[(2R,3R)-2-(4-butan-2-yl-3,5-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4-dihydroxy-5-methoxybenzoate

C27H28O10 — CID 101115400

About [(2R,3R)-2-(4-butan-2-yl-3,5-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4-dihydroxy-5-methoxybenzoate

[(2R,3R)-2-(4-butan-2-yl-3,5-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4-dihydroxy-5-methoxybenzoate (PubChem CID 101115400) has the molecular formula C27H28O10 and a molecular weight of 512.51 g/mol. Its IUPAC name is [(2R,3R)-2-(4-butan-2-yl-3,5-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4-dihydroxy-5-methoxybenzoate.

Molecular Properties

• Compound Name: [(2R,3R)-2-(4-butan-2-yl-3,5-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4-dihydroxy-5-methoxybenzoate
• PubChem CID: 101115400
• Molecular Formula: C27H28O10
• Molecular Weight: 512.51 g/mol
• Exact Mass: 512.17
• IUPAC Name: [(2R,3R)-2-(4-butan-2-yl-3,5-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4-dihydroxy-5-methoxybenzoate
• SMILES: CCC(C)c1c(O)cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2OC(=O)c2cc(O)c(O)c(OC)c2)cc1O
• InChI: InChI=1S/C27H28O10/c1-4-12(2)24-18(30)5-13(6-19(24)31)26-23(11-16-17(29)9-15(28)10-21(16)36-26)37-27(34)14-7-20(32)25(33)22(8-14)35-3/h5-10,12,23,26,28-33H,4,11H2,1-3H3/t12?,23-,26-/m1/s1
• InChIKey: WSKVBXQQUFCXIE-QYXDLXGESA-N
• XLogP: 4.34
• TPSA: 166.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.51
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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 [(2R,3R)-2-(4-butan-2-yl-3,5-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4-dihydroxy-5-methoxybenzoate?

The IUPAC name of [(2R,3R)-2-(4-butan-2-yl-3,5-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4-dihydroxy-5-methoxybenzoate (CID 101115400) is [(2R,3R)-2-(4-butan-2-yl-3,5-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4-dihydroxy-5-methoxybenzoate.

What is the SMILES notation for [(2R,3R)-2-(4-butan-2-yl-3,5-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4-dihydroxy-5-methoxybenzoate?

The canonical SMILES for [(2R,3R)-2-(4-butan-2-yl-3,5-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4-dihydroxy-5-methoxybenzoate is CCC(C)c1c(O)cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2OC(=O)c2cc(O)c(O)c(OC)c2)cc1O.

What is the InChIKey of [(2R,3R)-2-(4-butan-2-yl-3,5-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4-dihydroxy-5-methoxybenzoate?

The InChIKey is WSKVBXQQUFCXIE-QYXDLXGESA-N. The full InChI is InChI=1S/C27H28O10/c1-4-12(2)24-18(30)5-13(6-19(24)31)26-23(11-16-17(29)9-15(28)10-21(16)36-26)37-27(34)14-7-20(32)25(33)22(8-14)35-3/h5-10,12,23,26,28-33H,4,11H2,1-3H3/t12?,23-,26-/m1/s1.

What are the key properties of [(2R,3R)-2-(4-butan-2-yl-3,5-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4-dihydroxy-5-methoxybenzoate?

[(2R,3R)-2-(4-butan-2-yl-3,5-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4-dihydroxy-5-methoxybenzoate has a molecular weight of 512.51 g/mol, XLogP of 4.34, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R)-2-(4-butan-2-yl-3,5-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4-dihydroxy-5-methoxybenzoate is sourced from PubChem (CID 101115400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).