[5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromen-3-yl] acetate

C40H36O17 — CID 21018988

About [5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromen-3-yl] acetate

[5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromen-3-yl] acetate (PubChem CID 21018988) has the molecular formula C40H36O17 and a molecular weight of 788.71 g/mol. Its IUPAC name is [5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromen-3-yl] acetate.

Molecular Properties

• Compound Name: [5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromen-3-yl] acetate
• PubChem CID: 21018988
• Molecular Formula: C40H36O17
• Molecular Weight: 788.71 g/mol
• Exact Mass: 788.20
• IUPAC Name: [5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromen-3-yl] acetate
• SMILES: CC(=O)Oc1ccc(C2Oc3c(c(OC(C)=O)cc(OC(C)=O)c3C3c4c(O)cc(O)cc4OC(c4ccc(O)c(O)c4)C3O)CC2OC(C)=O)cc1OC(C)=O
• InChI: InChI=1S/C40H36O17/c1-16(41)51-28-9-7-22(11-30(28)53-18(3)43)38-33(55-20(5)45)14-24-29(52-17(2)42)15-32(54-19(4)44)35(40(24)57-38)36-34-27(49)12-23(46)13-31(34)56-39(37(36)50)21-6-8-25(47)26(48)10-21/h6-13,15,33,36-39,46-50H,14H2,1-5H3
• InChIKey: BTWVSMUQHSJNCI-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 251.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.71
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromen-3-yl] acetate?

The IUPAC name of [5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromen-3-yl] acetate (CID 21018988) is [5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromen-3-yl] acetate.

What is the SMILES notation for [5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromen-3-yl] acetate?

The canonical SMILES for [5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromen-3-yl] acetate is CC(=O)Oc1ccc(C2Oc3c(c(OC(C)=O)cc(OC(C)=O)c3C3c4c(O)cc(O)cc4OC(c4ccc(O)c(O)c4)C3O)CC2OC(C)=O)cc1OC(C)=O.

What is the InChIKey of [5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromen-3-yl] acetate?

The InChIKey is BTWVSMUQHSJNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36O17/c1-16(41)51-28-9-7-22(11-30(28)53-18(3)43)38-33(55-20(5)45)14-24-29(52-17(2)42)15-32(54-19(4)44)35(40(24)57-38)36-34-27(49)12-23(46)13-31(34)56-39(37(36)50)21-6-8-25(47)26(48)10-21/h6-13,15,33,36-39,46-50H,14H2,1-5H3.

What are the key properties of [5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromen-3-yl] acetate?

[5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromen-3-yl] acetate has a molecular weight of 788.71 g/mol, XLogP of 4.44, 8 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromen-3-yl] acetate is sourced from PubChem (CID 21018988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).