2-[3-hydroxy-2,5-bis(3-methylbut-2-enyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-(3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl)oxyacetic acid

C31H44O14 — CID 75032995

About 2-[3-hydroxy-2,5-bis(3-methylbut-2-enyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-(3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl)oxyacetic acid

2-[3-hydroxy-2,5-bis(3-methylbut-2-enyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-(3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl)oxyacetic acid (PubChem CID 75032995) has the molecular formula C31H44O14 and a molecular weight of 640.68 g/mol. Its IUPAC name is 2-[3-hydroxy-2,5-bis(3-methylbut-2-enyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-(3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl)oxyacetic acid.

Molecular Properties

• Compound Name: 2-[3-hydroxy-2,5-bis(3-methylbut-2-enyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-(3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl)oxyacetic acid
• PubChem CID: 75032995
• Molecular Formula: C31H44O14
• Molecular Weight: 640.68 g/mol
• Exact Mass: 640.27
• IUPAC Name: 2-[3-hydroxy-2,5-bis(3-methylbut-2-enyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-(3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl)oxyacetic acid
• SMILES: COC(=O)CC(C)(O)CC(=O)OC(C(=O)O)c1cc(CC=C(C)C)c(OC2OC(CO)C(O)C(O)C2O)c(O)c1CC=C(C)C
• InChI: InChI=1S/C31H44O14/c1-15(2)7-9-17-11-19(28(29(39)40)44-22(34)13-31(5,41)12-21(33)42-6)18(10-8-16(3)4)23(35)27(17)45-30-26(38)25(37)24(36)20(14-32)43-30/h7-8,11,20,24-26,28,30,32,35-38,41H,9-10,12-14H2,1-6H3,(H,39,40)
• InChIKey: CNAQVVPIQZVJDR-UHFFFAOYSA-N
• XLogP: 0.96
• TPSA: 229.74 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	640.68
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxy-2,5-bis(3-methylbut-2-enyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-(3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl)oxyacetic acid?

The IUPAC name of 2-[3-hydroxy-2,5-bis(3-methylbut-2-enyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-(3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl)oxyacetic acid (CID 75032995) is 2-[3-hydroxy-2,5-bis(3-methylbut-2-enyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-(3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl)oxyacetic acid.

What is the SMILES notation for 2-[3-hydroxy-2,5-bis(3-methylbut-2-enyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-(3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl)oxyacetic acid?

The canonical SMILES for 2-[3-hydroxy-2,5-bis(3-methylbut-2-enyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-(3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl)oxyacetic acid is COC(=O)CC(C)(O)CC(=O)OC(C(=O)O)c1cc(CC=C(C)C)c(OC2OC(CO)C(O)C(O)C2O)c(O)c1CC=C(C)C.

What is the InChIKey of 2-[3-hydroxy-2,5-bis(3-methylbut-2-enyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-(3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl)oxyacetic acid?

The InChIKey is CNAQVVPIQZVJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44O14/c1-15(2)7-9-17-11-19(28(29(39)40)44-22(34)13-31(5,41)12-21(33)42-6)18(10-8-16(3)4)23(35)27(17)45-30-26(38)25(37)24(36)20(14-32)43-30/h7-8,11,20,24-26,28,30,32,35-38,41H,9-10,12-14H2,1-6H3,(H,39,40).

What are the key properties of 2-[3-hydroxy-2,5-bis(3-methylbut-2-enyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-(3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl)oxyacetic acid?

2-[3-hydroxy-2,5-bis(3-methylbut-2-enyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-(3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl)oxyacetic acid has a molecular weight of 640.68 g/mol, XLogP of 0.96, 14 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-hydroxy-2,5-bis(3-methylbut-2-enyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-(3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl)oxyacetic acid is sourced from PubChem (CID 75032995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).