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

C36H42O17 — CID 71607929

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

[(2R,3S,4R,5R,6S)-6-[[(2S,3S,5S,6R,8S)-2-(benzoyloxymethyl)-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate (PubChem CID 71607929) has the molecular formula C36H42O17 and a molecular weight of 746.72 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-6-[[(2S,3S,5S,6R,8S)-2-(benzoyloxymethyl)-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6S)-6-[[(2S,3S,5S,6R,8S)-2-(benzoyloxymethyl)-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
• PubChem CID: 71607929
• Molecular Formula: C36H42O17
• Molecular Weight: 746.72 g/mol
• Exact Mass: 746.24
• IUPAC Name: [(2R,3S,4R,5R,6S)-6-[[(2S,3S,5S,6R,8S)-2-(benzoyloxymethyl)-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
• SMILES: C[C@@]12C[C@@]3(O)OC(O1)[C@]1(COC(=O)c4ccccc4)[C@@H]3C[C@@]21O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C36H42O17/c1-33-15-35(45)21-12-36(33,34(21,32(52-33)53-35)16-47-29(44)18-10-6-3-7-11-18)51-31-26(42)24(40)27(50-30-25(41)23(39)22(38)19(13-37)48-30)20(49-31)14-46-28(43)17-8-4-2-5-9-17/h2-11,19-27,30-32,37-42,45H,12-16H2,1H3/t19-,20-,21+,22-,23+,24-,25-,26-,27-,30+,31+,32?,33+,34+,35-,36-/m1/s1
• InChIKey: QREQQDSOBGSTFM-BUNNSMRTSA-N
• XLogP: -1.67
• TPSA: 249.59 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	746.72
LogP ≤ 5	-1.67
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

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

The IUPAC name of [(2R,3S,4R,5R,6S)-6-[[(2S,3S,5S,6R,8S)-2-(benzoyloxymethyl)-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate (CID 71607929) is [(2R,3S,4R,5R,6S)-6-[[(2S,3S,5S,6R,8S)-2-(benzoyloxymethyl)-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate.

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

The canonical SMILES for [(2R,3S,4R,5R,6S)-6-[[(2S,3S,5S,6R,8S)-2-(benzoyloxymethyl)-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate is C[C@@]12C[C@@]3(O)OC(O1)[C@]1(COC(=O)c4ccccc4)[C@@H]3C[C@@]21O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O.

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

The InChIKey is QREQQDSOBGSTFM-BUNNSMRTSA-N. The full InChI is InChI=1S/C36H42O17/c1-33-15-35(45)21-12-36(33,34(21,32(52-33)53-35)16-47-29(44)18-10-6-3-7-11-18)51-31-26(42)24(40)27(50-30-25(41)23(39)22(38)19(13-37)48-30)20(49-31)14-46-28(43)17-8-4-2-5-9-17/h2-11,19-27,30-32,37-42,45H,12-16H2,1H3/t19-,20-,21+,22-,23+,24-,25-,26-,27-,30+,31+,32?,33+,34+,35-,36-/m1/s1.

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

[(2R,3S,4R,5R,6S)-6-[[(2S,3S,5S,6R,8S)-2-(benzoyloxymethyl)-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate has a molecular weight of 746.72 g/mol, XLogP of -1.67, 11 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6S)-6-[[(2S,3S,5S,6R,8S)-2-(benzoyloxymethyl)-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 71607929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).