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

C18H26O10 — CID 10916427

IUPACethyl (1S,2R,6R,8S,9S,10R)-9-acetyloxy-10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-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]2[C@@H]1OC(C)=O
InChIInChI=1S/C18H26O10/c1-6-22-10(20)8-18(16(21)23-7-2)14(24-9(3)19)12-11(27-18)13-15(25-12)28-17(4,5)26-13/h11-15H,6-8H2,1-5H3/t11-,12-,13+,14-,15+,18+/m0/s1
InChIKeyFPIAADZVLAVRHS-QKWHFPKLSA-N
MW402.40 g/mol
LogP0.45
Rot. Bonds6

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

ethyl (1S,2R,6R,8S,9S,10R)-9-acetyloxy-10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate (PubChem CID 10916427) has the molecular formula C18H26O10 and a molecular weight of 402.40 g/mol. Its IUPAC name is ethyl (1S,2R,6R,8S,9S,10R)-9-acetyloxy-10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,6R,8S,9S,10R)-9-acetyloxy-10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate
PubChem CID10916427
Molecular FormulaC18H26O10
Molecular Weight402.40 g/mol
Exact Mass402.15
IUPAC Nameethyl (1S,2R,6R,8S,9S,10R)-9-acetyloxy-10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-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]2[C@@H]1OC(C)=O
InChIInChI=1S/C18H26O10/c1-6-22-10(20)8-18(16(21)23-7-2)14(24-9(3)19)12-11(27-18)13-15(25-12)28-17(4,5)26-13/h11-15H,6-8H2,1-5H3/t11-,12-,13+,14-,15+,18+/m0/s1
InChIKeyFPIAADZVLAVRHS-QKWHFPKLSA-N
XLogP0.45
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Related Compounds

[4-[3-(1,1,1,3,3,3-Hexafluoropropan-2-yloxy)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-3-methoxybutyl]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 4-methyl-2-(2-methylpropyl)pentanoate
CID 90990878
(3S,3'S,3aR,4'S,6S,6aS)-6a-hydroxy-3',4'-dimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,5'-oxolane]-2',5-dione
CID 101307855
[(1S,2R,6R,8S,9S)-4-[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-difluoropropanoate
CID 118566849
propan-2-yl (1S,2R,6R,8S,9S)-9-(2,2-difluoropropanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate
CID 118566850
(3aR,6R,6aS)-3a-[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-trimethylsilyloxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one
CID 11734627
ethyl (1R,2R,6R,8S,10R)-10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-9-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate
CID 11783291
ethyl (2S,3R,3aR,5S,6R,6aR)-2,3,6-triacetyloxy-5-(2-ethoxy-2-oxoethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate
CID 101478847
(1S,3R,4S,7S,8S,10R)-7,10-dihydroxy-8-(hydroxymethyl)-3-methyl-4-propan-2-yl-2,5,9-trioxatricyclo[5.2.1.04,10]decan-6-one
CID 101581321
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
ethyl (1'R,3'R,3aS,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,3'-trimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclopropane]-1'-carboxylate
CID 134930824
[(1S,7R,8S,9R,11S)-9-tert-butyl-9-hydroxy-2,6,13-trioxo-3,5,12-trioxatetracyclo[6.6.0.01,11.04,8]tetradecan-7-yl] acetate
CID 134980079
dimethyl (3aR,4R,6aS)-4-dodecyl-2,2-dimethyl-6-oxo-6aH-furo[3,4-d][1,3]dioxole-3a,4-dicarboxylate
CID 135020849

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,6R,8S,9S,10R)-9-acetyloxy-10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate?
The IUPAC name of ethyl (1S,2R,6R,8S,9S,10R)-9-acetyloxy-10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate (CID 10916427) is ethyl (1S,2R,6R,8S,9S,10R)-9-acetyloxy-10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate.
What is the SMILES notation for ethyl (1S,2R,6R,8S,9S,10R)-9-acetyloxy-10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate?
The canonical SMILES for ethyl (1S,2R,6R,8S,9S,10R)-9-acetyloxy-10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-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]2[C@@H]1OC(C)=O.
What is the InChIKey of ethyl (1S,2R,6R,8S,9S,10R)-9-acetyloxy-10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate?
The InChIKey is FPIAADZVLAVRHS-QKWHFPKLSA-N. The full InChI is InChI=1S/C18H26O10/c1-6-22-10(20)8-18(16(21)23-7-2)14(24-9(3)19)12-11(27-18)13-15(25-12)28-17(4,5)26-13/h11-15H,6-8H2,1-5H3/t11-,12-,13+,14-,15+,18+/m0/s1.
What are the key properties of ethyl (1S,2R,6R,8S,9S,10R)-9-acetyloxy-10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate?
ethyl (1S,2R,6R,8S,9S,10R)-9-acetyloxy-10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate has a molecular weight of 402.40 g/mol, XLogP of 0.45, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,6R,8S,9S,10R)-9-acetyloxy-10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate is sourced from PubChem (CID 10916427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).