[(3R)-2-[1-[5,7-dihydroxy-3-[2-oxo-2-(3,4,5-trihydroxyphenyl)ethyl]-3,4,5,6-tetrahydro-2H-chromen-2-yl]-3,4,6-trihydroxy-5-oxobenzo[7]annulen-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

C44H36O19 — CID 135999151

About [(3R)-2-[1-[5,7-dihydroxy-3-[2-oxo-2-(3,4,5-trihydroxyphenyl)ethyl]-3,4,5,6-tetrahydro-2H-chromen-2-yl]-3,4,6-trihydroxy-5-oxobenzo[7]annulen-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

[(3R)-2-[1-[5,7-dihydroxy-3-[2-oxo-2-(3,4,5-trihydroxyphenyl)ethyl]-3,4,5,6-tetrahydro-2H-chromen-2-yl]-3,4,6-trihydroxy-5-oxobenzo[7]annulen-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate (PubChem CID 135999151) has the molecular formula C44H36O19 and a molecular weight of 868.75 g/mol. Its IUPAC name is [(3R)-2-[1-[5,7-dihydroxy-3-[2-oxo-2-(3,4,5-trihydroxyphenyl)ethyl]-3,4,5,6-tetrahydro-2H-chromen-2-yl]-3,4,6-trihydroxy-5-oxobenzo[7]annulen-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate.

Molecular Properties

• Compound Name: [(3R)-2-[1-[5,7-dihydroxy-3-[2-oxo-2-(3,4,5-trihydroxyphenyl)ethyl]-3,4,5,6-tetrahydro-2H-chromen-2-yl]-3,4,6-trihydroxy-5-oxobenzo[7]annulen-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
• PubChem CID: 135999151
• Molecular Formula: C44H36O19
• Molecular Weight: 868.75 g/mol
• Exact Mass: 868.19
• IUPAC Name: [(3R)-2-[1-[5,7-dihydroxy-3-[2-oxo-2-(3,4,5-trihydroxyphenyl)ethyl]-3,4,5,6-tetrahydro-2H-chromen-2-yl]-3,4,6-trihydroxy-5-oxobenzo[7]annulen-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
• SMILES: O=C(CC1CC2=C(C=C(O)CC2O)OC1c1cc(O)c(O)c2c(=O)c(O)cc(C3Oc4cc(O)cc(O)c4C[C@H]3OC(=O)c3cc(O)c(O)c(O)c3)cc12)c1cc(O)c(O)c(O)c1
• InChI: InChI=1S/C44H36O19/c45-19-9-26(48)23-2-16(5-25(47)15-3-28(50)38(56)29(51)4-15)42(61-34(23)11-19)22-13-33(55)41(59)37-21(22)1-17(6-32(54)40(37)58)43-36(14-24-27(49)10-20(46)12-35(24)62-43)63-44(60)18-7-30(52)39(57)31(53)8-18/h1,3-4,6-8,10-13,16,26,36,42-43,45-46,48-53,55-57,59H,2,5,9,14H2,(H,54,58)/t16?,26?,36-,42?,43?/m1/s1
• InChIKey: QHYNJAZGBVONDP-SCLXONSHSA-N
• XLogP: 4.67
• TPSA: 341.89 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 19
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	868.75
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-2-[1-[5,7-dihydroxy-3-[2-oxo-2-(3,4,5-trihydroxyphenyl)ethyl]-3,4,5,6-tetrahydro-2H-chromen-2-yl]-3,4,6-trihydroxy-5-oxobenzo[7]annulen-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate?

The IUPAC name of [(3R)-2-[1-[5,7-dihydroxy-3-[2-oxo-2-(3,4,5-trihydroxyphenyl)ethyl]-3,4,5,6-tetrahydro-2H-chromen-2-yl]-3,4,6-trihydroxy-5-oxobenzo[7]annulen-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate (CID 135999151) is [(3R)-2-[1-[5,7-dihydroxy-3-[2-oxo-2-(3,4,5-trihydroxyphenyl)ethyl]-3,4,5,6-tetrahydro-2H-chromen-2-yl]-3,4,6-trihydroxy-5-oxobenzo[7]annulen-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate.

What is the SMILES notation for [(3R)-2-[1-[5,7-dihydroxy-3-[2-oxo-2-(3,4,5-trihydroxyphenyl)ethyl]-3,4,5,6-tetrahydro-2H-chromen-2-yl]-3,4,6-trihydroxy-5-oxobenzo[7]annulen-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate?

The canonical SMILES for [(3R)-2-[1-[5,7-dihydroxy-3-[2-oxo-2-(3,4,5-trihydroxyphenyl)ethyl]-3,4,5,6-tetrahydro-2H-chromen-2-yl]-3,4,6-trihydroxy-5-oxobenzo[7]annulen-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate is O=C(CC1CC2=C(C=C(O)CC2O)OC1c1cc(O)c(O)c2c(=O)c(O)cc(C3Oc4cc(O)cc(O)c4C[C@H]3OC(=O)c3cc(O)c(O)c(O)c3)cc12)c1cc(O)c(O)c(O)c1.

What is the InChIKey of [(3R)-2-[1-[5,7-dihydroxy-3-[2-oxo-2-(3,4,5-trihydroxyphenyl)ethyl]-3,4,5,6-tetrahydro-2H-chromen-2-yl]-3,4,6-trihydroxy-5-oxobenzo[7]annulen-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate?

The InChIKey is QHYNJAZGBVONDP-SCLXONSHSA-N. The full InChI is InChI=1S/C44H36O19/c45-19-9-26(48)23-2-16(5-25(47)15-3-28(50)38(56)29(51)4-15)42(61-34(23)11-19)22-13-33(55)41(59)37-21(22)1-17(6-32(54)40(37)58)43-36(14-24-27(49)10-20(46)12-35(24)62-43)63-44(60)18-7-30(52)39(57)31(53)8-18/h1,3-4,6-8,10-13,16,26,36,42-43,45-46,48-53,55-57,59H,2,5,9,14H2,(H,54,58)/t16?,26?,36-,42?,43?/m1/s1.

What are the key properties of [(3R)-2-[1-[5,7-dihydroxy-3-[2-oxo-2-(3,4,5-trihydroxyphenyl)ethyl]-3,4,5,6-tetrahydro-2H-chromen-2-yl]-3,4,6-trihydroxy-5-oxobenzo[7]annulen-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate?

[(3R)-2-[1-[5,7-dihydroxy-3-[2-oxo-2-(3,4,5-trihydroxyphenyl)ethyl]-3,4,5,6-tetrahydro-2H-chromen-2-yl]-3,4,6-trihydroxy-5-oxobenzo[7]annulen-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate has a molecular weight of 868.75 g/mol, XLogP of 4.67, 7 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-2-[1-[5,7-dihydroxy-3-[2-oxo-2-(3,4,5-trihydroxyphenyl)ethyl]-3,4,5,6-tetrahydro-2H-chromen-2-yl]-3,4,6-trihydroxy-5-oxobenzo[7]annulen-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 135999151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).