2-(benzoyloxymethyl)-8-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decane-6-sulfonic acid

C23H28O13S — CID 75614544

About 2-(benzoyloxymethyl)-8-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decane-6-sulfonic acid

2-(benzoyloxymethyl)-8-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decane-6-sulfonic acid (PubChem CID 75614544) has the molecular formula C23H28O13S and a molecular weight of 544.53 g/mol. Its IUPAC name is 2-(benzoyloxymethyl)-8-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decane-6-sulfonic acid.

Molecular Properties

• Compound Name: 2-(benzoyloxymethyl)-8-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decane-6-sulfonic acid
• PubChem CID: 75614544
• Molecular Formula: C23H28O13S
• Molecular Weight: 544.53 g/mol
• Exact Mass: 544.13
• IUPAC Name: 2-(benzoyloxymethyl)-8-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decane-6-sulfonic acid
• SMILES: CC12CC3(S(=O)(=O)O)OC(O1)C1(COC(=O)c4ccccc4)C3CC21OC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C23H28O13S/c1-20-9-22(37(29,30)31)13-7-23(20,34-18-16(27)15(26)14(25)12(8-24)33-18)21(13,19(35-20)36-22)10-32-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27H,7-10H2,1H3,(H,29,30,31)
• InChIKey: IRBLIRNSGBXQFB-UHFFFAOYSA-N
• XLogP: -1.46
• TPSA: 198.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.53
LogP ≤ 5	-1.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(benzoyloxymethyl)-8-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decane-6-sulfonic acid?

The IUPAC name of 2-(benzoyloxymethyl)-8-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decane-6-sulfonic acid (CID 75614544) is 2-(benzoyloxymethyl)-8-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decane-6-sulfonic acid.

What is the SMILES notation for 2-(benzoyloxymethyl)-8-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decane-6-sulfonic acid?

The canonical SMILES for 2-(benzoyloxymethyl)-8-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decane-6-sulfonic acid is CC12CC3(S(=O)(=O)O)OC(O1)C1(COC(=O)c4ccccc4)C3CC21OC1OC(CO)C(O)C(O)C1O.

What is the InChIKey of 2-(benzoyloxymethyl)-8-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decane-6-sulfonic acid?

The InChIKey is IRBLIRNSGBXQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O13S/c1-20-9-22(37(29,30)31)13-7-23(20,34-18-16(27)15(26)14(25)12(8-24)33-18)21(13,19(35-20)36-22)10-32-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27H,7-10H2,1H3,(H,29,30,31).

What are the key properties of 2-(benzoyloxymethyl)-8-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decane-6-sulfonic acid?

2-(benzoyloxymethyl)-8-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decane-6-sulfonic acid has a molecular weight of 544.53 g/mol, XLogP of -1.46, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(benzoyloxymethyl)-8-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decane-6-sulfonic acid is sourced from PubChem (CID 75614544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).