[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl] 2,6,6-trimethylcyclohexene-1-carboxylate

C33H46O16 — CID 163339332

About [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl] 2,6,6-trimethylcyclohexene-1-carboxylate

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl] 2,6,6-trimethylcyclohexene-1-carboxylate (PubChem CID 163339332) has the molecular formula C33H46O16 and a molecular weight of 698.71 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl] 2,6,6-trimethylcyclohexene-1-carboxylate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl] 2,6,6-trimethylcyclohexene-1-carboxylate
• PubChem CID: 163339332
• Molecular Formula: C33H46O16
• Molecular Weight: 698.71 g/mol
• Exact Mass: 698.28
• IUPAC Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl] 2,6,6-trimethylcyclohexene-1-carboxylate
• SMILES: COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC(=O)C4=C(C)CCCC4(C)C)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O
• InChI: InChI=1S/C33H46O16/c1-15-7-6-10-33(2,3)22(15)30(42)49-32-29(41)27(39)25(37)20(48-32)14-46-31-28(40)26(38)24(36)19(47-31)13-45-21(34)9-8-16-11-17(43-4)23(35)18(12-16)44-5/h8-9,11-12,19-20,24-29,31-32,35-41H,6-7,10,13-14H2,1-5H3/b9-8+/t19-,20-,24-,25-,26+,27+,28-,29-,31-,32+/m1/s1
• InChIKey: IAUJDFGQJYEHHD-KPAWFWGMSA-N
• XLogP: -0.33
• TPSA: 240.36 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	698.71
LogP ≤ 5	-0.33
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl] 2,6,6-trimethylcyclohexene-1-carboxylate?

The IUPAC name of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl] 2,6,6-trimethylcyclohexene-1-carboxylate (CID 163339332) is [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl] 2,6,6-trimethylcyclohexene-1-carboxylate.

What is the SMILES notation for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl] 2,6,6-trimethylcyclohexene-1-carboxylate?

The canonical SMILES for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl] 2,6,6-trimethylcyclohexene-1-carboxylate is COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC(=O)C4=C(C)CCCC4(C)C)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O.

What is the InChIKey of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl] 2,6,6-trimethylcyclohexene-1-carboxylate?

The InChIKey is IAUJDFGQJYEHHD-KPAWFWGMSA-N. The full InChI is InChI=1S/C33H46O16/c1-15-7-6-10-33(2,3)22(15)30(42)49-32-29(41)27(39)25(37)20(48-32)14-46-31-28(40)26(38)24(36)19(47-31)13-45-21(34)9-8-16-11-17(43-4)23(35)18(12-16)44-5/h8-9,11-12,19-20,24-29,31-32,35-41H,6-7,10,13-14H2,1-5H3/b9-8+/t19-,20-,24-,25-,26+,27+,28-,29-,31-,32+/m1/s1.

What are the key properties of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl] 2,6,6-trimethylcyclohexene-1-carboxylate?

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl] 2,6,6-trimethylcyclohexene-1-carboxylate has a molecular weight of 698.71 g/mol, XLogP of -0.33, 11 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl] 2,6,6-trimethylcyclohexene-1-carboxylate is sourced from PubChem (CID 163339332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).