diethyl 2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2-hydroxypropanedioate

C17H26O5 — CID 11001402

IUPACdiethyl 2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2-hydroxypropanedioate
SMILESCCOC(=O)C(O)(CC1=CC[C@H]2C[C@@H]1C2(C)C)C(=O)OCC
InChIInChI=1S/C17H26O5/c1-5-21-14(18)17(20,15(19)22-6-2)10-11-7-8-12-9-13(11)16(12,3)4/h7,12-13,20H,5-6,8-10H2,1-4H3/t12-,13-/m0/s1
InChIKeyUOXXXLDDSPPPNL-STQMWFEESA-N
MW310.39 g/mol
LogP2.23
Rot. Bonds6

About diethyl 2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2-hydroxypropanedioate

diethyl 2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2-hydroxypropanedioate (PubChem CID 11001402) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is diethyl 2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2-hydroxypropanedioate.

Molecular Properties

Compound Namediethyl 2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2-hydroxypropanedioate
PubChem CID11001402
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Namediethyl 2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2-hydroxypropanedioate
SMILESCCOC(=O)C(O)(CC1=CC[C@H]2C[C@@H]1C2(C)C)C(=O)OCC
InChIInChI=1S/C17H26O5/c1-5-21-14(18)17(20,15(19)22-6-2)10-11-7-8-12-9-13(11)16(12,3)4/h7,12-13,20H,5-6,8-10H2,1-4H3/t12-,13-/m0/s1
InChIKeyUOXXXLDDSPPPNL-STQMWFEESA-N
XLogP2.23
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze diethyl 2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2-hydroxypropanedioate with MolForge

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Related Compounds

(3R)-5-[(1R,4aR,7S,8aS)-7-[(2S,3S)-2,3-dihydroxy-2-methylbutanoyl]oxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
CID 163195517
methyl 2-hydroxy-2-[(1S,4S)-1,5,5-trimethyl-6-oxo-4-prop-1-en-2-ylcyclohex-2-en-1-yl]butanoate
CID 155929435
dimethyl (3R)-5-methyl-3-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]-3H-furan-2,2-dicarboxylate
CID 15316027
methyl (1R,2S,6S,8aR)-1-ethyl-2,6-dihydroxy-8a-methyl-3-oxo-5,6,7,8-tetrahydro-1H-naphthalene-2-carboxylate
CID 138966269
beta-Pinene derived alpha-hydroxymethyl ester
CID 155818715
diethyl 2-(((1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl)methyl)-2-methylmalonate
CID 155818735
ethyl (2S)-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-3-hydroxy-2-methylpropanoate
CID 155818772
methyl (2R,3R,4S)-2-acetyl-3-hydroxy-1,1,7-trimethylspiro[3.5]non-7-ene-3-carboxylate
CID 11808098
Diethyl 2-[1-(5,6-dimethyl-2-bicyclo[2.2.1]hept-2-enyl)ethyl]-2-hydroxypropanedioate
CID 23392798
3-Ethyl-3-[2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethyl]oxirane-2-carboxylic acid
CID 57696084
7-[8-(2,2-Dimethylpentanoyloxy)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-2,3-dihydroxyheptanoic acid
CID 67792756
Diethyl 2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]propanedioate
CID 102571982

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2-hydroxypropanedioate?
The IUPAC name of diethyl 2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2-hydroxypropanedioate (CID 11001402) is diethyl 2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2-hydroxypropanedioate.
What is the SMILES notation for diethyl 2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2-hydroxypropanedioate?
The canonical SMILES for diethyl 2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2-hydroxypropanedioate is CCOC(=O)C(O)(CC1=CC[C@H]2C[C@@H]1C2(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2-hydroxypropanedioate?
The InChIKey is UOXXXLDDSPPPNL-STQMWFEESA-N. The full InChI is InChI=1S/C17H26O5/c1-5-21-14(18)17(20,15(19)22-6-2)10-11-7-8-12-9-13(11)16(12,3)4/h7,12-13,20H,5-6,8-10H2,1-4H3/t12-,13-/m0/s1.
What are the key properties of diethyl 2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2-hydroxypropanedioate?
diethyl 2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2-hydroxypropanedioate has a molecular weight of 310.39 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2-hydroxypropanedioate is sourced from PubChem (CID 11001402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).