(2R,3S,4S,6S)-2-[3-[2-(ethylamino)ethoxy]-4-hydroxy-5-methoxyphenyl]-3-(2-hydroxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol

C27H39NO8 — CID 162866999

About (2R,3S,4S,6S)-2-[3-[2-(ethylamino)ethoxy]-4-hydroxy-5-methoxyphenyl]-3-(2-hydroxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol

(2R,3S,4S,6S)-2-[3-[2-(ethylamino)ethoxy]-4-hydroxy-5-methoxyphenyl]-3-(2-hydroxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol (PubChem CID 162866999) has the molecular formula C27H39NO8 and a molecular weight of 505.61 g/mol. Its IUPAC name is (2R,3S,4S,6S)-2-[3-[2-(ethylamino)ethoxy]-4-hydroxy-5-methoxyphenyl]-3-(2-hydroxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol.

Molecular Properties

• Compound Name: (2R,3S,4S,6S)-2-[3-[2-(ethylamino)ethoxy]-4-hydroxy-5-methoxyphenyl]-3-(2-hydroxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol
• PubChem CID: 162866999
• Molecular Formula: C27H39NO8
• Molecular Weight: 505.61 g/mol
• Exact Mass: 505.27
• IUPAC Name: (2R,3S,4S,6S)-2-[3-[2-(ethylamino)ethoxy]-4-hydroxy-5-methoxyphenyl]-3-(2-hydroxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol
• SMILES: CCNCCOc1cc([C@@H]2O[C@@H](CCc3ccc(O)c(OC)c3)C[C@H](O)[C@@H]2CCO)cc(OC)c1O
• InChI: InChI=1S/C27H39NO8/c1-4-28-10-12-35-25-15-18(14-24(34-3)26(25)32)27-20(9-11-29)22(31)16-19(36-27)7-5-17-6-8-21(30)23(13-17)33-2/h6,8,13-15,19-20,22,27-32H,4-5,7,9-12,16H2,1-3H3/t19-,20-,22-,27-/m0/s1
• InChIKey: FQSMDKKKLQJVIX-KIJKCAHBSA-N
• XLogP: 2.93
• TPSA: 129.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.61
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,6S)-2-[3-[2-(ethylamino)ethoxy]-4-hydroxy-5-methoxyphenyl]-3-(2-hydroxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol?

The IUPAC name of (2R,3S,4S,6S)-2-[3-[2-(ethylamino)ethoxy]-4-hydroxy-5-methoxyphenyl]-3-(2-hydroxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol (CID 162866999) is (2R,3S,4S,6S)-2-[3-[2-(ethylamino)ethoxy]-4-hydroxy-5-methoxyphenyl]-3-(2-hydroxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol.

What is the SMILES notation for (2R,3S,4S,6S)-2-[3-[2-(ethylamino)ethoxy]-4-hydroxy-5-methoxyphenyl]-3-(2-hydroxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol?

The canonical SMILES for (2R,3S,4S,6S)-2-[3-[2-(ethylamino)ethoxy]-4-hydroxy-5-methoxyphenyl]-3-(2-hydroxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol is CCNCCOc1cc([C@@H]2O[C@@H](CCc3ccc(O)c(OC)c3)C[C@H](O)[C@@H]2CCO)cc(OC)c1O.

What is the InChIKey of (2R,3S,4S,6S)-2-[3-[2-(ethylamino)ethoxy]-4-hydroxy-5-methoxyphenyl]-3-(2-hydroxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol?

The InChIKey is FQSMDKKKLQJVIX-KIJKCAHBSA-N. The full InChI is InChI=1S/C27H39NO8/c1-4-28-10-12-35-25-15-18(14-24(34-3)26(25)32)27-20(9-11-29)22(31)16-19(36-27)7-5-17-6-8-21(30)23(13-17)33-2/h6,8,13-15,19-20,22,27-32H,4-5,7,9-12,16H2,1-3H3/t19-,20-,22-,27-/m0/s1.

What are the key properties of (2R,3S,4S,6S)-2-[3-[2-(ethylamino)ethoxy]-4-hydroxy-5-methoxyphenyl]-3-(2-hydroxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol?

(2R,3S,4S,6S)-2-[3-[2-(ethylamino)ethoxy]-4-hydroxy-5-methoxyphenyl]-3-(2-hydroxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol has a molecular weight of 505.61 g/mol, XLogP of 2.93, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,6S)-2-[3-[2-(ethylamino)ethoxy]-4-hydroxy-5-methoxyphenyl]-3-(2-hydroxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol is sourced from PubChem (CID 162866999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).