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

C16H28O10 — CID 85267297

IUPAC2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3-methylbut-2-enoxy)oxane-3,4,5-triol
SMILESCC(C)=CCOC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O
InChIInChI=1S/C16H28O10/c1-8(2)3-4-23-14-12(20)11(19)10(18)9(26-14)5-24-15-13(21)16(22,6-17)7-25-15/h3,9-15,17-22H,4-7H2,1-2H3
InChIKeyIBDIFTBEAJHIPD-UHFFFAOYSA-N
MW380.39 g/mol
LogP-2.77
Rot. Bonds7

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

2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3-methylbut-2-enoxy)oxane-3,4,5-triol (PubChem CID 85267297) has the molecular formula C16H28O10 and a molecular weight of 380.39 g/mol. Its IUPAC name is 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3-methylbut-2-enoxy)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3-methylbut-2-enoxy)oxane-3,4,5-triol
PubChem CID85267297
Molecular FormulaC16H28O10
Molecular Weight380.39 g/mol
Exact Mass380.17
IUPAC Name2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3-methylbut-2-enoxy)oxane-3,4,5-triol
SMILESCC(C)=CCOC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O
InChIInChI=1S/C16H28O10/c1-8(2)3-4-23-14-12(20)11(19)10(18)9(26-14)5-24-15-13(21)16(22,6-17)7-25-15/h3,9-15,17-22H,4-7H2,1-2H3
InChIKeyIBDIFTBEAJHIPD-UHFFFAOYSA-N
XLogP-2.77
TPSA158.30 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds7
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-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3-methylbut-2-enoxy)oxane-3,4,5-triol?
The IUPAC name of 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3-methylbut-2-enoxy)oxane-3,4,5-triol (CID 85267297) is 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3-methylbut-2-enoxy)oxane-3,4,5-triol.
What is the SMILES notation for 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3-methylbut-2-enoxy)oxane-3,4,5-triol?
The canonical SMILES for 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3-methylbut-2-enoxy)oxane-3,4,5-triol is CC(C)=CCOC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O.
What is the InChIKey of 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3-methylbut-2-enoxy)oxane-3,4,5-triol?
The InChIKey is IBDIFTBEAJHIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O10/c1-8(2)3-4-23-14-12(20)11(19)10(18)9(26-14)5-24-15-13(21)16(22,6-17)7-25-15/h3,9-15,17-22H,4-7H2,1-2H3.
What are the key properties of 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3-methylbut-2-enoxy)oxane-3,4,5-triol?
2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3-methylbut-2-enoxy)oxane-3,4,5-triol has a molecular weight of 380.39 g/mol, XLogP of -2.77, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3-methylbut-2-enoxy)oxane-3,4,5-triol is sourced from PubChem (CID 85267297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).