methyl 4-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-bis(3-methylbut-2-enyl)benzoate

C29H42O12 — CID 162856523

About methyl 4-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-bis(3-methylbut-2-enyl)benzoate

methyl 4-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-bis(3-methylbut-2-enyl)benzoate (PubChem CID 162856523) has the molecular formula C29H42O12 and a molecular weight of 582.64 g/mol. Its IUPAC name is methyl 4-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-bis(3-methylbut-2-enyl)benzoate.

Molecular Properties

• Compound Name: methyl 4-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-bis(3-methylbut-2-enyl)benzoate
• PubChem CID: 162856523
• Molecular Formula: C29H42O12
• Molecular Weight: 582.64 g/mol
• Exact Mass: 582.27
• IUPAC Name: methyl 4-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-bis(3-methylbut-2-enyl)benzoate
• SMILES: COC(=O)c1cc(CC=C(C)C)c(OC2OCC(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)c(CC=C(C)C)c1
• InChI: InChI=1S/C29H42O12/c1-14(2)6-8-16-10-18(27(36)37-5)11-17(9-7-15(3)4)25(16)40-29-26(21(32)19(31)13-38-29)41-28-24(35)23(34)22(33)20(12-30)39-28/h6-7,10-11,19-24,26,28-35H,8-9,12-13H2,1-5H3
• InChIKey: RCTXXOGGORBTGM-UHFFFAOYSA-N
• XLogP: 0.13
• TPSA: 184.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	582.64
LogP ≤ 5	0.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-bis(3-methylbut-2-enyl)benzoate?

The IUPAC name of methyl 4-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-bis(3-methylbut-2-enyl)benzoate (CID 162856523) is methyl 4-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-bis(3-methylbut-2-enyl)benzoate.

What is the SMILES notation for methyl 4-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-bis(3-methylbut-2-enyl)benzoate?

The canonical SMILES for methyl 4-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-bis(3-methylbut-2-enyl)benzoate is COC(=O)c1cc(CC=C(C)C)c(OC2OCC(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)c(CC=C(C)C)c1.

What is the InChIKey of methyl 4-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-bis(3-methylbut-2-enyl)benzoate?

The InChIKey is RCTXXOGGORBTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O12/c1-14(2)6-8-16-10-18(27(36)37-5)11-17(9-7-15(3)4)25(16)40-29-26(21(32)19(31)13-38-29)41-28-24(35)23(34)22(33)20(12-30)39-28/h6-7,10-11,19-24,26,28-35H,8-9,12-13H2,1-5H3.

What are the key properties of methyl 4-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-bis(3-methylbut-2-enyl)benzoate?

methyl 4-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-bis(3-methylbut-2-enyl)benzoate has a molecular weight of 582.64 g/mol, XLogP of 0.13, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-bis(3-methylbut-2-enyl)benzoate is sourced from PubChem (CID 162856523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).