methyl (2R,4aR)-4a-ethenyl-8-methyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-2-carboxylate

C15H20O3 — CID 46702822

IUPACmethyl (2R,4aR)-4a-ethenyl-8-methyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-2-carboxylate
SMILESC=C[C@@]12CCC(=O)C(C)=C1C[C@H](C(=O)OC)CC2
InChIInChI=1S/C15H20O3/c1-4-15-7-5-11(14(17)18-3)9-12(15)10(2)13(16)6-8-15/h4,11H,1,5-9H2,2-3H3/t11-,15-/m1/s1
InChIKeyXBSDTILFPMKCBI-IAQYHMDHSA-N
MW248.32 g/mol
LogP2.81
Rot. Bonds2

About methyl (2R,4aR)-4a-ethenyl-8-methyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-2-carboxylate

methyl (2R,4aR)-4a-ethenyl-8-methyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-2-carboxylate (PubChem CID 46702822) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is methyl (2R,4aR)-4a-ethenyl-8-methyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4aR)-4a-ethenyl-8-methyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-2-carboxylate
PubChem CID46702822
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Namemethyl (2R,4aR)-4a-ethenyl-8-methyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-2-carboxylate
SMILESC=C[C@@]12CCC(=O)C(C)=C1C[C@H](C(=O)OC)CC2
InChIInChI=1S/C15H20O3/c1-4-15-7-5-11(14(17)18-3)9-12(15)10(2)13(16)6-8-15/h4,11H,1,5-9H2,2-3H3/t11-,15-/m1/s1
InChIKeyXBSDTILFPMKCBI-IAQYHMDHSA-N
XLogP2.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (2R,4aR)-4a-ethenyl-8-methyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-2-carboxylate with MolForge

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Related Compounds

3-Oxo-1,4,11(13)-eudesmatrien-12-oic acid
CID 14864220
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
[(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] 3-methylbutanoate
CID 145974452
(2R,4aS)-1,2,3,4,4a,7-Hexahydro-4a,8-dimethyl-alpha-methylene-7-oxo-2-naphthaleneacetic acid
CID 10900924
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
Methyl 1-methyl-4-(1-methylethyl)bicyclo(2.2.2)oct-5-ene-2-carboxylate
CID 106713
Methyl (2,5,5,8a-tetramethyl-3-oxo-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl)acetate
CID 2850485
Tessaric acid methyl ester
CID 44397517
methyl (1R,4aR,4bR,10aR)-1,4a,8-trimethyl-6-oxo-7-propan-2-yl-3,4,4b,5,10,10a-hexahydro-2H-phenanthrene-1-carboxylate
CID 168271451
methyl (1R,4aR,4bS,8aR,10aR)-1,4a,8-trimethyl-6-oxo-3,4,4b,5,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
CID 118722627

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4aR)-4a-ethenyl-8-methyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-2-carboxylate?
The IUPAC name of methyl (2R,4aR)-4a-ethenyl-8-methyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-2-carboxylate (CID 46702822) is methyl (2R,4aR)-4a-ethenyl-8-methyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-2-carboxylate.
What is the SMILES notation for methyl (2R,4aR)-4a-ethenyl-8-methyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-2-carboxylate?
The canonical SMILES for methyl (2R,4aR)-4a-ethenyl-8-methyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-2-carboxylate is C=C[C@@]12CCC(=O)C(C)=C1C[C@H](C(=O)OC)CC2.
What is the InChIKey of methyl (2R,4aR)-4a-ethenyl-8-methyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-2-carboxylate?
The InChIKey is XBSDTILFPMKCBI-IAQYHMDHSA-N. The full InChI is InChI=1S/C15H20O3/c1-4-15-7-5-11(14(17)18-3)9-12(15)10(2)13(16)6-8-15/h4,11H,1,5-9H2,2-3H3/t11-,15-/m1/s1.
What are the key properties of methyl (2R,4aR)-4a-ethenyl-8-methyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-2-carboxylate?
methyl (2R,4aR)-4a-ethenyl-8-methyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-2-carboxylate has a molecular weight of 248.32 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4aR)-4a-ethenyl-8-methyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-2-carboxylate is sourced from PubChem (CID 46702822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).