methyl 8-[6-[(2,5-dihydroxybenzoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-methyl-3-oxo-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate

C24H28O14 — CID 85219449

About methyl 8-[6-[(2,5-dihydroxybenzoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-methyl-3-oxo-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate

methyl 8-[6-[(2,5-dihydroxybenzoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-methyl-3-oxo-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate (PubChem CID 85219449) has the molecular formula C24H28O14 and a molecular weight of 540.47 g/mol. Its IUPAC name is methyl 8-[6-[(2,5-dihydroxybenzoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-methyl-3-oxo-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate.

Molecular Properties

• Compound Name: methyl 8-[6-[(2,5-dihydroxybenzoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-methyl-3-oxo-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate
• PubChem CID: 85219449
• Molecular Formula: C24H28O14
• Molecular Weight: 540.47 g/mol
• Exact Mass: 540.15
• IUPAC Name: methyl 8-[6-[(2,5-dihydroxybenzoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-methyl-3-oxo-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate
• SMILES: COC(=O)C1=COC(OC2OC(COC(=O)c3cc(O)ccc3O)C(O)C(O)C2O)C2C(C)OC(=O)CC12
• InChI: InChI=1S/C24H28O14/c1-9-17-11(6-16(27)36-9)13(21(31)33-2)7-35-23(17)38-24-20(30)19(29)18(28)15(37-24)8-34-22(32)12-5-10(25)3-4-14(12)26/h3-5,7,9,11,15,17-20,23-26,28-30H,6,8H2,1-2H3
• InChIKey: XYEKHHIJBMQORM-UHFFFAOYSA-N
• XLogP: -0.94
• TPSA: 207.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.47
LogP ≤ 5	-0.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 8-[6-[(2,5-dihydroxybenzoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-methyl-3-oxo-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate?

The IUPAC name of methyl 8-[6-[(2,5-dihydroxybenzoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-methyl-3-oxo-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate (CID 85219449) is methyl 8-[6-[(2,5-dihydroxybenzoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-methyl-3-oxo-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate.

What is the SMILES notation for methyl 8-[6-[(2,5-dihydroxybenzoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-methyl-3-oxo-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate?

The canonical SMILES for methyl 8-[6-[(2,5-dihydroxybenzoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-methyl-3-oxo-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate is COC(=O)C1=COC(OC2OC(COC(=O)c3cc(O)ccc3O)C(O)C(O)C2O)C2C(C)OC(=O)CC12.

What is the InChIKey of methyl 8-[6-[(2,5-dihydroxybenzoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-methyl-3-oxo-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate?

The InChIKey is XYEKHHIJBMQORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O14/c1-9-17-11(6-16(27)36-9)13(21(31)33-2)7-35-23(17)38-24-20(30)19(29)18(28)15(37-24)8-34-22(32)12-5-10(25)3-4-14(12)26/h3-5,7,9,11,15,17-20,23-26,28-30H,6,8H2,1-2H3.

What are the key properties of methyl 8-[6-[(2,5-dihydroxybenzoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-methyl-3-oxo-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate?

methyl 8-[6-[(2,5-dihydroxybenzoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-methyl-3-oxo-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate has a molecular weight of 540.47 g/mol, XLogP of -0.94, 6 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 8-[6-[(2,5-dihydroxybenzoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-methyl-3-oxo-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate is sourced from PubChem (CID 85219449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).