[3-(acetyloxymethyl)-5,8-dioxo-1,4,4a,8a-tetrahydronaphthalen-2-yl]methyl acetate

C16H18O6 — CID 540249

IUPAC[3-(acetyloxymethyl)-5,8-dioxo-1,4,4a,8a-tetrahydronaphthalen-2-yl]methyl acetate
SMILESCC(=O)OCC1=C(COC(C)=O)CC2C(=O)C=CC(=O)C2C1
InChIInChI=1S/C16H18O6/c1-9(17)21-7-11-5-13-14(16(20)4-3-15(13)19)6-12(11)8-22-10(2)18/h3-4,13-14H,5-8H2,1-2H3
InChIKeyZBAPUPLXWMIJMO-UHFFFAOYSA-N
MW306.31 g/mol
LogP1.14
Rot. Bonds4

About [3-(acetyloxymethyl)-5,8-dioxo-1,4,4a,8a-tetrahydronaphthalen-2-yl]methyl acetate

[3-(acetyloxymethyl)-5,8-dioxo-1,4,4a,8a-tetrahydronaphthalen-2-yl]methyl acetate (PubChem CID 540249) has the molecular formula C16H18O6 and a molecular weight of 306.31 g/mol. Its IUPAC name is [3-(acetyloxymethyl)-5,8-dioxo-1,4,4a,8a-tetrahydronaphthalen-2-yl]methyl acetate.

Molecular Properties

Compound Name[3-(acetyloxymethyl)-5,8-dioxo-1,4,4a,8a-tetrahydronaphthalen-2-yl]methyl acetate
PubChem CID540249
Molecular FormulaC16H18O6
Molecular Weight306.31 g/mol
Exact Mass306.11
IUPAC Name[3-(acetyloxymethyl)-5,8-dioxo-1,4,4a,8a-tetrahydronaphthalen-2-yl]methyl acetate
SMILESCC(=O)OCC1=C(COC(C)=O)CC2C(=O)C=CC(=O)C2C1
InChIInChI=1S/C16H18O6/c1-9(17)21-7-11-5-13-14(16(20)4-3-15(13)19)6-12(11)8-22-10(2)18/h3-4,13-14H,5-8H2,1-2H3
InChIKeyZBAPUPLXWMIJMO-UHFFFAOYSA-N
XLogP1.14
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Neotussilagolactone
CID 131751132
(-)-Juvabione
CID 86634
1-Cyclohexene-1-carboxylic acid, 4-(1,5-dimethyl-3-oxo-4-hexenyl)-, methyl ester
CID 557966
Triptoquinonide
CID 330544
Juvabione
CID 442381
methyl (1R,5S,6R)-1,5,6-trimethyl-8-oxo-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,6,7-tetrahydro-2H-naphthalene-1-carboxylate
CID 156012801
methyl (4R)-4-[(2S)-6-methyl-4-oxoheptan-2-yl]cyclohexene-1-carboxylate
CID 10923485
methyl (4R)-4-[(2S)-6-methyl-4-oxohept-5-en-2-yl]cyclohexene-1-carboxylate
CID 15558822
Triptoquinide
CID 15762010
Dehydrojuvabione
CID 85259
[(1S,8S,8aS)-2,5-dimethyl-4,6-dioxo-8-propan-2-yl-1,7,8,8a-tetrahydronaphthalen-1-yl] acetate
CID 42638465
methyl (1E,4Z,8Z,12S)-5,9-dimethyl-3,10,13-trioxo-12-propan-2-ylcyclotetradeca-1,4,8-triene-1-carboxylate
CID 102374868

Frequently Asked Questions

What is the IUPAC name of [3-(acetyloxymethyl)-5,8-dioxo-1,4,4a,8a-tetrahydronaphthalen-2-yl]methyl acetate?
The IUPAC name of [3-(acetyloxymethyl)-5,8-dioxo-1,4,4a,8a-tetrahydronaphthalen-2-yl]methyl acetate (CID 540249) is [3-(acetyloxymethyl)-5,8-dioxo-1,4,4a,8a-tetrahydronaphthalen-2-yl]methyl acetate.
What is the SMILES notation for [3-(acetyloxymethyl)-5,8-dioxo-1,4,4a,8a-tetrahydronaphthalen-2-yl]methyl acetate?
The canonical SMILES for [3-(acetyloxymethyl)-5,8-dioxo-1,4,4a,8a-tetrahydronaphthalen-2-yl]methyl acetate is CC(=O)OCC1=C(COC(C)=O)CC2C(=O)C=CC(=O)C2C1.
What is the InChIKey of [3-(acetyloxymethyl)-5,8-dioxo-1,4,4a,8a-tetrahydronaphthalen-2-yl]methyl acetate?
The InChIKey is ZBAPUPLXWMIJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O6/c1-9(17)21-7-11-5-13-14(16(20)4-3-15(13)19)6-12(11)8-22-10(2)18/h3-4,13-14H,5-8H2,1-2H3.
What are the key properties of [3-(acetyloxymethyl)-5,8-dioxo-1,4,4a,8a-tetrahydronaphthalen-2-yl]methyl acetate?
[3-(acetyloxymethyl)-5,8-dioxo-1,4,4a,8a-tetrahydronaphthalen-2-yl]methyl acetate has a molecular weight of 306.31 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(acetyloxymethyl)-5,8-dioxo-1,4,4a,8a-tetrahydronaphthalen-2-yl]methyl acetate is sourced from PubChem (CID 540249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).