[3-(5,7-dimethoxy-8-oxo-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-8-methoxynaphthalen-1-yl] acetate

C23H20O6 — CID 102374321

IUPAC[3-(5,7-dimethoxy-8-oxo-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-8-methoxynaphthalen-1-yl] acetate
SMILESCOc1cccc2c1C(OC)(c1cc(OC(C)=O)c3c(OC)cccc3c1)C2=O
InChIInChI=1S/C23H20O6/c1-13(24)29-19-12-15(11-14-7-5-9-17(26-2)20(14)19)23(28-4)21-16(22(23)25)8-6-10-18(21)27-3/h5-12H,1-4H3
InChIKeyLASCKUIGFOSTFR-UHFFFAOYSA-N
MW392.41 g/mol
LogP3.87
Rot. Bonds5

About [3-(5,7-dimethoxy-8-oxo-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-8-methoxynaphthalen-1-yl] acetate

[3-(5,7-dimethoxy-8-oxo-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-8-methoxynaphthalen-1-yl] acetate (PubChem CID 102374321) has the molecular formula C23H20O6 and a molecular weight of 392.41 g/mol. Its IUPAC name is [3-(5,7-dimethoxy-8-oxo-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-8-methoxynaphthalen-1-yl] acetate.

Molecular Properties

Compound Name[3-(5,7-dimethoxy-8-oxo-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-8-methoxynaphthalen-1-yl] acetate
PubChem CID102374321
Molecular FormulaC23H20O6
Molecular Weight392.41 g/mol
Exact Mass392.13
IUPAC Name[3-(5,7-dimethoxy-8-oxo-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-8-methoxynaphthalen-1-yl] acetate
SMILESCOc1cccc2c1C(OC)(c1cc(OC(C)=O)c3c(OC)cccc3c1)C2=O
InChIInChI=1S/C23H20O6/c1-13(24)29-19-12-15(11-14-7-5-9-17(26-2)20(14)19)23(28-4)21-16(22(23)25)8-6-10-18(21)27-3/h5-12H,1-4H3
InChIKeyLASCKUIGFOSTFR-UHFFFAOYSA-N
XLogP3.87
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-acetyloxy-3,8-dimethoxynaphthalen-1-yl) acetate
CID 19873029
(3-acetyl-4-hydroxy-8-methoxynaphthalen-1-yl) acetate
CID 162747341
(2-acetyl-3-methoxyphenyl) acetate
CID 15090735
(2-acetyloxy-3-methoxyphenyl) acetate
CID 11564821
(2,3-dimethoxy-7-oxocyclohepta-1,3,5-trien-1-yl) acetate
CID 135037831
(6-methoxynaphthalen-1-yl) acetate
CID 11424471
(2,3-diacetyloxy-4-hydroxy-5-oxobenzo[7]annulen-6-yl) acetate
CID 71505385
[4-[(Z)-(1,3-dioxobenzo[de]isoquinolin-2-yl)iminomethyl]-2-methoxyphenyl] acetate
CID 8979943
(1-hydroxy-8-methoxy-9,10-dioxoanthracen-2-yl) acetate
CID 67569882
[4-acetyloxy-5-(2-aminoethyl)naphthalen-2-yl] acetate
CID 54271658
(4-acetyloxy-3-methoxy-8-methylnaphthalen-1-yl) acetate
CID 19872716
acetyl 2,6-dimethoxybenzoate
CID 57154954

Frequently Asked Questions

What is the IUPAC name of [3-(5,7-dimethoxy-8-oxo-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-8-methoxynaphthalen-1-yl] acetate?
The IUPAC name of [3-(5,7-dimethoxy-8-oxo-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-8-methoxynaphthalen-1-yl] acetate (CID 102374321) is [3-(5,7-dimethoxy-8-oxo-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-8-methoxynaphthalen-1-yl] acetate.
What is the SMILES notation for [3-(5,7-dimethoxy-8-oxo-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-8-methoxynaphthalen-1-yl] acetate?
The canonical SMILES for [3-(5,7-dimethoxy-8-oxo-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-8-methoxynaphthalen-1-yl] acetate is COc1cccc2c1C(OC)(c1cc(OC(C)=O)c3c(OC)cccc3c1)C2=O.
What is the InChIKey of [3-(5,7-dimethoxy-8-oxo-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-8-methoxynaphthalen-1-yl] acetate?
The InChIKey is LASCKUIGFOSTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O6/c1-13(24)29-19-12-15(11-14-7-5-9-17(26-2)20(14)19)23(28-4)21-16(22(23)25)8-6-10-18(21)27-3/h5-12H,1-4H3.
What are the key properties of [3-(5,7-dimethoxy-8-oxo-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-8-methoxynaphthalen-1-yl] acetate?
[3-(5,7-dimethoxy-8-oxo-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-8-methoxynaphthalen-1-yl] acetate has a molecular weight of 392.41 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5,7-dimethoxy-8-oxo-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-8-methoxynaphthalen-1-yl] acetate is sourced from PubChem (CID 102374321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).