7-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-(4-hydroxyphenyl)-5-methoxychromen-4-one

C27H30O14 — CID 163022881

About 7-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-(4-hydroxyphenyl)-5-methoxychromen-4-one

7-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-(4-hydroxyphenyl)-5-methoxychromen-4-one (PubChem CID 163022881) has the molecular formula C27H30O14 and a molecular weight of 578.52 g/mol. Its IUPAC name is 7-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-(4-hydroxyphenyl)-5-methoxychromen-4-one.

Molecular Properties

• Compound Name: 7-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-(4-hydroxyphenyl)-5-methoxychromen-4-one
• PubChem CID: 163022881
• Molecular Formula: C27H30O14
• Molecular Weight: 578.52 g/mol
• Exact Mass: 578.16
• IUPAC Name: 7-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-(4-hydroxyphenyl)-5-methoxychromen-4-one
• SMILES: COc1cc(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)cc2occ(-c3ccc(O)cc3)c(=O)c12
• InChI: InChI=1S/C27H30O14/c1-36-16-6-14(7-17-19(16)20(30)15(8-37-17)12-2-4-13(29)5-3-12)40-25-23(33)22(32)21(31)18(41-25)9-38-26-24(34)27(35,10-28)11-39-26/h2-8,18,21-26,28-29,31-35H,9-11H2,1H3
• InChIKey: IHLMTWAVWALTCT-UHFFFAOYSA-N
• XLogP: -1.18
• TPSA: 217.97 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	578.52
LogP ≤ 5	-1.18
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 7-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-(4-hydroxyphenyl)-5-methoxychromen-4-one?

The IUPAC name of 7-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-(4-hydroxyphenyl)-5-methoxychromen-4-one (CID 163022881) is 7-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-(4-hydroxyphenyl)-5-methoxychromen-4-one.

What is the SMILES notation for 7-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-(4-hydroxyphenyl)-5-methoxychromen-4-one?

The canonical SMILES for 7-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-(4-hydroxyphenyl)-5-methoxychromen-4-one is COc1cc(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)cc2occ(-c3ccc(O)cc3)c(=O)c12.

What is the InChIKey of 7-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-(4-hydroxyphenyl)-5-methoxychromen-4-one?

The InChIKey is IHLMTWAVWALTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O14/c1-36-16-6-14(7-17-19(16)20(30)15(8-37-17)12-2-4-13(29)5-3-12)40-25-23(33)22(32)21(31)18(41-25)9-38-26-24(34)27(35,10-28)11-39-26/h2-8,18,21-26,28-29,31-35H,9-11H2,1H3.

What are the key properties of 7-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-(4-hydroxyphenyl)-5-methoxychromen-4-one?

7-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-(4-hydroxyphenyl)-5-methoxychromen-4-one has a molecular weight of 578.52 g/mol, XLogP of -1.18, 8 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-(4-hydroxyphenyl)-5-methoxychromen-4-one is sourced from PubChem (CID 163022881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).