methyl (4aS,8aS)-4a-methyl-7-oxo-5,6,8,8a-tetrahydronaphthalene-1-carboxylate

C13H16O3 — CID 134889253

IUPACmethyl (4aS,8aS)-4a-methyl-7-oxo-5,6,8,8a-tetrahydronaphthalene-1-carboxylate
SMILESCOC(=O)C1=CC=C[C@]2(C)CCC(=O)C[C@H]12
InChIInChI=1S/C13H16O3/c1-13-6-3-4-10(12(15)16-2)11(13)8-9(14)5-7-13/h3-4,6,11H,5,7-8H2,1-2H3/t11-,13-/m1/s1
InChIKeyGKTGXEAHZKDPGK-DGCLKSJQSA-N
MW220.27 g/mol
LogP2.03
Rot. Bonds1

About methyl (4aS,8aS)-4a-methyl-7-oxo-5,6,8,8a-tetrahydronaphthalene-1-carboxylate

methyl (4aS,8aS)-4a-methyl-7-oxo-5,6,8,8a-tetrahydronaphthalene-1-carboxylate (PubChem CID 134889253) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is methyl (4aS,8aS)-4a-methyl-7-oxo-5,6,8,8a-tetrahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,8aS)-4a-methyl-7-oxo-5,6,8,8a-tetrahydronaphthalene-1-carboxylate
PubChem CID134889253
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Namemethyl (4aS,8aS)-4a-methyl-7-oxo-5,6,8,8a-tetrahydronaphthalene-1-carboxylate
SMILESCOC(=O)C1=CC=C[C@]2(C)CCC(=O)C[C@H]12
InChIInChI=1S/C13H16O3/c1-13-6-3-4-10(12(15)16-2)11(13)8-9(14)5-7-13/h3-4,6,11H,5,7-8H2,1-2H3/t11-,13-/m1/s1
InChIKeyGKTGXEAHZKDPGK-DGCLKSJQSA-N
XLogP2.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (4aR,10aS)-1,1-dimethyl-5,6,9-trioxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-4a-carboxylate
CID 155532075
methyl (1R,4aS,10aR)-1,4a-dimethyl-5,8-dioxo-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-1-carboxylate
CID 162648018
methyl 2-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]prop-2-enoate
CID 14864224
NCGC00380444-01_C16H20O3_2-Naphthaleneacetic acid, 1,2,3,7,8,8a-hexahydro-8,8a-dimethyl-alpha-methylene-7-oxo-, methyl ester, (2R,8R,8aR)-
CID 15699298
2-Cyclohexene-1-carboxylic acid, 2-(5-ethoxy-3-methyl-5-oxo-1,3-pentadienyl)-1,3-dimethyl-4-oxo-, ethyl ester, (E,E)-
CID 5466577
Tessaric acid methyl ester
CID 44397517
Chapecoderin A
CID 10246301
4-[2-[(4aS,8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-2H-furan-5-one
CID 11370504
(3S)-3-acetoxyeremophil-1(2),7(11),9(10)-trien-8-one
CID 16104919
3-[2-[(4aS,8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-2H-furan-5-one
CID 11232340
methyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-6-oxo-7-propan-2-yl-3,4,4b,5,10,10a-hexahydro-2H-phenanthrene-1-carboxylate
CID 14378724
methyl (1R,4aR,7S,10aS)-7-ethenyl-1,4a,7-trimethyl-9-oxo-2,3,4,5,6,8,10,10a-octahydrophenanthrene-1-carboxylate
CID 10314597

Frequently Asked Questions

What is the IUPAC name of methyl (4aS,8aS)-4a-methyl-7-oxo-5,6,8,8a-tetrahydronaphthalene-1-carboxylate?
The IUPAC name of methyl (4aS,8aS)-4a-methyl-7-oxo-5,6,8,8a-tetrahydronaphthalene-1-carboxylate (CID 134889253) is methyl (4aS,8aS)-4a-methyl-7-oxo-5,6,8,8a-tetrahydronaphthalene-1-carboxylate.
What is the SMILES notation for methyl (4aS,8aS)-4a-methyl-7-oxo-5,6,8,8a-tetrahydronaphthalene-1-carboxylate?
The canonical SMILES for methyl (4aS,8aS)-4a-methyl-7-oxo-5,6,8,8a-tetrahydronaphthalene-1-carboxylate is COC(=O)C1=CC=C[C@]2(C)CCC(=O)C[C@H]12.
What is the InChIKey of methyl (4aS,8aS)-4a-methyl-7-oxo-5,6,8,8a-tetrahydronaphthalene-1-carboxylate?
The InChIKey is GKTGXEAHZKDPGK-DGCLKSJQSA-N. The full InChI is InChI=1S/C13H16O3/c1-13-6-3-4-10(12(15)16-2)11(13)8-9(14)5-7-13/h3-4,6,11H,5,7-8H2,1-2H3/t11-,13-/m1/s1.
What are the key properties of methyl (4aS,8aS)-4a-methyl-7-oxo-5,6,8,8a-tetrahydronaphthalene-1-carboxylate?
methyl (4aS,8aS)-4a-methyl-7-oxo-5,6,8,8a-tetrahydronaphthalene-1-carboxylate has a molecular weight of 220.27 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,8aS)-4a-methyl-7-oxo-5,6,8,8a-tetrahydronaphthalene-1-carboxylate is sourced from PubChem (CID 134889253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).