4-(3,4-dihydroxy-5-methyloxan-2-yl)oxy-6-(hydroxymethyl)oxane-2,3-diol;methane;1-(3,4,5-trihydroxyphenyl)ethanone;hydrate

C21H36O13 — CID 157263221

About 4-(3,4-dihydroxy-5-methyloxan-2-yl)oxy-6-(hydroxymethyl)oxane-2,3-diol;methane;1-(3,4,5-trihydroxyphenyl)ethanone;hydrate

4-(3,4-dihydroxy-5-methyloxan-2-yl)oxy-6-(hydroxymethyl)oxane-2,3-diol;methane;1-(3,4,5-trihydroxyphenyl)ethanone;hydrate (PubChem CID 157263221) has the molecular formula C21H36O13 and a molecular weight of 496.51 g/mol. Its IUPAC name is 4-(3,4-dihydroxy-5-methyloxan-2-yl)oxy-6-(hydroxymethyl)oxane-2,3-diol;methane;1-(3,4,5-trihydroxyphenyl)ethanone;hydrate.

Molecular Properties

• Compound Name: 4-(3,4-dihydroxy-5-methyloxan-2-yl)oxy-6-(hydroxymethyl)oxane-2,3-diol;methane;1-(3,4,5-trihydroxyphenyl)ethanone;hydrate
• PubChem CID: 157263221
• Molecular Formula: C21H36O13
• Molecular Weight: 496.51 g/mol
• Exact Mass: 496.22
• IUPAC Name: 4-(3,4-dihydroxy-5-methyloxan-2-yl)oxy-6-(hydroxymethyl)oxane-2,3-diol;methane;1-(3,4,5-trihydroxyphenyl)ethanone;hydrate
• SMILES: C.CC(=O)c1cc(O)c(O)c(O)c1.CC1COC(OC2CC(CO)OC(O)C2O)C(O)C1O.O
• InChI: InChI=1S/C12H22O8.C8H8O4.CH4.H2O/c1-5-4-18-12(10(16)8(5)14)20-7-2-6(3-13)19-11(17)9(7)15;1-4(9)5-2-6(10)8(12)7(11)3-5;;/h5-17H,2-4H2,1H3;2-3,10-12H,1H3;1H4;1H2
• InChIKey: ZMLRZEIXJMRONG-UHFFFAOYSA-N
• XLogP: -1.64
• TPSA: 238.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	496.51
LogP ≤ 5	-1.64
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydroxy-5-methyloxan-2-yl)oxy-6-(hydroxymethyl)oxane-2,3-diol;methane;1-(3,4,5-trihydroxyphenyl)ethanone;hydrate?

The IUPAC name of 4-(3,4-dihydroxy-5-methyloxan-2-yl)oxy-6-(hydroxymethyl)oxane-2,3-diol;methane;1-(3,4,5-trihydroxyphenyl)ethanone;hydrate (CID 157263221) is 4-(3,4-dihydroxy-5-methyloxan-2-yl)oxy-6-(hydroxymethyl)oxane-2,3-diol;methane;1-(3,4,5-trihydroxyphenyl)ethanone;hydrate.

What is the SMILES notation for 4-(3,4-dihydroxy-5-methyloxan-2-yl)oxy-6-(hydroxymethyl)oxane-2,3-diol;methane;1-(3,4,5-trihydroxyphenyl)ethanone;hydrate?

The canonical SMILES for 4-(3,4-dihydroxy-5-methyloxan-2-yl)oxy-6-(hydroxymethyl)oxane-2,3-diol;methane;1-(3,4,5-trihydroxyphenyl)ethanone;hydrate is C.CC(=O)c1cc(O)c(O)c(O)c1.CC1COC(OC2CC(CO)OC(O)C2O)C(O)C1O.O.

What is the InChIKey of 4-(3,4-dihydroxy-5-methyloxan-2-yl)oxy-6-(hydroxymethyl)oxane-2,3-diol;methane;1-(3,4,5-trihydroxyphenyl)ethanone;hydrate?

The InChIKey is ZMLRZEIXJMRONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O8.C8H8O4.CH4.H2O/c1-5-4-18-12(10(16)8(5)14)20-7-2-6(3-13)19-11(17)9(7)15;1-4(9)5-2-6(10)8(12)7(11)3-5;;/h5-17H,2-4H2,1H3;2-3,10-12H,1H3;1H4;1H2.

What are the key properties of 4-(3,4-dihydroxy-5-methyloxan-2-yl)oxy-6-(hydroxymethyl)oxane-2,3-diol;methane;1-(3,4,5-trihydroxyphenyl)ethanone;hydrate?

4-(3,4-dihydroxy-5-methyloxan-2-yl)oxy-6-(hydroxymethyl)oxane-2,3-diol;methane;1-(3,4,5-trihydroxyphenyl)ethanone;hydrate has a molecular weight of 496.51 g/mol, XLogP of -1.64, 4 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,4-dihydroxy-5-methyloxan-2-yl)oxy-6-(hydroxymethyl)oxane-2,3-diol;methane;1-(3,4,5-trihydroxyphenyl)ethanone;hydrate is sourced from PubChem (CID 157263221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).