(2S,3R,4R,5R,6S)-2-[3-[4-[(1R,2R)-1,3-dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propan-2-yl]oxyphenyl]propoxy]-6-methyloxane-3,4,5-triol

C26H36O11 — CID 162826788

About (2S,3R,4R,5R,6S)-2-[3-[4-[(1R,2R)-1,3-dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propan-2-yl]oxyphenyl]propoxy]-6-methyloxane-3,4,5-triol

(2S,3R,4R,5R,6S)-2-[3-[4-[(1R,2R)-1,3-dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propan-2-yl]oxyphenyl]propoxy]-6-methyloxane-3,4,5-triol (PubChem CID 162826788) has the molecular formula C26H36O11 and a molecular weight of 524.56 g/mol. Its IUPAC name is (2S,3R,4R,5R,6S)-2-[3-[4-[(1R,2R)-1,3-dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propan-2-yl]oxyphenyl]propoxy]-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4R,5R,6S)-2-[3-[4-[(1R,2R)-1,3-dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propan-2-yl]oxyphenyl]propoxy]-6-methyloxane-3,4,5-triol
• PubChem CID: 162826788
• Molecular Formula: C26H36O11
• Molecular Weight: 524.56 g/mol
• Exact Mass: 524.23
• IUPAC Name: (2S,3R,4R,5R,6S)-2-[3-[4-[(1R,2R)-1,3-dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propan-2-yl]oxyphenyl]propoxy]-6-methyloxane-3,4,5-triol
• SMILES: COc1cc([C@@H](O)[C@@H](CO)Oc2ccc(CCCO[C@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2)cc(OC)c1O
• InChI: InChI=1S/C26H36O11/c1-14-21(28)24(31)25(32)26(36-14)35-10-4-5-15-6-8-17(9-7-15)37-20(13-27)22(29)16-11-18(33-2)23(30)19(12-16)34-3/h6-9,11-12,14,20-22,24-32H,4-5,10,13H2,1-3H3/t14-,20+,21-,22+,24+,25+,26-/m0/s1
• InChIKey: ILSHLZKMDXCARJ-LBYARJRVSA-N
• XLogP: 0.66
• TPSA: 167.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	524.56
LogP ≤ 5	0.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6S)-2-[3-[4-[(1R,2R)-1,3-dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propan-2-yl]oxyphenyl]propoxy]-6-methyloxane-3,4,5-triol?

The IUPAC name of (2S,3R,4R,5R,6S)-2-[3-[4-[(1R,2R)-1,3-dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propan-2-yl]oxyphenyl]propoxy]-6-methyloxane-3,4,5-triol (CID 162826788) is (2S,3R,4R,5R,6S)-2-[3-[4-[(1R,2R)-1,3-dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propan-2-yl]oxyphenyl]propoxy]-6-methyloxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4R,5R,6S)-2-[3-[4-[(1R,2R)-1,3-dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propan-2-yl]oxyphenyl]propoxy]-6-methyloxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4R,5R,6S)-2-[3-[4-[(1R,2R)-1,3-dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propan-2-yl]oxyphenyl]propoxy]-6-methyloxane-3,4,5-triol is COc1cc([C@@H](O)[C@@H](CO)Oc2ccc(CCCO[C@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2)cc(OC)c1O.

What is the InChIKey of (2S,3R,4R,5R,6S)-2-[3-[4-[(1R,2R)-1,3-dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propan-2-yl]oxyphenyl]propoxy]-6-methyloxane-3,4,5-triol?

The InChIKey is ILSHLZKMDXCARJ-LBYARJRVSA-N. The full InChI is InChI=1S/C26H36O11/c1-14-21(28)24(31)25(32)26(36-14)35-10-4-5-15-6-8-17(9-7-15)37-20(13-27)22(29)16-11-18(33-2)23(30)19(12-16)34-3/h6-9,11-12,14,20-22,24-32H,4-5,10,13H2,1-3H3/t14-,20+,21-,22+,24+,25+,26-/m0/s1.

What are the key properties of (2S,3R,4R,5R,6S)-2-[3-[4-[(1R,2R)-1,3-dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propan-2-yl]oxyphenyl]propoxy]-6-methyloxane-3,4,5-triol?

(2S,3R,4R,5R,6S)-2-[3-[4-[(1R,2R)-1,3-dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propan-2-yl]oxyphenyl]propoxy]-6-methyloxane-3,4,5-triol has a molecular weight of 524.56 g/mol, XLogP of 0.66, 12 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5R,6S)-2-[3-[4-[(1R,2R)-1,3-dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propan-2-yl]oxyphenyl]propoxy]-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 162826788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).