. Bonds6

About 2-(6-ethenyl-2,2,6-trimethyloxan-3-yl)oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol

2-(6-ethenyl-2,2,6-trimethyloxan-3-yl)oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol (PubChem CID 131752012) has the molecular formula C21H36O11 and a molecular weight of 464.51 g/mol. Its IUPAC name is 2-(6-ethenyl-2,2,6-trimethyloxan-3-yl)oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name2-(6-ethenyl-2,2,6-trimethyloxan-3-yl)oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol
PubChem CID131752012
Molecular FormulaC21H36O11
Molecular Weight464.51 g/mol
Exact Mass464.23
IUPAC Name2-(6-ethenyl-2,2,6-trimethyloxan-3-yl)oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol
SMILESC=CC1(C)CCC(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)C(C)(C)O1
InChIInChI=1S/C21H36O11/c1-5-21(4)7-6-12(20(2,3)32-21)31-19-17(27)15(25)14(24)11(30-19)9-29-18-16(26)13(23)10(22)8-28-18/h5,10-19,22-27H,1,6-9H2,2-4H3
InChIKeyUXVKRHYINVOVAM-UHFFFAOYSA-N
XLogP-1.83
TPSA167.53 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500464.51
LogP ≤ 5-1.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-ethenyl-2,2,6-trimethyloxan-3-yl)oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol?
The IUPAC name of 2-(6-ethenyl-2,2,6-trimethyloxan-3-yl)oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol (CID 131752012) is 2-(6-ethenyl-2,2,6-trimethyloxan-3-yl)oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol.
What is the SMILES notation for 2-(6-ethenyl-2,2,6-trimethyloxan-3-yl)oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol?
The canonical SMILES for 2-(6-ethenyl-2,2,6-trimethyloxan-3-yl)oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol is C=CC1(C)CCC(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)C(C)(C)O1.
What is the InChIKey of 2-(6-ethenyl-2,2,6-trimethyloxan-3-yl)oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol?
The InChIKey is UXVKRHYINVOVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O11/c1-5-21(4)7-6-12(20(2,3)32-21)31-19-17(27)15(25)14(24)11(30-19)9-29-18-16(26)13(23)10(22)8-28-18/h5,10-19,22-27H,1,6-9H2,2-4H3.
What are the key properties of 2-(6-ethenyl-2,2,6-trimethyloxan-3-yl)oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol?
2-(6-ethenyl-2,2,6-trimethyloxan-3-yl)oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol has a molecular weight of 464.51 g/mol, XLogP of -1.83, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-ethenyl-2,2,6-trimethyloxan-3-yl)oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol is sourced from PubChem (CID 131752012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).