[3-[6-(benzoyloxymethyl)-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl 4-hydroxybenzoate

C36H42O18 — CID 162818801

About [3-[6-(benzoyloxymethyl)-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl 4-hydroxybenzoate

[3-[6-(benzoyloxymethyl)-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl 4-hydroxybenzoate (PubChem CID 162818801) has the molecular formula C36H42O18 and a molecular weight of 762.71 g/mol. Its IUPAC name is [3-[6-(benzoyloxymethyl)-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl 4-hydroxybenzoate.

Molecular Properties

• Compound Name: [3-[6-(benzoyloxymethyl)-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl 4-hydroxybenzoate
• PubChem CID: 162818801
• Molecular Formula: C36H42O18
• Molecular Weight: 762.71 g/mol
• Exact Mass: 762.24
• IUPAC Name: [3-[6-(benzoyloxymethyl)-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl 4-hydroxybenzoate
• SMILES: CC12CC3(O)OC(O1)C1(COC(=O)c4ccc(O)cc4)C3CC21OC1OC(COC(=O)c2ccccc2)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O
• InChI: InChI=1S/C36H42O18/c1-33-14-35(46)21-11-36(33,34(21,32(53-33)54-35)15-48-29(45)17-7-9-18(38)10-8-17)52-31-26(43)24(41)27(51-30-25(42)23(40)22(39)19(12-37)49-30)20(50-31)13-47-28(44)16-5-3-2-4-6-16/h2-10,19-27,30-32,37-43,46H,11-15H2,1H3
• InChIKey: VPVGENHRANUECH-UHFFFAOYSA-N
• XLogP: -1.96
• TPSA: 269.82 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	762.71
LogP ≤ 5	-1.96
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of [3-[6-(benzoyloxymethyl)-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl 4-hydroxybenzoate?

The IUPAC name of [3-[6-(benzoyloxymethyl)-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl 4-hydroxybenzoate (CID 162818801) is [3-[6-(benzoyloxymethyl)-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl 4-hydroxybenzoate.

What is the SMILES notation for [3-[6-(benzoyloxymethyl)-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl 4-hydroxybenzoate?

The canonical SMILES for [3-[6-(benzoyloxymethyl)-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl 4-hydroxybenzoate is CC12CC3(O)OC(O1)C1(COC(=O)c4ccc(O)cc4)C3CC21OC1OC(COC(=O)c2ccccc2)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O.

What is the InChIKey of [3-[6-(benzoyloxymethyl)-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl 4-hydroxybenzoate?

The InChIKey is VPVGENHRANUECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42O18/c1-33-14-35(46)21-11-36(33,34(21,32(53-33)54-35)15-48-29(45)17-7-9-18(38)10-8-17)52-31-26(43)24(41)27(51-30-25(42)23(40)22(39)19(12-37)49-30)20(50-31)13-47-28(44)16-5-3-2-4-6-16/h2-10,19-27,30-32,37-43,46H,11-15H2,1H3.

What are the key properties of [3-[6-(benzoyloxymethyl)-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl 4-hydroxybenzoate?

[3-[6-(benzoyloxymethyl)-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl 4-hydroxybenzoate has a molecular weight of 762.71 g/mol, XLogP of -1.96, 11 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[6-(benzoyloxymethyl)-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl 4-hydroxybenzoate is sourced from PubChem (CID 162818801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).