[4-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-1-yl] acetate

C27H26O6 — CID 132580727

IUPAC[4-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-1-yl] acetate
SMILESCCC1=C(O)c2c(oc(-c3ccc(OC(C)=O)c4ccccc34)cc2=O)C(CC)(CC)C1=O
InChIInChI=1S/C27H26O6/c1-5-16-24(30)23-20(29)14-22(33-26(23)27(6-2,7-3)25(16)31)19-12-13-21(32-15(4)28)18-11-9-8-10-17(18)19/h8-14,30H,5-7H2,1-4H3
InChIKeyHSGTZIMOMVCYKO-UHFFFAOYSA-N
MW446.50 g/mol
LogP5.70
Rot. Bonds5

About [4-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-1-yl] acetate

[4-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-1-yl] acetate (PubChem CID 132580727) has the molecular formula C27H26O6 and a molecular weight of 446.50 g/mol. Its IUPAC name is [4-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-1-yl] acetate.

Molecular Properties

Compound Name[4-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-1-yl] acetate
PubChem CID132580727
Molecular FormulaC27H26O6
Molecular Weight446.50 g/mol
Exact Mass446.17
IUPAC Name[4-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-1-yl] acetate
SMILESCCC1=C(O)c2c(oc(-c3ccc(OC(C)=O)c4ccccc34)cc2=O)C(CC)(CC)C1=O
InChIInChI=1S/C27H26O6/c1-5-16-24(30)23-20(29)14-22(33-26(23)27(6-2,7-3)25(16)31)19-12-13-21(32-15(4)28)18-11-9-8-10-17(18)19/h8-14,30H,5-7H2,1-4H3
InChIKeyHSGTZIMOMVCYKO-UHFFFAOYSA-N
XLogP5.70
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.50
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-1-yl] acetate?
The IUPAC name of [4-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-1-yl] acetate (CID 132580727) is [4-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-1-yl] acetate.
What is the SMILES notation for [4-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-1-yl] acetate?
The canonical SMILES for [4-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-1-yl] acetate is CCC1=C(O)c2c(oc(-c3ccc(OC(C)=O)c4ccccc34)cc2=O)C(CC)(CC)C1=O.
What is the InChIKey of [4-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-1-yl] acetate?
The InChIKey is HSGTZIMOMVCYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26O6/c1-5-16-24(30)23-20(29)14-22(33-26(23)27(6-2,7-3)25(16)31)19-12-13-21(32-15(4)28)18-11-9-8-10-17(18)19/h8-14,30H,5-7H2,1-4H3.
What are the key properties of [4-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-1-yl] acetate?
[4-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-1-yl] acetate has a molecular weight of 446.50 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-1-yl] acetate is sourced from PubChem (CID 132580727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).