methyl (4aR,5R,8aS)-5,7-dimethyl-4-oxo-1,2,3,5,8,8a-hexahydronaphthalene-4a-carboxylate

C14H20O3 — CID 134991637

IUPACmethyl (4aR,5R,8aS)-5,7-dimethyl-4-oxo-1,2,3,5,8,8a-hexahydronaphthalene-4a-carboxylate
SMILESCOC(=O)[C@]12C(=O)CCC[C@H]1CC(C)=C[C@H]2C
InChIInChI=1S/C14H20O3/c1-9-7-10(2)14(13(16)17-3)11(8-9)5-4-6-12(14)15/h7,10-11H,4-6,8H2,1-3H3/t10-,11+,14+/m1/s1
InChIKeyJNOJAJZOMHYSDQ-SUNKGSAMSA-N
MW236.31 g/mol
LogP2.50
Rot. Bonds1

About methyl (4aR,5R,8aS)-5,7-dimethyl-4-oxo-1,2,3,5,8,8a-hexahydronaphthalene-4a-carboxylate

methyl (4aR,5R,8aS)-5,7-dimethyl-4-oxo-1,2,3,5,8,8a-hexahydronaphthalene-4a-carboxylate (PubChem CID 134991637) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is methyl (4aR,5R,8aS)-5,7-dimethyl-4-oxo-1,2,3,5,8,8a-hexahydronaphthalene-4a-carboxylate.

Molecular Properties

Compound Namemethyl (4aR,5R,8aS)-5,7-dimethyl-4-oxo-1,2,3,5,8,8a-hexahydronaphthalene-4a-carboxylate
PubChem CID134991637
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Namemethyl (4aR,5R,8aS)-5,7-dimethyl-4-oxo-1,2,3,5,8,8a-hexahydronaphthalene-4a-carboxylate
SMILESCOC(=O)[C@]12C(=O)CCC[C@H]1CC(C)=C[C@H]2C
InChIInChI=1S/C14H20O3/c1-9-7-10(2)14(13(16)17-3)11(8-9)5-4-6-12(14)15/h7,10-11H,4-6,8H2,1-3H3/t10-,11+,14+/m1/s1
InChIKeyJNOJAJZOMHYSDQ-SUNKGSAMSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (4aR,5R,8aS)-5,7-dimethyl-4-oxo-1,2,3,5,8,8a-hexahydronaphthalene-4a-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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methyl (1S,4aS,10aR)-1,4a-dimethyl-5,6-dioxo-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
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methyl (1S,3R,5S)-4,4-dimethyl-1,5-bis(3-methylbut-2-enyl)-3-(2-methylpropanoyl)-2-oxocyclohexane-1-carboxylate
CID 145989231
methyl 3-[(1S,2S,6S)-2-[2-[(1S,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethyl]-1,3-dimethyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanoate
CID 21635002
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CID 169992
Labd-7-en-15-oic acid, 6-oxo-, methyl ester
CID 630546
[(1R,2S,8S,8aS)-1-acetyl-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate
CID 45100731
[(2S)-2-[(1R,8S,8aS)-8,8a-dimethyl-2-oxo-1,3,4,6,7,8-hexahydronaphthalen-1-yl]propyl] acetate
CID 45258435
6-Ketostearoyldrim
CID 139588267
methyl (1R,4aS,10aR)-1,4a-dimethyl-5,8-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 60168016

Frequently Asked Questions

What is the IUPAC name of methyl (4aR,5R,8aS)-5,7-dimethyl-4-oxo-1,2,3,5,8,8a-hexahydronaphthalene-4a-carboxylate?
The IUPAC name of methyl (4aR,5R,8aS)-5,7-dimethyl-4-oxo-1,2,3,5,8,8a-hexahydronaphthalene-4a-carboxylate (CID 134991637) is methyl (4aR,5R,8aS)-5,7-dimethyl-4-oxo-1,2,3,5,8,8a-hexahydronaphthalene-4a-carboxylate.
What is the SMILES notation for methyl (4aR,5R,8aS)-5,7-dimethyl-4-oxo-1,2,3,5,8,8a-hexahydronaphthalene-4a-carboxylate?
The canonical SMILES for methyl (4aR,5R,8aS)-5,7-dimethyl-4-oxo-1,2,3,5,8,8a-hexahydronaphthalene-4a-carboxylate is COC(=O)[C@]12C(=O)CCC[C@H]1CC(C)=C[C@H]2C.
What is the InChIKey of methyl (4aR,5R,8aS)-5,7-dimethyl-4-oxo-1,2,3,5,8,8a-hexahydronaphthalene-4a-carboxylate?
The InChIKey is JNOJAJZOMHYSDQ-SUNKGSAMSA-N. The full InChI is InChI=1S/C14H20O3/c1-9-7-10(2)14(13(16)17-3)11(8-9)5-4-6-12(14)15/h7,10-11H,4-6,8H2,1-3H3/t10-,11+,14+/m1/s1.
What are the key properties of methyl (4aR,5R,8aS)-5,7-dimethyl-4-oxo-1,2,3,5,8,8a-hexahydronaphthalene-4a-carboxylate?
methyl (4aR,5R,8aS)-5,7-dimethyl-4-oxo-1,2,3,5,8,8a-hexahydronaphthalene-4a-carboxylate has a molecular weight of 236.31 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aR,5R,8aS)-5,7-dimethyl-4-oxo-1,2,3,5,8,8a-hexahydronaphthalene-4a-carboxylate is sourced from PubChem (CID 134991637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).