ethyl (1S,2R,6R,8R,10S)-10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-9-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate

C16H22O9 — CID 134830710

IUPACethyl (1S,2R,6R,8R,10S)-10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-9-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate
SMILESCCOC(=O)C[C@]1(C(=O)OCC)O[C@H]2[C@H]3OC(C)(C)O[C@H]3O[C@H]2C1=O
InChIInChI=1S/C16H22O9/c1-5-20-8(17)7-16(14(19)21-6-2)12(18)10-9(24-16)11-13(22-10)25-15(3,4)23-11/h9-11,13H,5-7H2,1-4H3/t9-,10-,11-,13-,16+/m1/s1
InChIKeyFAHRWGSTZKPRTL-BFOPKAGTSA-N
MW358.34 g/mol
LogP0.09
Rot. Bonds5

About ethyl (1S,2R,6R,8R,10S)-10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-9-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate

ethyl (1S,2R,6R,8R,10S)-10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-9-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate (PubChem CID 134830710) has the molecular formula C16H22O9 and a molecular weight of 358.34 g/mol. Its IUPAC name is ethyl (1S,2R,6R,8R,10S)-10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-9-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,6R,8R,10S)-10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-9-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate
PubChem CID134830710
Molecular FormulaC16H22O9
Molecular Weight358.34 g/mol
Exact Mass358.13
IUPAC Nameethyl (1S,2R,6R,8R,10S)-10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-9-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate
SMILESCCOC(=O)C[C@]1(C(=O)OCC)O[C@H]2[C@H]3OC(C)(C)O[C@H]3O[C@H]2C1=O
InChIInChI=1S/C16H22O9/c1-5-20-8(17)7-16(14(19)21-6-2)12(18)10-9(24-16)11-13(22-10)25-15(3,4)23-11/h9-11,13H,5-7H2,1-4H3/t9-,10-,11-,13-,16+/m1/s1
InChIKeyFAHRWGSTZKPRTL-BFOPKAGTSA-N
XLogP0.09
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl (1S,2R,6R,8R,10S)-10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-9-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate with MolForge

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Related Compounds

ethyl (1R,2R,6R,8S,10R)-10-[(4-methoxycarbonylphenyl)methyl]-4,4-dimethyl-9-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate
CID 11112587
ethyl (1R,2R,6R,8S,10R)-4,4-dimethyl-10-[(4-nitrophenyl)methyl]-9-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate
CID 10884033
ethyl 2-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylamino]acetate
CID 10712532
ethyl (1S,2R,4R,8R,9S,12S)-6,6,14-trimethyl-3,5,7,10,13-pentaoxa-14-azatetracyclo[10.2.1.02,9.04,8]pentadecane-12-carboxylate
CID 102354892
ethyl (2R,6R)-4,4-dimethyl-9-phenylmethoxy-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undec-9-ene-10-carboxylate
CID 101129564
[(1S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl propanoate
CID 66694118
ethyl 2-[(3aR,4S,6S,6aR)-4-[[[(3aR,4R,6R,6aR)-6-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyldisulfanyl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate
CID 11203658
ethyl 3-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxopropanoate
CID 101017637
ethyl 2-[(3aR,4R,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate
CID 14258042
diethyl (1S,2R,6R,10R,11S)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodec-8-ene-10,11-dicarboxylate
CID 11473324
ethyl 2-[(3aS,4R,8R,8aS)-5,7-bis(cyclopropylmethyl)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-8-yl]acetate
CID 10647909
ethyl (1R,2S,6S,8R)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecane-8-carboxylate
CID 129438708

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,6R,8R,10S)-10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-9-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate?
The IUPAC name of ethyl (1S,2R,6R,8R,10S)-10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-9-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate (CID 134830710) is ethyl (1S,2R,6R,8R,10S)-10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-9-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate.
What is the SMILES notation for ethyl (1S,2R,6R,8R,10S)-10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-9-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate?
The canonical SMILES for ethyl (1S,2R,6R,8R,10S)-10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-9-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate is CCOC(=O)C[C@]1(C(=O)OCC)O[C@H]2[C@H]3OC(C)(C)O[C@H]3O[C@H]2C1=O.
What is the InChIKey of ethyl (1S,2R,6R,8R,10S)-10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-9-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate?
The InChIKey is FAHRWGSTZKPRTL-BFOPKAGTSA-N. The full InChI is InChI=1S/C16H22O9/c1-5-20-8(17)7-16(14(19)21-6-2)12(18)10-9(24-16)11-13(22-10)25-15(3,4)23-11/h9-11,13H,5-7H2,1-4H3/t9-,10-,11-,13-,16+/m1/s1.
What are the key properties of ethyl (1S,2R,6R,8R,10S)-10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-9-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate?
ethyl (1S,2R,6R,8R,10S)-10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-9-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate has a molecular weight of 358.34 g/mol, XLogP of 0.09, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,6R,8R,10S)-10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-9-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate is sourced from PubChem (CID 134830710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).