2-(3-methylbut-2-enoxy)-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol

C16H28O10 — CID 131753120

IUPAC2-(3-methylbut-2-enoxy)-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol
SMILESCC(C)=CCOC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O
InChIInChI=1S/C16H28O10/c1-7(2)3-4-23-16-14(22)12(20)11(19)9(26-16)6-25-15-13(21)10(18)8(17)5-24-15/h3,8-22H,4-6H2,1-2H3
InChIKeyNYSQQJIJJJAWCE-UHFFFAOYSA-N
MW380.39 g/mol
LogP-2.77
Rot. Bonds6

About 2-(3-methylbut-2-enoxy)-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol

2-(3-methylbut-2-enoxy)-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol (PubChem CID 131753120) has the molecular formula C16H28O10 and a molecular weight of 380.39 g/mol. Its IUPAC name is 2-(3-methylbut-2-enoxy)-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name2-(3-methylbut-2-enoxy)-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol
PubChem CID131753120
Molecular FormulaC16H28O10
Molecular Weight380.39 g/mol
Exact Mass380.17
IUPAC Name2-(3-methylbut-2-enoxy)-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol
SMILESCC(C)=CCOC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O
InChIInChI=1S/C16H28O10/c1-7(2)3-4-23-16-14(22)12(20)11(19)9(26-16)6-25-15-13(21)10(18)8(17)5-24-15/h3,8-22H,4-6H2,1-2H3
InChIKeyNYSQQJIJJJAWCE-UHFFFAOYSA-N
XLogP-2.77
TPSA158.30 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.39
LogP ≤ 5-2.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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-(3-methylbut-2-enoxy)-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol?
The IUPAC name of 2-(3-methylbut-2-enoxy)-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol (CID 131753120) is 2-(3-methylbut-2-enoxy)-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol.
What is the SMILES notation for 2-(3-methylbut-2-enoxy)-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol?
The canonical SMILES for 2-(3-methylbut-2-enoxy)-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol is CC(C)=CCOC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O.
What is the InChIKey of 2-(3-methylbut-2-enoxy)-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol?
The InChIKey is NYSQQJIJJJAWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O10/c1-7(2)3-4-23-16-14(22)12(20)11(19)9(26-16)6-25-15-13(21)10(18)8(17)5-24-15/h3,8-22H,4-6H2,1-2H3.
What are the key properties of 2-(3-methylbut-2-enoxy)-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol?
2-(3-methylbut-2-enoxy)-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol has a molecular weight of 380.39 g/mol, XLogP of -2.77, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbut-2-enoxy)-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol is sourced from PubChem (CID 131753120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).