diethyl 2-[(4aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]-2-methylpropanedioate

C20H30O5 — CID 102575600

IUPACdiethyl 2-[(4aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]-2-methylpropanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)C1CC[C@@]2(C)CCC(=O)C(C)=C2C1
InChIInChI=1S/C20H30O5/c1-6-24-17(22)20(5,18(23)25-7-2)14-8-10-19(4)11-9-16(21)13(3)15(19)12-14/h14H,6-12H2,1-5H3/t14?,19-/m0/s1
InChIKeyLDBYGZLGYCTUEG-PKDNWHCCSA-N
MW350.46 g/mol
LogP3.60
Rot. Bonds5

About diethyl 2-[(4aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]-2-methylpropanedioate

diethyl 2-[(4aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]-2-methylpropanedioate (PubChem CID 102575600) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is diethyl 2-[(4aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]-2-methylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[(4aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]-2-methylpropanedioate
PubChem CID102575600
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Namediethyl 2-[(4aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]-2-methylpropanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)C1CC[C@@]2(C)CCC(=O)C(C)=C2C1
InChIInChI=1S/C20H30O5/c1-6-24-17(22)20(5,18(23)25-7-2)14-8-10-19(4)11-9-16(21)13(3)15(19)12-14/h14H,6-12H2,1-5H3/t14?,19-/m0/s1
InChIKeyLDBYGZLGYCTUEG-PKDNWHCCSA-N
XLogP3.60
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]propanoate
CID 14287744
diethyl 2-methyl-2-(3-oxocycloheptyl)propanedioate
CID 101236747
(4aR,7R)-1,4a-dimethyl-7-(2-methyloxiran-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 11064354
ethyl 2-methyl-3-oxo-2-(3-oxocyclohexyl)butanoate
CID 101417381
diethyl 2-methyl-2-[(2R)-5-oxopyrrolidin-2-yl]propanedioate
CID 125180975
(4S,4aS,7S)-7-(1,2-dihydroxypropan-2-yl)-4-hydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 102190971
ethyl 2,6,6-trimethyl-3-oxocyclohexene-1-carboxylate
CID 586472
[(2R,8aS)-5,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl] acetate
CID 101267182
2-cyclopentyl-3-ethoxy-2-methyl-3-oxopropanoic acid
CID 103973903
ethyl 2-(4-tert-butyl-1-hydroxycyclohexyl)-2-methylpropanoate
CID 62396992
2-cycloheptyl-3-ethoxy-2-methyl-3-oxopropanoic acid
CID 103973885
diethyl 2-[(2S)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-methylpropanedioate
CID 86332149

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(4aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]-2-methylpropanedioate?
The IUPAC name of diethyl 2-[(4aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]-2-methylpropanedioate (CID 102575600) is diethyl 2-[(4aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]-2-methylpropanedioate.
What is the SMILES notation for diethyl 2-[(4aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]-2-methylpropanedioate?
The canonical SMILES for diethyl 2-[(4aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]-2-methylpropanedioate is CCOC(=O)C(C)(C(=O)OCC)C1CC[C@@]2(C)CCC(=O)C(C)=C2C1.
What is the InChIKey of diethyl 2-[(4aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]-2-methylpropanedioate?
The InChIKey is LDBYGZLGYCTUEG-PKDNWHCCSA-N. The full InChI is InChI=1S/C20H30O5/c1-6-24-17(22)20(5,18(23)25-7-2)14-8-10-19(4)11-9-16(21)13(3)15(19)12-14/h14H,6-12H2,1-5H3/t14?,19-/m0/s1.
What are the key properties of diethyl 2-[(4aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]-2-methylpropanedioate?
diethyl 2-[(4aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]-2-methylpropanedioate has a molecular weight of 350.46 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(4aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]-2-methylpropanedioate is sourced from PubChem (CID 102575600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).