methyl (2R,4aR,8aR)-4a,8-dimethyl-4-oxo-1,2,3,5,6,8a-hexahydronaphthalene-2-carboxylate

C14H20O3 — CID 15011523

IUPACmethyl (2R,4aR,8aR)-4a,8-dimethyl-4-oxo-1,2,3,5,6,8a-hexahydronaphthalene-2-carboxylate
SMILESCOC(=O)[C@H]1CC(=O)[C@]2(C)CCC=C(C)[C@H]2C1
InChIInChI=1S/C14H20O3/c1-9-5-4-6-14(2)11(9)7-10(8-12(14)15)13(16)17-3/h5,10-11H,4,6-8H2,1-3H3/t10-,11-,14-/m1/s1
InChIKeyRQVPMRVRNZVGBM-JTNHKYCSSA-N
MW236.31 g/mol
LogP2.50
Rot. Bonds1

About methyl (2R,4aR,8aR)-4a,8-dimethyl-4-oxo-1,2,3,5,6,8a-hexahydronaphthalene-2-carboxylate

methyl (2R,4aR,8aR)-4a,8-dimethyl-4-oxo-1,2,3,5,6,8a-hexahydronaphthalene-2-carboxylate (PubChem CID 15011523) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is methyl (2R,4aR,8aR)-4a,8-dimethyl-4-oxo-1,2,3,5,6,8a-hexahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4aR,8aR)-4a,8-dimethyl-4-oxo-1,2,3,5,6,8a-hexahydronaphthalene-2-carboxylate
PubChem CID15011523
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Namemethyl (2R,4aR,8aR)-4a,8-dimethyl-4-oxo-1,2,3,5,6,8a-hexahydronaphthalene-2-carboxylate
SMILESCOC(=O)[C@H]1CC(=O)[C@]2(C)CCC=C(C)[C@H]2C1
InChIInChI=1S/C14H20O3/c1-9-5-4-6-14(2)11(9)7-10(8-12(14)15)13(16)17-3/h5,10-11H,4,6-8H2,1-3H3/t10-,11-,14-/m1/s1
InChIKeyRQVPMRVRNZVGBM-JTNHKYCSSA-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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (2R,4aR,8aR)-4a,8-dimethyl-4-oxo-1,2,3,5,6,8a-hexahydronaphthalene-2-carboxylate with MolForge

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Related Compounds

Methyl Abietate
CID 173058
1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-, methyl ester
CID 49998
methyl 2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate
CID 609116
Ursonic acid methyl ester
CID 11317330
Methyl oleanonate
CID 10695622
Methyl abieta-7,13-dien-18-oate
CID 516981
Methyl isopimarate
CID 3032412
Methyl pimarate
CID 11023516
Methyl isodextropimarate
CID 13710744
Methyl dihydroabietate
CID 22216196
1,2,4b-Trimethyl-7-oxo-1,2,3,4,4a,4b,7,9,10,10a-decahydro-phenanthrene-2-carboxylic acid methyl ester
CID 14442756
2,4b-Dimethyl-7-oxo-1,2,3,4,4a,4b,7,9,10,10a-decahydro-phenanthrene-2-carboxylic acid methyl ester
CID 14442760

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4aR,8aR)-4a,8-dimethyl-4-oxo-1,2,3,5,6,8a-hexahydronaphthalene-2-carboxylate?
The IUPAC name of methyl (2R,4aR,8aR)-4a,8-dimethyl-4-oxo-1,2,3,5,6,8a-hexahydronaphthalene-2-carboxylate (CID 15011523) is methyl (2R,4aR,8aR)-4a,8-dimethyl-4-oxo-1,2,3,5,6,8a-hexahydronaphthalene-2-carboxylate.
What is the SMILES notation for methyl (2R,4aR,8aR)-4a,8-dimethyl-4-oxo-1,2,3,5,6,8a-hexahydronaphthalene-2-carboxylate?
The canonical SMILES for methyl (2R,4aR,8aR)-4a,8-dimethyl-4-oxo-1,2,3,5,6,8a-hexahydronaphthalene-2-carboxylate is COC(=O)[C@H]1CC(=O)[C@]2(C)CCC=C(C)[C@H]2C1.
What is the InChIKey of methyl (2R,4aR,8aR)-4a,8-dimethyl-4-oxo-1,2,3,5,6,8a-hexahydronaphthalene-2-carboxylate?
The InChIKey is RQVPMRVRNZVGBM-JTNHKYCSSA-N. The full InChI is InChI=1S/C14H20O3/c1-9-5-4-6-14(2)11(9)7-10(8-12(14)15)13(16)17-3/h5,10-11H,4,6-8H2,1-3H3/t10-,11-,14-/m1/s1.
What are the key properties of methyl (2R,4aR,8aR)-4a,8-dimethyl-4-oxo-1,2,3,5,6,8a-hexahydronaphthalene-2-carboxylate?
methyl (2R,4aR,8aR)-4a,8-dimethyl-4-oxo-1,2,3,5,6,8a-hexahydronaphthalene-2-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 (2R,4aR,8aR)-4a,8-dimethyl-4-oxo-1,2,3,5,6,8a-hexahydronaphthalene-2-carboxylate is sourced from PubChem (CID 15011523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).