4-ethyl-7-(5-ethyl-4-formyl-1,6,7-trihydroxy-3-methylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methylnaphthalene-1-carbaldehyde

C28H26O8 — CID 59811712

IUPAC4-ethyl-7-(5-ethyl-4-formyl-1,6,7-trihydroxy-3-methylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methylnaphthalene-1-carbaldehyde
SMILESCCc1c(O)c(O)c(C=O)c2c(O)c(-c3c(C)c(C=O)c4c(CC)c(O)c(O)cc4c3O)c(C)cc12
InChIInChI=1S/C28H26O8/c1-5-13-15-7-11(3)20(28(36)23(15)18(10-30)27(35)26(13)34)21-12(4)17(9-29)22-14(6-2)24(32)19(31)8-16(22)25(21)33/h7-10,31-36H,5-6H2,1-4H3
InChIKeyJKVAKDVUPUYOOH-UHFFFAOYSA-N
MW490.51 g/mol
LogP5.26
Rot. Bonds5

About 4-ethyl-7-(5-ethyl-4-formyl-1,6,7-trihydroxy-3-methylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methylnaphthalene-1-carbaldehyde

4-ethyl-7-(5-ethyl-4-formyl-1,6,7-trihydroxy-3-methylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methylnaphthalene-1-carbaldehyde (PubChem CID 59811712) has the molecular formula C28H26O8 and a molecular weight of 490.51 g/mol. Its IUPAC name is 4-ethyl-7-(5-ethyl-4-formyl-1,6,7-trihydroxy-3-methylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methylnaphthalene-1-carbaldehyde.

Molecular Properties

Compound Name4-ethyl-7-(5-ethyl-4-formyl-1,6,7-trihydroxy-3-methylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methylnaphthalene-1-carbaldehyde
PubChem CID59811712
Molecular FormulaC28H26O8
Molecular Weight490.51 g/mol
Exact Mass490.16
IUPAC Name4-ethyl-7-(5-ethyl-4-formyl-1,6,7-trihydroxy-3-methylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methylnaphthalene-1-carbaldehyde
SMILESCCc1c(O)c(O)c(C=O)c2c(O)c(-c3c(C)c(C=O)c4c(CC)c(O)c(O)cc4c3O)c(C)cc12
InChIInChI=1S/C28H26O8/c1-5-13-15-7-11(3)20(28(36)23(15)18(10-30)27(35)26(13)34)21-12(4)17(9-29)22-14(6-2)24(32)19(31)8-16(22)25(21)33/h7-10,31-36H,5-6H2,1-4H3
InChIKeyJKVAKDVUPUYOOH-UHFFFAOYSA-N
XLogP5.26
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500490.51
LogP ≤ 55.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-7-(5-ethyl-4-formyl-1,6,7-trihydroxy-3-methylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methylnaphthalene-1-carbaldehyde?
The IUPAC name of 4-ethyl-7-(5-ethyl-4-formyl-1,6,7-trihydroxy-3-methylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methylnaphthalene-1-carbaldehyde (CID 59811712) is 4-ethyl-7-(5-ethyl-4-formyl-1,6,7-trihydroxy-3-methylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methylnaphthalene-1-carbaldehyde.
What is the SMILES notation for 4-ethyl-7-(5-ethyl-4-formyl-1,6,7-trihydroxy-3-methylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methylnaphthalene-1-carbaldehyde?
The canonical SMILES for 4-ethyl-7-(5-ethyl-4-formyl-1,6,7-trihydroxy-3-methylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methylnaphthalene-1-carbaldehyde is CCc1c(O)c(O)c(C=O)c2c(O)c(-c3c(C)c(C=O)c4c(CC)c(O)c(O)cc4c3O)c(C)cc12.
What is the InChIKey of 4-ethyl-7-(5-ethyl-4-formyl-1,6,7-trihydroxy-3-methylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methylnaphthalene-1-carbaldehyde?
The InChIKey is JKVAKDVUPUYOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O8/c1-5-13-15-7-11(3)20(28(36)23(15)18(10-30)27(35)26(13)34)21-12(4)17(9-29)22-14(6-2)24(32)19(31)8-16(22)25(21)33/h7-10,31-36H,5-6H2,1-4H3.
What are the key properties of 4-ethyl-7-(5-ethyl-4-formyl-1,6,7-trihydroxy-3-methylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methylnaphthalene-1-carbaldehyde?
4-ethyl-7-(5-ethyl-4-formyl-1,6,7-trihydroxy-3-methylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methylnaphthalene-1-carbaldehyde has a molecular weight of 490.51 g/mol, XLogP of 5.26, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-7-(5-ethyl-4-formyl-1,6,7-trihydroxy-3-methylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methylnaphthalene-1-carbaldehyde is sourced from PubChem (CID 59811712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).