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

C13H18O3 — CID 15011527

IUPACmethyl (2R,4aR,8aS)-4a-methyl-4-oxo-1,2,3,5,6,8a-hexahydronaphthalene-2-carboxylate
SMILESCOC(=O)[C@H]1CC(=O)[C@]2(C)CCC=C[C@@H]2C1
InChIInChI=1S/C13H18O3/c1-13-6-4-3-5-10(13)7-9(8-11(13)14)12(15)16-2/h3,5,9-10H,4,6-8H2,1-2H3/t9-,10-,13-/m1/s1
InChIKeyKONAKIIABLFSFW-GIPNMCIBSA-N
MW222.28 g/mol
LogP2.11
Rot. Bonds1

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

methyl (2R,4aR,8aS)-4a-methyl-4-oxo-1,2,3,5,6,8a-hexahydronaphthalene-2-carboxylate (PubChem CID 15011527) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is methyl (2R,4aR,8aS)-4a-methyl-4-oxo-1,2,3,5,6,8a-hexahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4aR,8aS)-4a-methyl-4-oxo-1,2,3,5,6,8a-hexahydronaphthalene-2-carboxylate
PubChem CID15011527
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Namemethyl (2R,4aR,8aS)-4a-methyl-4-oxo-1,2,3,5,6,8a-hexahydronaphthalene-2-carboxylate
SMILESCOC(=O)[C@H]1CC(=O)[C@]2(C)CCC=C[C@@H]2C1
InChIInChI=1S/C13H18O3/c1-13-6-4-3-5-10(13)7-9(8-11(13)14)12(15)16-2/h3,5,9-10H,4,6-8H2,1-2H3/t9-,10-,13-/m1/s1
InChIKeyKONAKIIABLFSFW-GIPNMCIBSA-N
XLogP2.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

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 isopimarate
CID 3032412
Methyl pimarate
CID 11023516
Methyl isodextropimarate
CID 13710744
4-Isopropyl-7-methyl-3a,4,7,7a-tetrahydro-4,7-ethanoisobenzofuran-1,3-dione
CID 3092153
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
Oblongolide
CID 176630
methyl (1R,4aS,4bR,7R,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
CID 73350768
Labd-7-en-15-oic acid, methyl ester
CID 605617
Methyl 1-methyl-4-(1-methylethyl)bicyclo(2.2.2)oct-5-ene-2-carboxylate
CID 106713

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4aR,8aS)-4a-methyl-4-oxo-1,2,3,5,6,8a-hexahydronaphthalene-2-carboxylate?
The IUPAC name of methyl (2R,4aR,8aS)-4a-methyl-4-oxo-1,2,3,5,6,8a-hexahydronaphthalene-2-carboxylate (CID 15011527) is methyl (2R,4aR,8aS)-4a-methyl-4-oxo-1,2,3,5,6,8a-hexahydronaphthalene-2-carboxylate.
What is the SMILES notation for methyl (2R,4aR,8aS)-4a-methyl-4-oxo-1,2,3,5,6,8a-hexahydronaphthalene-2-carboxylate?
The canonical SMILES for methyl (2R,4aR,8aS)-4a-methyl-4-oxo-1,2,3,5,6,8a-hexahydronaphthalene-2-carboxylate is COC(=O)[C@H]1CC(=O)[C@]2(C)CCC=C[C@@H]2C1.
What is the InChIKey of methyl (2R,4aR,8aS)-4a-methyl-4-oxo-1,2,3,5,6,8a-hexahydronaphthalene-2-carboxylate?
The InChIKey is KONAKIIABLFSFW-GIPNMCIBSA-N. The full InChI is InChI=1S/C13H18O3/c1-13-6-4-3-5-10(13)7-9(8-11(13)14)12(15)16-2/h3,5,9-10H,4,6-8H2,1-2H3/t9-,10-,13-/m1/s1.
What are the key properties of methyl (2R,4aR,8aS)-4a-methyl-4-oxo-1,2,3,5,6,8a-hexahydronaphthalene-2-carboxylate?
methyl (2R,4aR,8aS)-4a-methyl-4-oxo-1,2,3,5,6,8a-hexahydronaphthalene-2-carboxylate has a molecular weight of 222.28 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4aR,8aS)-4a-methyl-4-oxo-1,2,3,5,6,8a-hexahydronaphthalene-2-carboxylate is sourced from PubChem (CID 15011527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).