5-[(4S,5S)-5-[(Z)-but-1-enyl]-2-methyl-1,3-dioxolan-4-yl]-2,2-bis(hydroxymethyl)-4-methylfuran-3-one

C15H22O6 — CID 14561931

IUPAC5-[(4S,5S)-5-[(Z)-but-1-enyl]-2-methyl-1,3-dioxolan-4-yl]-2,2-bis(hydroxymethyl)-4-methylfuran-3-one
SMILESCC/C=C\[C@@H]1OC(C)O[C@@H]1C1=C(C)C(=O)C(CO)(CO)O1
InChIInChI=1S/C15H22O6/c1-4-5-6-11-13(20-10(3)19-11)12-9(2)14(18)15(7-16,8-17)21-12/h5-6,10-11,13,16-17H,4,7-8H2,1-3H3/b6-5-/t10?,11-,13-/m0/s1
InChIKeyJXLGQZKRYNETNG-CLTNUMGLSA-N
MW298.34 g/mol
LogP0.68
Rot. Bonds5

About 5-[(4S,5S)-5-[(Z)-but-1-enyl]-2-methyl-1,3-dioxolan-4-yl]-2,2-bis(hydroxymethyl)-4-methylfuran-3-one

5-[(4S,5S)-5-[(Z)-but-1-enyl]-2-methyl-1,3-dioxolan-4-yl]-2,2-bis(hydroxymethyl)-4-methylfuran-3-one (PubChem CID 14561931) has the molecular formula C15H22O6 and a molecular weight of 298.34 g/mol. Its IUPAC name is 5-[(4S,5S)-5-[(Z)-but-1-enyl]-2-methyl-1,3-dioxolan-4-yl]-2,2-bis(hydroxymethyl)-4-methylfuran-3-one.

Molecular Properties

Compound Name5-[(4S,5S)-5-[(Z)-but-1-enyl]-2-methyl-1,3-dioxolan-4-yl]-2,2-bis(hydroxymethyl)-4-methylfuran-3-one
PubChem CID14561931
Molecular FormulaC15H22O6
Molecular Weight298.34 g/mol
Exact Mass298.14
IUPAC Name5-[(4S,5S)-5-[(Z)-but-1-enyl]-2-methyl-1,3-dioxolan-4-yl]-2,2-bis(hydroxymethyl)-4-methylfuran-3-one
SMILESCC/C=C\[C@@H]1OC(C)O[C@@H]1C1=C(C)C(=O)C(CO)(CO)O1
InChIInChI=1S/C15H22O6/c1-4-5-6-11-13(20-10(3)19-11)12-9(2)14(18)15(7-16,8-17)21-12/h5-6,10-11,13,16-17H,4,7-8H2,1-3H3/b6-5-/t10?,11-,13-/m0/s1
InChIKeyJXLGQZKRYNETNG-CLTNUMGLSA-N
XLogP0.68
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 5-[(4S,5S)-5-[(Z)-but-1-enyl]-2-methyl-1,3-dioxolan-4-yl]-2,2-bis(hydroxymethyl)-4-methylfuran-3-one?
The IUPAC name of 5-[(4S,5S)-5-[(Z)-but-1-enyl]-2-methyl-1,3-dioxolan-4-yl]-2,2-bis(hydroxymethyl)-4-methylfuran-3-one (CID 14561931) is 5-[(4S,5S)-5-[(Z)-but-1-enyl]-2-methyl-1,3-dioxolan-4-yl]-2,2-bis(hydroxymethyl)-4-methylfuran-3-one.
What is the SMILES notation for 5-[(4S,5S)-5-[(Z)-but-1-enyl]-2-methyl-1,3-dioxolan-4-yl]-2,2-bis(hydroxymethyl)-4-methylfuran-3-one?
The canonical SMILES for 5-[(4S,5S)-5-[(Z)-but-1-enyl]-2-methyl-1,3-dioxolan-4-yl]-2,2-bis(hydroxymethyl)-4-methylfuran-3-one is CC/C=C\[C@@H]1OC(C)O[C@@H]1C1=C(C)C(=O)C(CO)(CO)O1.
What is the InChIKey of 5-[(4S,5S)-5-[(Z)-but-1-enyl]-2-methyl-1,3-dioxolan-4-yl]-2,2-bis(hydroxymethyl)-4-methylfuran-3-one?
The InChIKey is JXLGQZKRYNETNG-CLTNUMGLSA-N. The full InChI is InChI=1S/C15H22O6/c1-4-5-6-11-13(20-10(3)19-11)12-9(2)14(18)15(7-16,8-17)21-12/h5-6,10-11,13,16-17H,4,7-8H2,1-3H3/b6-5-/t10?,11-,13-/m0/s1.
What are the key properties of 5-[(4S,5S)-5-[(Z)-but-1-enyl]-2-methyl-1,3-dioxolan-4-yl]-2,2-bis(hydroxymethyl)-4-methylfuran-3-one?
5-[(4S,5S)-5-[(Z)-but-1-enyl]-2-methyl-1,3-dioxolan-4-yl]-2,2-bis(hydroxymethyl)-4-methylfuran-3-one has a molecular weight of 298.34 g/mol, XLogP of 0.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4S,5S)-5-[(Z)-but-1-enyl]-2-methyl-1,3-dioxolan-4-yl]-2,2-bis(hydroxymethyl)-4-methylfuran-3-one is sourced from PubChem (CID 14561931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).