[2-[1-(3-acetyloxy-5,7-dimethoxy-3,4-dihydro-2H-chromen-2-yl)-3,4,6-trimethoxy-5-oxobenzo[7]annulen-8-yl]-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trimethoxybenzoate

C48H50O17 — CID 163055685

About [2-[1-(3-acetyloxy-5,7-dimethoxy-3,4-dihydro-2H-chromen-2-yl)-3,4,6-trimethoxy-5-oxobenzo[7]annulen-8-yl]-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trimethoxybenzoate

[2-[1-(3-acetyloxy-5,7-dimethoxy-3,4-dihydro-2H-chromen-2-yl)-3,4,6-trimethoxy-5-oxobenzo[7]annulen-8-yl]-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trimethoxybenzoate (PubChem CID 163055685) has the molecular formula C48H50O17 and a molecular weight of 898.91 g/mol. Its IUPAC name is [2-[1-(3-acetyloxy-5,7-dimethoxy-3,4-dihydro-2H-chromen-2-yl)-3,4,6-trimethoxy-5-oxobenzo[7]annulen-8-yl]-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trimethoxybenzoate.

Molecular Properties

• Compound Name: [2-[1-(3-acetyloxy-5,7-dimethoxy-3,4-dihydro-2H-chromen-2-yl)-3,4,6-trimethoxy-5-oxobenzo[7]annulen-8-yl]-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trimethoxybenzoate
• PubChem CID: 163055685
• Molecular Formula: C48H50O17
• Molecular Weight: 898.91 g/mol
• Exact Mass: 898.30
• IUPAC Name: [2-[1-(3-acetyloxy-5,7-dimethoxy-3,4-dihydro-2H-chromen-2-yl)-3,4,6-trimethoxy-5-oxobenzo[7]annulen-8-yl]-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trimethoxybenzoate
• SMILES: COc1cc(OC)c2c(c1)OC(c1cc(OC)c(=O)c3c(OC)c(OC)cc(C4Oc5cc(OC)cc(OC)c5CC4OC(C)=O)c3c1)C(OC(=O)c1cc(OC)c(OC)c(OC)c1)C2
• InChI: InChI=1S/C48H50O17/c1-23(49)62-41-22-31-33(55-5)17-27(53-3)19-35(31)64-45(41)29-20-39(59-9)47(61-11)42-28(29)12-24(13-36(56-6)43(42)50)44-40(21-30-32(54-4)16-26(52-2)18-34(30)63-44)65-48(51)25-14-37(57-7)46(60-10)38(15-25)58-8/h12-20,40-41,44-45H,21-22H2,1-11H3
• InChIKey: JVFUIEUKWNJTEX-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 180.43 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	898.91
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of [2-[1-(3-acetyloxy-5,7-dimethoxy-3,4-dihydro-2H-chromen-2-yl)-3,4,6-trimethoxy-5-oxobenzo[7]annulen-8-yl]-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trimethoxybenzoate?

The IUPAC name of [2-[1-(3-acetyloxy-5,7-dimethoxy-3,4-dihydro-2H-chromen-2-yl)-3,4,6-trimethoxy-5-oxobenzo[7]annulen-8-yl]-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trimethoxybenzoate (CID 163055685) is [2-[1-(3-acetyloxy-5,7-dimethoxy-3,4-dihydro-2H-chromen-2-yl)-3,4,6-trimethoxy-5-oxobenzo[7]annulen-8-yl]-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trimethoxybenzoate.

What is the SMILES notation for [2-[1-(3-acetyloxy-5,7-dimethoxy-3,4-dihydro-2H-chromen-2-yl)-3,4,6-trimethoxy-5-oxobenzo[7]annulen-8-yl]-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trimethoxybenzoate?

The canonical SMILES for [2-[1-(3-acetyloxy-5,7-dimethoxy-3,4-dihydro-2H-chromen-2-yl)-3,4,6-trimethoxy-5-oxobenzo[7]annulen-8-yl]-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trimethoxybenzoate is COc1cc(OC)c2c(c1)OC(c1cc(OC)c(=O)c3c(OC)c(OC)cc(C4Oc5cc(OC)cc(OC)c5CC4OC(C)=O)c3c1)C(OC(=O)c1cc(OC)c(OC)c(OC)c1)C2.

What is the InChIKey of [2-[1-(3-acetyloxy-5,7-dimethoxy-3,4-dihydro-2H-chromen-2-yl)-3,4,6-trimethoxy-5-oxobenzo[7]annulen-8-yl]-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trimethoxybenzoate?

The InChIKey is JVFUIEUKWNJTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H50O17/c1-23(49)62-41-22-31-33(55-5)17-27(53-3)19-35(31)64-45(41)29-20-39(59-9)47(61-11)42-28(29)12-24(13-36(56-6)43(42)50)44-40(21-30-32(54-4)16-26(52-2)18-34(30)63-44)65-48(51)25-14-37(57-7)46(60-10)38(15-25)58-8/h12-20,40-41,44-45H,21-22H2,1-11H3.

What are the key properties of [2-[1-(3-acetyloxy-5,7-dimethoxy-3,4-dihydro-2H-chromen-2-yl)-3,4,6-trimethoxy-5-oxobenzo[7]annulen-8-yl]-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trimethoxybenzoate?

[2-[1-(3-acetyloxy-5,7-dimethoxy-3,4-dihydro-2H-chromen-2-yl)-3,4,6-trimethoxy-5-oxobenzo[7]annulen-8-yl]-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trimethoxybenzoate has a molecular weight of 898.91 g/mol, XLogP of 6.80, 15 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-(3-acetyloxy-5,7-dimethoxy-3,4-dihydro-2H-chromen-2-yl)-3,4,6-trimethoxy-5-oxobenzo[7]annulen-8-yl]-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 163055685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).