diethyl 2-[(1S,2S,4R)-2-acetyloxy-2-bicyclo[2.2.1]heptanyl]butanedioate

C17H26O6 — CID 134901928

IUPACdiethyl 2-[(1S,2S,4R)-2-acetyloxy-2-bicyclo[2.2.1]heptanyl]butanedioate
SMILESCCOC(=O)CC(C(=O)OCC)[C@]1(OC(C)=O)C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C17H26O6/c1-4-21-15(19)9-14(16(20)22-5-2)17(23-11(3)18)10-12-6-7-13(17)8-12/h12-14H,4-10H2,1-3H3/t12-,13+,14?,17+/m1/s1
InChIKeyFOTVVAGHXDHFBW-HMCVZBPISA-N
MW326.39 g/mol
LogP2.24
Rot. Bonds7

About diethyl 2-[(1S,2S,4R)-2-acetyloxy-2-bicyclo[2.2.1]heptanyl]butanedioate

diethyl 2-[(1S,2S,4R)-2-acetyloxy-2-bicyclo[2.2.1]heptanyl]butanedioate (PubChem CID 134901928) has the molecular formula C17H26O6 and a molecular weight of 326.39 g/mol. Its IUPAC name is diethyl 2-[(1S,2S,4R)-2-acetyloxy-2-bicyclo[2.2.1]heptanyl]butanedioate.

Molecular Properties

Compound Namediethyl 2-[(1S,2S,4R)-2-acetyloxy-2-bicyclo[2.2.1]heptanyl]butanedioate
PubChem CID134901928
Molecular FormulaC17H26O6
Molecular Weight326.39 g/mol
Exact Mass326.17
IUPAC Namediethyl 2-[(1S,2S,4R)-2-acetyloxy-2-bicyclo[2.2.1]heptanyl]butanedioate
SMILESCCOC(=O)CC(C(=O)OCC)[C@]1(OC(C)=O)C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C17H26O6/c1-4-21-15(19)9-14(16(20)22-5-2)17(23-11(3)18)10-12-6-7-13(17)8-12/h12-14H,4-10H2,1-3H3/t12-,13+,14?,17+/m1/s1
InChIKeyFOTVVAGHXDHFBW-HMCVZBPISA-N
XLogP2.24
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

Norbornane-2,3-dicarboxylic acid bis-(2-ethyl-hexyl) ester
CID 69185309
Tert-butyl 6-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoyl]oxy-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 58823525
Tert-butyl 6-[2-methyl-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxymethyl]butanoyl]oxy-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 58823615
2-Fluoroethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
CID 88559899
Methyl 6-methoxybicyclo[2.2.1]heptane-2-carboxylate
CID 85119107
ethyl 2-[(2S)-2-hydroxy-2-bicyclo[2.2.1]heptanyl]acetate
CID 155932652
Ethyl 2-fluoro-2-(2-hydroxy-2-bicyclo[2.2.1]heptanyl)acetate
CID 13334114
Diethyl (2-(3,3-dimethyl-2-norbornyl)-2-oxoethyl)propanedioate
CID 579772
Dipropan-2-yl 5-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 14563509
[3-[(2-Methylpropan-2-yl)oxy]-3-oxopropyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 18336293
Ditert-butyl bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 18673267
Tert-butyl 3-(2-bicyclo[2.2.1]heptanyl)-3-methoxypropanoate
CID 18684352

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(1S,2S,4R)-2-acetyloxy-2-bicyclo[2.2.1]heptanyl]butanedioate?
The IUPAC name of diethyl 2-[(1S,2S,4R)-2-acetyloxy-2-bicyclo[2.2.1]heptanyl]butanedioate (CID 134901928) is diethyl 2-[(1S,2S,4R)-2-acetyloxy-2-bicyclo[2.2.1]heptanyl]butanedioate.
What is the SMILES notation for diethyl 2-[(1S,2S,4R)-2-acetyloxy-2-bicyclo[2.2.1]heptanyl]butanedioate?
The canonical SMILES for diethyl 2-[(1S,2S,4R)-2-acetyloxy-2-bicyclo[2.2.1]heptanyl]butanedioate is CCOC(=O)CC(C(=O)OCC)[C@]1(OC(C)=O)C[C@@H]2CC[C@H]1C2.
What is the InChIKey of diethyl 2-[(1S,2S,4R)-2-acetyloxy-2-bicyclo[2.2.1]heptanyl]butanedioate?
The InChIKey is FOTVVAGHXDHFBW-HMCVZBPISA-N. The full InChI is InChI=1S/C17H26O6/c1-4-21-15(19)9-14(16(20)22-5-2)17(23-11(3)18)10-12-6-7-13(17)8-12/h12-14H,4-10H2,1-3H3/t12-,13+,14?,17+/m1/s1.
What are the key properties of diethyl 2-[(1S,2S,4R)-2-acetyloxy-2-bicyclo[2.2.1]heptanyl]butanedioate?
diethyl 2-[(1S,2S,4R)-2-acetyloxy-2-bicyclo[2.2.1]heptanyl]butanedioate has a molecular weight of 326.39 g/mol, XLogP of 2.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1S,2S,4R)-2-acetyloxy-2-bicyclo[2.2.1]heptanyl]butanedioate is sourced from PubChem (CID 134901928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).