7-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-(hydroxymethyl)-2-[3-hydroxy-5-(3-methylbut-2-enyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one

C39H50O22 — CID 75971676

About 7-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-(hydroxymethyl)-2-[3-hydroxy-5-(3-methylbut-2-enyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one

7-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-(hydroxymethyl)-2-[3-hydroxy-5-(3-methylbut-2-enyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one (PubChem CID 75971676) has the molecular formula C39H50O22 and a molecular weight of 870.81 g/mol. Its IUPAC name is 7-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-(hydroxymethyl)-2-[3-hydroxy-5-(3-methylbut-2-enyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one.

Molecular Properties

• Compound Name: 7-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-(hydroxymethyl)-2-[3-hydroxy-5-(3-methylbut-2-enyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
• PubChem CID: 75971676
• Molecular Formula: C39H50O22
• Molecular Weight: 870.81 g/mol
• Exact Mass: 870.28
• IUPAC Name: 7-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-(hydroxymethyl)-2-[3-hydroxy-5-(3-methylbut-2-enyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
• SMILES: CC(C)=CCc1cc(-c2oc3cc(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)cc(O)c3c(=O)c2CO)cc(O)c1OC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C39H50O22/c1-13(2)3-4-14-5-15(6-19(45)35(14)60-37-32(53)29(50)26(47)21(10-41)57-37)34-17(9-40)25(46)24-18(44)7-16(8-20(24)56-34)55-39-36(31(52)28(49)23(12-43)59-39)61-38-33(54)30(51)27(48)22(11-42)58-38/h3,5-8,21-23,26-33,36-45,47-54H,4,9-12H2,1-2H3
• InChIKey: XWEFVEFGSLLUFG-UHFFFAOYSA-N
• XLogP: -3.95
• TPSA: 368.81 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 22
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	870.81
LogP ≤ 5	-3.95
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-(hydroxymethyl)-2-[3-hydroxy-5-(3-methylbut-2-enyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one?

The IUPAC name of 7-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-(hydroxymethyl)-2-[3-hydroxy-5-(3-methylbut-2-enyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one (CID 75971676) is 7-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-(hydroxymethyl)-2-[3-hydroxy-5-(3-methylbut-2-enyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one.

What is the SMILES notation for 7-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-(hydroxymethyl)-2-[3-hydroxy-5-(3-methylbut-2-enyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one?

The canonical SMILES for 7-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-(hydroxymethyl)-2-[3-hydroxy-5-(3-methylbut-2-enyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one is CC(C)=CCc1cc(-c2oc3cc(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)cc(O)c3c(=O)c2CO)cc(O)c1OC1OC(CO)C(O)C(O)C1O.

What is the InChIKey of 7-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-(hydroxymethyl)-2-[3-hydroxy-5-(3-methylbut-2-enyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one?

The InChIKey is XWEFVEFGSLLUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50O22/c1-13(2)3-4-14-5-15(6-19(45)35(14)60-37-32(53)29(50)26(47)21(10-41)57-37)34-17(9-40)25(46)24-18(44)7-16(8-20(24)56-34)55-39-36(31(52)28(49)23(12-43)59-39)61-38-33(54)30(51)27(48)22(11-42)58-38/h3,5-8,21-23,26-33,36-45,47-54H,4,9-12H2,1-2H3.

What are the key properties of 7-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-(hydroxymethyl)-2-[3-hydroxy-5-(3-methylbut-2-enyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one?

7-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-(hydroxymethyl)-2-[3-hydroxy-5-(3-methylbut-2-enyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one has a molecular weight of 870.81 g/mol, XLogP of -3.95, 13 rotatable bonds, 14 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-(hydroxymethyl)-2-[3-hydroxy-5-(3-methylbut-2-enyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one is sourced from PubChem (CID 75971676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).