ethyl (2R)-2-[(4S)-4-methyl-2,5,6-trioxo-3,8,10-trioxabicyclo[5.2.1]decan-4-yl]-2-[(1S,2R,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]acetate

C18H20O11 — CID 11729313

IUPACethyl (2R)-2-[(4S)-4-methyl-2,5,6-trioxo-3,8,10-trioxabicyclo[5.2.1]decan-4-yl]-2-[(1S,2R,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]acetate
SMILESCCOC(=O)[C@H]([C@H]1CC(=O)[C@@H]2OC[C@H]1O2)[C@]1(C)OC(=O)C2COC(O2)C(=O)C1=O
InChIInChI=1S/C18H20O11/c1-3-24-15(23)11(7-4-8(19)16-25-5-9(7)27-16)18(2)13(21)12(20)17-26-6-10(28-17)14(22)29-18/h7,9-11,16-17H,3-6H2,1-2H3/t7-,9+,10?,11-,16+,17?,18-/m0/s1
InChIKeyGIRNHPFIPKPVSQ-NRUITNBPSA-N
MW412.35 g/mol
LogP-1.31
Rot. Bonds4

About ethyl (2R)-2-[(4S)-4-methyl-2,5,6-trioxo-3,8,10-trioxabicyclo[5.2.1]decan-4-yl]-2-[(1S,2R,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]acetate

ethyl (2R)-2-[(4S)-4-methyl-2,5,6-trioxo-3,8,10-trioxabicyclo[5.2.1]decan-4-yl]-2-[(1S,2R,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]acetate (PubChem CID 11729313) has the molecular formula C18H20O11 and a molecular weight of 412.35 g/mol. Its IUPAC name is ethyl (2R)-2-[(4S)-4-methyl-2,5,6-trioxo-3,8,10-trioxabicyclo[5.2.1]decan-4-yl]-2-[(1S,2R,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]acetate.

Molecular Properties

Compound Nameethyl (2R)-2-[(4S)-4-methyl-2,5,6-trioxo-3,8,10-trioxabicyclo[5.2.1]decan-4-yl]-2-[(1S,2R,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]acetate
PubChem CID11729313
Molecular FormulaC18H20O11
Molecular Weight412.35 g/mol
Exact Mass412.10
IUPAC Nameethyl (2R)-2-[(4S)-4-methyl-2,5,6-trioxo-3,8,10-trioxabicyclo[5.2.1]decan-4-yl]-2-[(1S,2R,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]acetate
SMILESCCOC(=O)[C@H]([C@H]1CC(=O)[C@@H]2OC[C@H]1O2)[C@]1(C)OC(=O)C2COC(O2)C(=O)C1=O
InChIInChI=1S/C18H20O11/c1-3-24-15(23)11(7-4-8(19)16-25-5-9(7)27-16)18(2)13(21)12(20)17-26-6-10(28-17)14(22)29-18/h7,9-11,16-17H,3-6H2,1-2H3/t7-,9+,10?,11-,16+,17?,18-/m0/s1
InChIKeyGIRNHPFIPKPVSQ-NRUITNBPSA-N
XLogP-1.31
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.35
LogP ≤ 5-1.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze ethyl (2R)-2-[(4S)-4-methyl-2,5,6-trioxo-3,8,10-trioxabicyclo[5.2.1]decan-4-yl]-2-[(1S,2R,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]acetate with MolForge

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Related Compounds

ethyl 2-nitro-2-[(1S,2R,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]propanoate
CID 10635960
diethyl 2-nitro-2-[(1S,2R,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]pentanedioate
CID 10713464
ethyl 2-cyclopropyl-2-fluoroacetate
CID 171409758
ethyl (2S)-2-[(4R,4aR,8aS)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-hydroxyacetate
CID 12881837
ethyl 2-(5,5-dimethyl-2-oxooxolan-3-yl)cyclopentene-1-carboxylate
CID 100993845
ethyl (2R)-2-[(E)-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]pentanoate
CID 23310126
ethyl (3aS,6aS)-2,6a-dimethyl-5-oxo-3a,4-dihydrofuro[2,3-b]furan-3-carboxylate
CID 15175283
ethyl 2-(oxetan-3-yloxy)pentanoate
CID 102605335
ethyl (2S,5R)-5-methyl-3-oxooxolane-2-carboxylate
CID 15830843
ethyl 2-fluoro-2-(oxetan-3-ylsulfanyl)acetate
CID 79366241
ethyl 2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)acetate
CID 71344322
ethyl 2-methyl-4-oxooxolane-3-carboxylate
CID 71628111

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[(4S)-4-methyl-2,5,6-trioxo-3,8,10-trioxabicyclo[5.2.1]decan-4-yl]-2-[(1S,2R,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]acetate?
The IUPAC name of ethyl (2R)-2-[(4S)-4-methyl-2,5,6-trioxo-3,8,10-trioxabicyclo[5.2.1]decan-4-yl]-2-[(1S,2R,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]acetate (CID 11729313) is ethyl (2R)-2-[(4S)-4-methyl-2,5,6-trioxo-3,8,10-trioxabicyclo[5.2.1]decan-4-yl]-2-[(1S,2R,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]acetate.
What is the SMILES notation for ethyl (2R)-2-[(4S)-4-methyl-2,5,6-trioxo-3,8,10-trioxabicyclo[5.2.1]decan-4-yl]-2-[(1S,2R,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]acetate?
The canonical SMILES for ethyl (2R)-2-[(4S)-4-methyl-2,5,6-trioxo-3,8,10-trioxabicyclo[5.2.1]decan-4-yl]-2-[(1S,2R,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]acetate is CCOC(=O)[C@H]([C@H]1CC(=O)[C@@H]2OC[C@H]1O2)[C@]1(C)OC(=O)C2COC(O2)C(=O)C1=O.
What is the InChIKey of ethyl (2R)-2-[(4S)-4-methyl-2,5,6-trioxo-3,8,10-trioxabicyclo[5.2.1]decan-4-yl]-2-[(1S,2R,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]acetate?
The InChIKey is GIRNHPFIPKPVSQ-NRUITNBPSA-N. The full InChI is InChI=1S/C18H20O11/c1-3-24-15(23)11(7-4-8(19)16-25-5-9(7)27-16)18(2)13(21)12(20)17-26-6-10(28-17)14(22)29-18/h7,9-11,16-17H,3-6H2,1-2H3/t7-,9+,10?,11-,16+,17?,18-/m0/s1.
What are the key properties of ethyl (2R)-2-[(4S)-4-methyl-2,5,6-trioxo-3,8,10-trioxabicyclo[5.2.1]decan-4-yl]-2-[(1S,2R,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]acetate?
ethyl (2R)-2-[(4S)-4-methyl-2,5,6-trioxo-3,8,10-trioxabicyclo[5.2.1]decan-4-yl]-2-[(1S,2R,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]acetate has a molecular weight of 412.35 g/mol, XLogP of -1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[(4S)-4-methyl-2,5,6-trioxo-3,8,10-trioxabicyclo[5.2.1]decan-4-yl]-2-[(1S,2R,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]acetate is sourced from PubChem (CID 11729313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).