[2-[1-[3-(3,5-dihydroxy-4-methoxybenzoyl)oxy-5,7-dihydroxy-3,4-dihydro-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

C44H34O20 — CID 135993847

IUPAC[2-[1-[3-(3,5-dihydroxy-4-methoxybenzoyl)oxy-5,7-dihydroxy-3,4-dihydro-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
SMILESCOc1c(O)cc(C(=O)OC2Cc3c(O)cc(O)cc3OC2c2cc(O)c(O)c3c(=O)c(O)cc(C4Oc5cc(O)cc(O)c5CC4OC(=O)c4cc(O)c(O)c(O)c4)cc23)cc1O
InChIInChI=1S/C44H34O20/c1-60-42-30(53)6-17(7-31(42)54)44(59)64-35-14-23-25(48)9-19(46)11-33(23)62-41(35)21-12-29(52)39(57)36-20(21)2-15(3-28(51)38(36)56)40-34(13-22-24(47)8-18(45)10-32(22)61-40)63-43(58)16-4-26(49)37(55)27(50)5-16/h2-12,34-35,40-41,45-50,52-55,57H,13-14H2,1H3,(H,51,56)
InChIKeyKERLJALODOJRHQ-UHFFFAOYSA-N
MW882.74 g/mol
LogP4.48
Rot. Bonds7

About [2-[1-[3-(3,5-dihydroxy-4-methoxybenzoyl)oxy-5,7-dihydroxy-3,4-dihydro-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

[2-[1-[3-(3,5-dihydroxy-4-methoxybenzoyl)oxy-5,7-dihydroxy-3,4-dihydro-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 135993847) has the molecular formula C44H34O20 and a molecular weight of 882.74 g/mol. Its IUPAC name is [2-[1-[3-(3,5-dihydroxy-4-methoxybenzoyl)oxy-5,7-dihydroxy-3,4-dihydro-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[2-[1-[3-(3,5-dihydroxy-4-methoxybenzoyl)oxy-5,7-dihydroxy-3,4-dihydro-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 CID135993847
Molecular FormulaC44H34O20
Molecular Weight882.74 g/mol
Exact Mass882.16
IUPAC Name[2-[1-[3-(3,5-dihydroxy-4-methoxybenzoyl)oxy-5,7-dihydroxy-3,4-dihydro-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
SMILESCOc1c(O)cc(C(=O)OC2Cc3c(O)cc(O)cc3OC2c2cc(O)c(O)c3c(=O)c(O)cc(C4Oc5cc(O)cc(O)c5CC4OC(=O)c4cc(O)c(O)c(O)c4)cc23)cc1O
InChIInChI=1S/C44H34O20/c1-60-42-30(53)6-17(7-31(42)54)44(59)64-35-14-23-25(48)9-19(46)11-33(23)62-41(35)21-12-29(52)39(57)36-20(21)2-15(3-28(51)38(36)56)40-34(13-22-24(47)8-18(45)10-32(22)61-40)63-43(58)16-4-26(49)37(55)27(50)5-16/h2-12,34-35,40-41,45-50,52-55,57H,13-14H2,1H3,(H,51,56)
InChIKeyKERLJALODOJRHQ-UHFFFAOYSA-N
XLogP4.48
TPSA340.12 Ų
H-Bond Donors12
H-Bond Acceptors20
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500882.74
LogP ≤ 54.48
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze [2-[1-[3-(3,5-dihydroxy-4-methoxybenzoyl)oxy-5,7-dihydroxy-3,4-dihydro-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[1-[3-(3,5-dihydroxy-4-methoxybenzoyl)oxy-5,7-dihydroxy-3,4-dihydro-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 [2-[1-[3-(3,5-dihydroxy-4-methoxybenzoyl)oxy-5,7-dihydroxy-3,4-dihydro-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 135993847) is [2-[1-[3-(3,5-dihydroxy-4-methoxybenzoyl)oxy-5,7-dihydroxy-3,4-dihydro-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 [2-[1-[3-(3,5-dihydroxy-4-methoxybenzoyl)oxy-5,7-dihydroxy-3,4-dihydro-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 [2-[1-[3-(3,5-dihydroxy-4-methoxybenzoyl)oxy-5,7-dihydroxy-3,4-dihydro-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 COc1c(O)cc(C(=O)OC2Cc3c(O)cc(O)cc3OC2c2cc(O)c(O)c3c(=O)c(O)cc(C4Oc5cc(O)cc(O)c5CC4OC(=O)c4cc(O)c(O)c(O)c4)cc23)cc1O.
What is the InChIKey of [2-[1-[3-(3,5-dihydroxy-4-methoxybenzoyl)oxy-5,7-dihydroxy-3,4-dihydro-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 KERLJALODOJRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34O20/c1-60-42-30(53)6-17(7-31(42)54)44(59)64-35-14-23-25(48)9-19(46)11-33(23)62-41(35)21-12-29(52)39(57)36-20(21)2-15(3-28(51)38(36)56)40-34(13-22-24(47)8-18(45)10-32(22)61-40)63-43(58)16-4-26(49)37(55)27(50)5-16/h2-12,34-35,40-41,45-50,52-55,57H,13-14H2,1H3,(H,51,56).
What are the key properties of [2-[1-[3-(3,5-dihydroxy-4-methoxybenzoyl)oxy-5,7-dihydroxy-3,4-dihydro-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?
[2-[1-[3-(3,5-dihydroxy-4-methoxybenzoyl)oxy-5,7-dihydroxy-3,4-dihydro-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 882.74 g/mol, XLogP of 4.48, 7 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[3-(3,5-dihydroxy-4-methoxybenzoyl)oxy-5,7-dihydroxy-3,4-dihydro-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 135993847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).