4-but-3-enyl-2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C16H28O11 — CID 3573881

About 4-but-3-enyl-2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

4-but-3-enyl-2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 3573881) has the molecular formula C16H28O11 and a molecular weight of 396.39 g/mol. Its IUPAC name is 4-but-3-enyl-2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 4-but-3-enyl-2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 3573881
• Molecular Formula: C16H28O11
• Molecular Weight: 396.39 g/mol
• Exact Mass: 396.16
• IUPAC Name: 4-but-3-enyl-2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: C=CCCC1(O)C(O)C(CO)OC(OC2(CO)OC(CO)C(O)C2O)C1O
• InChI: InChI=1S/C16H28O11/c1-2-3-4-15(24)11(21)9(6-18)25-14(13(15)23)27-16(7-19)12(22)10(20)8(5-17)26-16/h2,8-14,17-24H,1,3-7H2
• InChIKey: ZTCFWFSSFJXJPS-UHFFFAOYSA-N
• XLogP: -4.06
• TPSA: 189.53 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	396.39
LogP ≤ 5	-4.06
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-but-3-enyl-2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of 4-but-3-enyl-2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 3573881) is 4-but-3-enyl-2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for 4-but-3-enyl-2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for 4-but-3-enyl-2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is C=CCCC1(O)C(O)C(CO)OC(OC2(CO)OC(CO)C(O)C2O)C1O.

What is the InChIKey of 4-but-3-enyl-2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is ZTCFWFSSFJXJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O11/c1-2-3-4-15(24)11(21)9(6-18)25-14(13(15)23)27-16(7-19)12(22)10(20)8(5-17)26-16/h2,8-14,17-24H,1,3-7H2.

What are the key properties of 4-but-3-enyl-2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

4-but-3-enyl-2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 396.39 g/mol, XLogP of -4.06, 8 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-but-3-enyl-2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 3573881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).