3-[(2S,5S)-4,5-dihydroxy-6-methyl-3-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

C39H50O20 — CID 139597174

About 3-[(2S,5S)-4,5-dihydroxy-6-methyl-3-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

3-[(2S,5S)-4,5-dihydroxy-6-methyl-3-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (PubChem CID 139597174) has the molecular formula C39H50O20 and a molecular weight of 838.81 g/mol. Its IUPAC name is 3-[(2S,5S)-4,5-dihydroxy-6-methyl-3-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.

Molecular Properties

• Compound Name: 3-[(2S,5S)-4,5-dihydroxy-6-methyl-3-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
• PubChem CID: 139597174
• Molecular Formula: C39H50O20
• Molecular Weight: 838.81 g/mol
• Exact Mass: 838.29
• IUPAC Name: 3-[(2S,5S)-4,5-dihydroxy-6-methyl-3-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
• SMILES: COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4OC(CO)[C@@H](O)C(O)C4O)cc(O)c3c(=O)c2O[C@@H]2OC(C)[C@@H](O)C(O)C2O[C@@H]2OC(CO)[C@H](O)C(O)C2O)cc1
• InChI: InChI=1S/C39H50O20/c1-14(2)5-10-18-20(54-37-31(50)28(47)25(44)21(12-40)55-37)11-19(42)23-27(46)35(33(57-34(18)23)16-6-8-17(52-4)9-7-16)58-39-36(30(49)24(43)15(3)53-39)59-38-32(51)29(48)26(45)22(13-41)56-38/h5-9,11,15,21-22,24-26,28-32,36-45,47-51H,10,12-13H2,1-4H3/t15?,21?,22?,24-,25-,26+,28?,29?,30?,31?,32?,36?,37-,38+,39+/m1/s1
• InChIKey: SVXJDTNFJXKATR-STTMOUOHSA-N
• XLogP: -2.11
• TPSA: 317.35 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	838.81
LogP ≤ 5	-2.11
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5S)-4,5-dihydroxy-6-methyl-3-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?

The IUPAC name of 3-[(2S,5S)-4,5-dihydroxy-6-methyl-3-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (CID 139597174) is 3-[(2S,5S)-4,5-dihydroxy-6-methyl-3-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.

What is the SMILES notation for 3-[(2S,5S)-4,5-dihydroxy-6-methyl-3-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?

The canonical SMILES for 3-[(2S,5S)-4,5-dihydroxy-6-methyl-3-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4OC(CO)[C@@H](O)C(O)C4O)cc(O)c3c(=O)c2O[C@@H]2OC(C)[C@@H](O)C(O)C2O[C@@H]2OC(CO)[C@H](O)C(O)C2O)cc1.

What is the InChIKey of 3-[(2S,5S)-4,5-dihydroxy-6-methyl-3-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?

The InChIKey is SVXJDTNFJXKATR-STTMOUOHSA-N. The full InChI is InChI=1S/C39H50O20/c1-14(2)5-10-18-20(54-37-31(50)28(47)25(44)21(12-40)55-37)11-19(42)23-27(46)35(33(57-34(18)23)16-6-8-17(52-4)9-7-16)58-39-36(30(49)24(43)15(3)53-39)59-38-32(51)29(48)26(45)22(13-41)56-38/h5-9,11,15,21-22,24-26,28-32,36-45,47-51H,10,12-13H2,1-4H3/t15?,21?,22?,24-,25-,26+,28?,29?,30?,31?,32?,36?,37-,38+,39+/m1/s1.

What are the key properties of 3-[(2S,5S)-4,5-dihydroxy-6-methyl-3-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?

3-[(2S,5S)-4,5-dihydroxy-6-methyl-3-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one has a molecular weight of 838.81 g/mol, XLogP of -2.11, 12 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,5S)-4,5-dihydroxy-6-methyl-3-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 139597174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).