[(4aR)-8-methyl-4,7-dioxo-2,3,5,6-tetrahydro-1H-naphthalen-4a-yl]methyl acetate

C14H18O4 — CID 12939568

IUPAC[(4aR)-8-methyl-4,7-dioxo-2,3,5,6-tetrahydro-1H-naphthalen-4a-yl]methyl acetate
SMILESCC(=O)OC[C@@]12CCC(=O)C(C)=C1CCCC2=O
InChIInChI=1S/C14H18O4/c1-9-11-4-3-5-13(17)14(11,7-6-12(9)16)8-18-10(2)15/h3-8H2,1-2H3/t14-/m0/s1
InChIKeyBYWAQXVBRJCVAE-AWEZNQCLSA-N
MW250.29 g/mol
LogP1.97
Rot. Bonds2

About [(4aR)-8-methyl-4,7-dioxo-2,3,5,6-tetrahydro-1H-naphthalen-4a-yl]methyl acetate

[(4aR)-8-methyl-4,7-dioxo-2,3,5,6-tetrahydro-1H-naphthalen-4a-yl]methyl acetate (PubChem CID 12939568) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is [(4aR)-8-methyl-4,7-dioxo-2,3,5,6-tetrahydro-1H-naphthalen-4a-yl]methyl acetate.

Molecular Properties

Compound Name[(4aR)-8-methyl-4,7-dioxo-2,3,5,6-tetrahydro-1H-naphthalen-4a-yl]methyl acetate
PubChem CID12939568
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name[(4aR)-8-methyl-4,7-dioxo-2,3,5,6-tetrahydro-1H-naphthalen-4a-yl]methyl acetate
SMILESCC(=O)OC[C@@]12CCC(=O)C(C)=C1CCCC2=O
InChIInChI=1S/C14H18O4/c1-9-11-4-3-5-13(17)14(11,7-6-12(9)16)8-18-10(2)15/h3-8H2,1-2H3/t14-/m0/s1
InChIKeyBYWAQXVBRJCVAE-AWEZNQCLSA-N
XLogP1.97
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(4aR)-8-methyl-4,7-dioxo-2,3,5,6-tetrahydro-1H-naphthalen-4a-yl]methyl acetate with MolForge

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Related Compounds

(8a-[(acetyloxy)methyl]-5-methyl-6-oxo-2,3,4,6,7,8-hexahydro-1(1H)-naphthalenyl)methyl acetate
CID 4329065
ethyl (1S)-5,7-dioxo-2,3,4,4a-tetrahydro-1H-naphthalene-1-carboxylate
CID 164610900
[(1S,8aS)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-1-yl] acetate
CID 2752855
Ethyl 7-oxo-1,2,3,4,5,6-hexahydronaphthalene-4a-carboxylate
CID 345332
Ethyl 2,3-dimethyl-4-oxo-2-cyclohexene-1-carboxylate
CID 13445702
4-Carbethoxy-2-ethyl-3-methyl-2-cyclohexen-1-one
CID 100071
8a-Methyl-6-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl acetate
CID 317038
dimethyl 3-methyl-4-oxo-5,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
CID 11230893
Agn-PC-00N1L3
CID 11139543
ethyl (1R)-1-methyl-2,7-dioxo-3,4,5,6-tetrahydro-1H-naphthalene-4a-carboxylate
CID 374714
methyl 3,3-dimethoxy-8-methyl-7-oxo-2,4,5,6-tetrahydro-1H-naphthalene-4a-carboxylate
CID 277101
methyl 4,4-dimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalene-4a-carboxylate
CID 11149068

Frequently Asked Questions

What is the IUPAC name of [(4aR)-8-methyl-4,7-dioxo-2,3,5,6-tetrahydro-1H-naphthalen-4a-yl]methyl acetate?
The IUPAC name of [(4aR)-8-methyl-4,7-dioxo-2,3,5,6-tetrahydro-1H-naphthalen-4a-yl]methyl acetate (CID 12939568) is [(4aR)-8-methyl-4,7-dioxo-2,3,5,6-tetrahydro-1H-naphthalen-4a-yl]methyl acetate.
What is the SMILES notation for [(4aR)-8-methyl-4,7-dioxo-2,3,5,6-tetrahydro-1H-naphthalen-4a-yl]methyl acetate?
The canonical SMILES for [(4aR)-8-methyl-4,7-dioxo-2,3,5,6-tetrahydro-1H-naphthalen-4a-yl]methyl acetate is CC(=O)OC[C@@]12CCC(=O)C(C)=C1CCCC2=O.
What is the InChIKey of [(4aR)-8-methyl-4,7-dioxo-2,3,5,6-tetrahydro-1H-naphthalen-4a-yl]methyl acetate?
The InChIKey is BYWAQXVBRJCVAE-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H18O4/c1-9-11-4-3-5-13(17)14(11,7-6-12(9)16)8-18-10(2)15/h3-8H2,1-2H3/t14-/m0/s1.
What are the key properties of [(4aR)-8-methyl-4,7-dioxo-2,3,5,6-tetrahydro-1H-naphthalen-4a-yl]methyl acetate?
[(4aR)-8-methyl-4,7-dioxo-2,3,5,6-tetrahydro-1H-naphthalen-4a-yl]methyl acetate has a molecular weight of 250.29 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR)-8-methyl-4,7-dioxo-2,3,5,6-tetrahydro-1H-naphthalen-4a-yl]methyl acetate is sourced from PubChem (CID 12939568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).