1-[6-(5-acetyl-1,6,7-trihydroxy-3-methylnaphthalen-2-yl)-2,3,5-trihydroxy-7-methylnaphthalen-1-yl]-2-phenylethanone

C32H26O8 — CID 131976750

IUPAC1-[6-(5-acetyl-1,6,7-trihydroxy-3-methylnaphthalen-2-yl)-2,3,5-trihydroxy-7-methylnaphthalen-1-yl]-2-phenylethanone
SMILESCC(=O)c1c(O)c(O)cc2c(O)c(-c3c(C)cc4c(C(=O)Cc5ccccc5)c(O)c(O)cc4c3O)c(C)cc12
InChIInChI=1S/C32H26O8/c1-14-9-18-20(12-23(35)31(39)27(18)16(3)33)29(37)25(14)26-15(2)10-19-21(30(26)38)13-24(36)32(40)28(19)22(34)11-17-7-5-4-6-8-17/h4-10,12-13,35-40H,11H2,1-3H3
InChIKeyYJFUHHUGQNYWCN-UHFFFAOYSA-N
MW538.55 g/mol
LogP6.14
Rot. Bonds5

About 1-[6-(5-acetyl-1,6,7-trihydroxy-3-methylnaphthalen-2-yl)-2,3,5-trihydroxy-7-methylnaphthalen-1-yl]-2-phenylethanone

1-[6-(5-acetyl-1,6,7-trihydroxy-3-methylnaphthalen-2-yl)-2,3,5-trihydroxy-7-methylnaphthalen-1-yl]-2-phenylethanone (PubChem CID 131976750) has the molecular formula C32H26O8 and a molecular weight of 538.55 g/mol. Its IUPAC name is 1-[6-(5-acetyl-1,6,7-trihydroxy-3-methylnaphthalen-2-yl)-2,3,5-trihydroxy-7-methylnaphthalen-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[6-(5-acetyl-1,6,7-trihydroxy-3-methylnaphthalen-2-yl)-2,3,5-trihydroxy-7-methylnaphthalen-1-yl]-2-phenylethanone
PubChem CID131976750
Molecular FormulaC32H26O8
Molecular Weight538.55 g/mol
Exact Mass538.16
IUPAC Name1-[6-(5-acetyl-1,6,7-trihydroxy-3-methylnaphthalen-2-yl)-2,3,5-trihydroxy-7-methylnaphthalen-1-yl]-2-phenylethanone
SMILESCC(=O)c1c(O)c(O)cc2c(O)c(-c3c(C)cc4c(C(=O)Cc5ccccc5)c(O)c(O)cc4c3O)c(C)cc12
InChIInChI=1S/C32H26O8/c1-14-9-18-20(12-23(35)31(39)27(18)16(3)33)29(37)25(14)26-15(2)10-19-21(30(26)38)13-24(36)32(40)28(19)22(34)11-17-7-5-4-6-8-17/h4-10,12-13,35-40H,11H2,1-3H3
InChIKeyYJFUHHUGQNYWCN-UHFFFAOYSA-N
XLogP6.14
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500538.55
LogP ≤ 56.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(5-acetyl-1,6,7-trihydroxy-3-methylnaphthalen-2-yl)-2,3,5-trihydroxy-7-methylnaphthalen-1-yl]-2-phenylethanone?
The IUPAC name of 1-[6-(5-acetyl-1,6,7-trihydroxy-3-methylnaphthalen-2-yl)-2,3,5-trihydroxy-7-methylnaphthalen-1-yl]-2-phenylethanone (CID 131976750) is 1-[6-(5-acetyl-1,6,7-trihydroxy-3-methylnaphthalen-2-yl)-2,3,5-trihydroxy-7-methylnaphthalen-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[6-(5-acetyl-1,6,7-trihydroxy-3-methylnaphthalen-2-yl)-2,3,5-trihydroxy-7-methylnaphthalen-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[6-(5-acetyl-1,6,7-trihydroxy-3-methylnaphthalen-2-yl)-2,3,5-trihydroxy-7-methylnaphthalen-1-yl]-2-phenylethanone is CC(=O)c1c(O)c(O)cc2c(O)c(-c3c(C)cc4c(C(=O)Cc5ccccc5)c(O)c(O)cc4c3O)c(C)cc12.
What is the InChIKey of 1-[6-(5-acetyl-1,6,7-trihydroxy-3-methylnaphthalen-2-yl)-2,3,5-trihydroxy-7-methylnaphthalen-1-yl]-2-phenylethanone?
The InChIKey is YJFUHHUGQNYWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26O8/c1-14-9-18-20(12-23(35)31(39)27(18)16(3)33)29(37)25(14)26-15(2)10-19-21(30(26)38)13-24(36)32(40)28(19)22(34)11-17-7-5-4-6-8-17/h4-10,12-13,35-40H,11H2,1-3H3.
What are the key properties of 1-[6-(5-acetyl-1,6,7-trihydroxy-3-methylnaphthalen-2-yl)-2,3,5-trihydroxy-7-methylnaphthalen-1-yl]-2-phenylethanone?
1-[6-(5-acetyl-1,6,7-trihydroxy-3-methylnaphthalen-2-yl)-2,3,5-trihydroxy-7-methylnaphthalen-1-yl]-2-phenylethanone has a molecular weight of 538.55 g/mol, XLogP of 6.14, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(5-acetyl-1,6,7-trihydroxy-3-methylnaphthalen-2-yl)-2,3,5-trihydroxy-7-methylnaphthalen-1-yl]-2-phenylethanone is sourced from PubChem (CID 131976750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).