3-[4-hydroxy-3-(hydroxymethyl)but-2-enyl]-2,4-dimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one

C20H32O9 — CID 57061966

About 3-[4-hydroxy-3-(hydroxymethyl)but-2-enyl]-2,4-dimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one

3-[4-hydroxy-3-(hydroxymethyl)but-2-enyl]-2,4-dimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one (PubChem CID 57061966) has the molecular formula C20H32O9 and a molecular weight of 416.47 g/mol. Its IUPAC name is 3-[4-hydroxy-3-(hydroxymethyl)but-2-enyl]-2,4-dimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one.

Molecular Properties

• Compound Name: 3-[4-hydroxy-3-(hydroxymethyl)but-2-enyl]-2,4-dimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one
• PubChem CID: 57061966
• Molecular Formula: C20H32O9
• Molecular Weight: 416.47 g/mol
• Exact Mass: 416.20
• IUPAC Name: 3-[4-hydroxy-3-(hydroxymethyl)but-2-enyl]-2,4-dimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one
• SMILES: CC1=C(CC=C(CO)CO)C(C)(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CCC1=O
• InChI: InChI=1S/C20H32O9/c1-11-13(4-3-12(7-21)8-22)20(2,6-5-14(11)24)10-28-19-18(27)17(26)16(25)15(9-23)29-19/h3,15-19,21-23,25-27H,4-10H2,1-2H3/t15-,16-,17+,18-,19-,20?/m1/s1
• InChIKey: ZPFROTHNGNJNDS-BMALDCMSSA-N
• XLogP: -1.21
• TPSA: 156.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.47
LogP ≤ 5	-1.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxy-3-(hydroxymethyl)but-2-enyl]-2,4-dimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one?

The IUPAC name of 3-[4-hydroxy-3-(hydroxymethyl)but-2-enyl]-2,4-dimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one (CID 57061966) is 3-[4-hydroxy-3-(hydroxymethyl)but-2-enyl]-2,4-dimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one.

What is the SMILES notation for 3-[4-hydroxy-3-(hydroxymethyl)but-2-enyl]-2,4-dimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one?

The canonical SMILES for 3-[4-hydroxy-3-(hydroxymethyl)but-2-enyl]-2,4-dimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one is CC1=C(CC=C(CO)CO)C(C)(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CCC1=O.

What is the InChIKey of 3-[4-hydroxy-3-(hydroxymethyl)but-2-enyl]-2,4-dimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one?

The InChIKey is ZPFROTHNGNJNDS-BMALDCMSSA-N. The full InChI is InChI=1S/C20H32O9/c1-11-13(4-3-12(7-21)8-22)20(2,6-5-14(11)24)10-28-19-18(27)17(26)16(25)15(9-23)29-19/h3,15-19,21-23,25-27H,4-10H2,1-2H3/t15-,16-,17+,18-,19-,20?/m1/s1.

What are the key properties of 3-[4-hydroxy-3-(hydroxymethyl)but-2-enyl]-2,4-dimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one?

3-[4-hydroxy-3-(hydroxymethyl)but-2-enyl]-2,4-dimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one has a molecular weight of 416.47 g/mol, XLogP of -1.21, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-hydroxy-3-(hydroxymethyl)but-2-enyl]-2,4-dimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one is sourced from PubChem (CID 57061966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).