4,6-dihydroxy-3,5,5-trimethyl-4-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one

C19H30O9 — CID 85292881

About 4,6-dihydroxy-3,5,5-trimethyl-4-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one

4,6-dihydroxy-3,5,5-trimethyl-4-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one (PubChem CID 85292881) has the molecular formula C19H30O9 and a molecular weight of 402.44 g/mol. Its IUPAC name is 4,6-dihydroxy-3,5,5-trimethyl-4-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one.

Molecular Properties

• Compound Name: 4,6-dihydroxy-3,5,5-trimethyl-4-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one
• PubChem CID: 85292881
• Molecular Formula: C19H30O9
• Molecular Weight: 402.44 g/mol
• Exact Mass: 402.19
• IUPAC Name: 4,6-dihydroxy-3,5,5-trimethyl-4-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one
• SMILES: CC1=CC(=O)C(O)C(C)(C)C1(O)C=CC(C)OC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C19H30O9/c1-9-7-11(21)16(25)18(3,4)19(9,26)6-5-10(2)27-17-15(24)14(23)13(22)12(8-20)28-17/h5-7,10,12-17,20,22-26H,8H2,1-4H3
• InChIKey: UPFYDFUDOLTMGS-UHFFFAOYSA-N
• XLogP: -1.61
• TPSA: 156.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.44
LogP ≤ 5	-1.61
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 4,6-dihydroxy-3,5,5-trimethyl-4-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one?

The IUPAC name of 4,6-dihydroxy-3,5,5-trimethyl-4-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one (CID 85292881) is 4,6-dihydroxy-3,5,5-trimethyl-4-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one.

What is the SMILES notation for 4,6-dihydroxy-3,5,5-trimethyl-4-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one?

The canonical SMILES for 4,6-dihydroxy-3,5,5-trimethyl-4-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one is CC1=CC(=O)C(O)C(C)(C)C1(O)C=CC(C)OC1OC(CO)C(O)C(O)C1O.

What is the InChIKey of 4,6-dihydroxy-3,5,5-trimethyl-4-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one?

The InChIKey is UPFYDFUDOLTMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O9/c1-9-7-11(21)16(25)18(3,4)19(9,26)6-5-10(2)27-17-15(24)14(23)13(22)12(8-20)28-17/h5-7,10,12-17,20,22-26H,8H2,1-4H3.

What are the key properties of 4,6-dihydroxy-3,5,5-trimethyl-4-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one?

4,6-dihydroxy-3,5,5-trimethyl-4-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one has a molecular weight of 402.44 g/mol, XLogP of -1.61, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6-dihydroxy-3,5,5-trimethyl-4-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one is sourced from PubChem (CID 85292881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).