(7-acetyl-8-acetyloxy-3-methoxy-6-methylnaphthalen-1-yl) acetate

C18H18O6 — CID 162940775

IUPAC(7-acetyl-8-acetyloxy-3-methoxy-6-methylnaphthalen-1-yl) acetate
SMILESCOc1cc(OC(C)=O)c2c(OC(C)=O)c(C(C)=O)c(C)cc2c1
InChIInChI=1S/C18H18O6/c1-9-6-13-7-14(22-5)8-15(23-11(3)20)17(13)18(24-12(4)21)16(9)10(2)19/h6-8H,1-5H3
InChIKeyLHWYVLUIBLBNHZ-UHFFFAOYSA-N
MW330.34 g/mol
LogP3.21
Rot. Bonds4

About (7-acetyl-8-acetyloxy-3-methoxy-6-methylnaphthalen-1-yl) acetate

(7-acetyl-8-acetyloxy-3-methoxy-6-methylnaphthalen-1-yl) acetate (PubChem CID 162940775) has the molecular formula C18H18O6 and a molecular weight of 330.34 g/mol. Its IUPAC name is (7-acetyl-8-acetyloxy-3-methoxy-6-methylnaphthalen-1-yl) acetate.

Molecular Properties

Compound Name(7-acetyl-8-acetyloxy-3-methoxy-6-methylnaphthalen-1-yl) acetate
PubChem CID162940775
Molecular FormulaC18H18O6
Molecular Weight330.34 g/mol
Exact Mass330.11
IUPAC Name(7-acetyl-8-acetyloxy-3-methoxy-6-methylnaphthalen-1-yl) acetate
SMILESCOc1cc(OC(C)=O)c2c(OC(C)=O)c(C(C)=O)c(C)cc2c1
InChIInChI=1S/C18H18O6/c1-9-6-13-7-14(22-5)8-15(23-11(3)20)17(13)18(24-12(4)21)16(9)10(2)19/h6-8H,1-5H3
InChIKeyLHWYVLUIBLBNHZ-UHFFFAOYSA-N
XLogP3.21
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 53.21
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

(6-acetyl-5-acetyloxy-4-methoxy-7-methylnaphthalen-2-yl) acetate
CID 10520436
(4-methoxy-2,6-dimethylphenyl) acetate
CID 11816390
1-(1,8-dimethoxy-3,6-dimethylnaphthalen-2-yl)ethanone
CID 872909
(2,4,6-trimethoxyphenyl) acetate
CID 68597137
(4-acetyl-3-acetyloxy-5-methoxy-2-methylphenyl) acetate
CID 166890344
1-(2-fluoro-4-methoxy-6-methylphenyl)ethanone
CID 171014376
bis(2,4-dimethoxy-6-methylphenyl)methanone
CID 54389353
2-acetyl-5-methoxy-3-methylbenzaldehyde
CID 171021754
[3,5-dimethoxy-2-[(E)-3-(4-methoxyphenyl)(1,2,3-13C3)prop-2-enoyl]phenyl] acetate
CID 46702268
[6-acetyl-5-acetyloxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate
CID 165344781
(6-acetyloxy-3,5,7,8-tetramethoxy-9-oxoxanthen-1-yl) acetate
CID 71326107
(3,4,5-triacetyloxyphenyl) acetate
CID 15689628

Frequently Asked Questions

What is the IUPAC name of (7-acetyl-8-acetyloxy-3-methoxy-6-methylnaphthalen-1-yl) acetate?
The IUPAC name of (7-acetyl-8-acetyloxy-3-methoxy-6-methylnaphthalen-1-yl) acetate (CID 162940775) is (7-acetyl-8-acetyloxy-3-methoxy-6-methylnaphthalen-1-yl) acetate.
What is the SMILES notation for (7-acetyl-8-acetyloxy-3-methoxy-6-methylnaphthalen-1-yl) acetate?
The canonical SMILES for (7-acetyl-8-acetyloxy-3-methoxy-6-methylnaphthalen-1-yl) acetate is COc1cc(OC(C)=O)c2c(OC(C)=O)c(C(C)=O)c(C)cc2c1.
What is the InChIKey of (7-acetyl-8-acetyloxy-3-methoxy-6-methylnaphthalen-1-yl) acetate?
The InChIKey is LHWYVLUIBLBNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O6/c1-9-6-13-7-14(22-5)8-15(23-11(3)20)17(13)18(24-12(4)21)16(9)10(2)19/h6-8H,1-5H3.
What are the key properties of (7-acetyl-8-acetyloxy-3-methoxy-6-methylnaphthalen-1-yl) acetate?
(7-acetyl-8-acetyloxy-3-methoxy-6-methylnaphthalen-1-yl) acetate has a molecular weight of 330.34 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-acetyl-8-acetyloxy-3-methoxy-6-methylnaphthalen-1-yl) acetate is sourced from PubChem (CID 162940775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).