[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate

C37H46O17 — CID 42636907

About [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate (PubChem CID 42636907) has the molecular formula C37H46O17 and a molecular weight of 762.76 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
• PubChem CID: 42636907
• Molecular Formula: C37H46O17
• Molecular Weight: 762.76 g/mol
• Exact Mass: 762.27
• IUPAC Name: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
• SMILES: COc1cc(C(=O)OC[C@H]2O[C@H](OC[C@H]3[C@H](CO)Cc4cc(OC)c(O)c(OC)c4[C@@H]3c3cc(OC)c(O)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O
• InChI: InChI=1S/C37H46O17/c1-46-21-9-17(10-22(47-2)29(21)39)27-20(19(13-38)7-16-8-25(50-5)32(42)35(51-6)28(16)27)14-53-37-34(44)33(43)31(41)26(54-37)15-52-36(45)18-11-23(48-3)30(40)24(12-18)49-4/h8-12,19-20,26-27,31,33-34,37-44H,7,13-15H2,1-6H3/t19-,20-,26+,27+,31+,33-,34+,37-/m0/s1
• InChIKey: MOWWZHZWSQWKPT-ZBFIHMRLSA-N
• XLogP: 1.45
• TPSA: 241.75 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	762.76
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate?

The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate (CID 42636907) is [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate is COc1cc(C(=O)OC[C@H]2O[C@H](OC[C@H]3[C@H](CO)Cc4cc(OC)c(O)c(OC)c4[C@@H]3c3cc(OC)c(O)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O.

What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate?

The InChIKey is MOWWZHZWSQWKPT-ZBFIHMRLSA-N. The full InChI is InChI=1S/C37H46O17/c1-46-21-9-17(10-22(47-2)29(21)39)27-20(19(13-38)7-16-8-25(50-5)32(42)35(51-6)28(16)27)14-53-37-34(44)33(43)31(41)26(54-37)15-52-36(45)18-11-23(48-3)30(40)24(12-18)49-4/h8-12,19-20,26-27,31,33-34,37-44H,7,13-15H2,1-6H3/t19-,20-,26+,27+,31+,33-,34+,37-/m0/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate?

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate has a molecular weight of 762.76 g/mol, XLogP of 1.45, 14 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate is sourced from PubChem (CID 42636907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).