6-methoxy-3-(4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one

C29H34O14 — CID 162891221

About 6-methoxy-3-(4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one

6-methoxy-3-(4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one (PubChem CID 162891221) has the molecular formula C29H34O14 and a molecular weight of 606.58 g/mol. Its IUPAC name is 6-methoxy-3-(4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one.

Molecular Properties

• Compound Name: 6-methoxy-3-(4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one
• PubChem CID: 162891221
• Molecular Formula: C29H34O14
• Molecular Weight: 606.58 g/mol
• Exact Mass: 606.19
• IUPAC Name: 6-methoxy-3-(4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one
• SMILES: COc1ccc(-c2coc3cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)c(OC)cc3c2=O)cc1
• InChI: InChI=1S/C29H34O14/c1-12-21(30)24(33)26(35)28(41-12)40-11-20-23(32)25(34)27(36)29(43-20)42-19-9-17-15(8-18(19)38-3)22(31)16(10-39-17)13-4-6-14(37-2)7-5-13/h4-10,12,20-21,23-30,32-36H,11H2,1-3H3
• InChIKey: MOCLEWVMFMAVFB-UHFFFAOYSA-N
• XLogP: -0.49
• TPSA: 206.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	606.58
LogP ≤ 5	-0.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-3-(4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one?

The IUPAC name of 6-methoxy-3-(4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one (CID 162891221) is 6-methoxy-3-(4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one.

What is the SMILES notation for 6-methoxy-3-(4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one?

The canonical SMILES for 6-methoxy-3-(4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one is COc1ccc(-c2coc3cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)c(OC)cc3c2=O)cc1.

What is the InChIKey of 6-methoxy-3-(4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one?

The InChIKey is MOCLEWVMFMAVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O14/c1-12-21(30)24(33)26(35)28(41-12)40-11-20-23(32)25(34)27(36)29(43-20)42-19-9-17-15(8-18(19)38-3)22(31)16(10-39-17)13-4-6-14(37-2)7-5-13/h4-10,12,20-21,23-30,32-36H,11H2,1-3H3.

What are the key properties of 6-methoxy-3-(4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one?

6-methoxy-3-(4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one has a molecular weight of 606.58 g/mol, XLogP of -0.49, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methoxy-3-(4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 162891221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).