methyl (1S,2S,6S,9R,11S)-11-(2-ethoxyethoxymethyl)-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate

C17H28O8 — CID 11631862

IUPACmethyl (1S,2S,6S,9R,11S)-11-(2-ethoxyethoxymethyl)-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate
SMILESCCOCCOC[C@]1(C(=O)OC)C[C@H]2OC[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1
InChIInChI=1S/C17H28O8/c1-5-20-6-7-21-10-17(15(18)19-4)8-11-13(25-17)14-12(9-22-11)23-16(2,3)24-14/h11-14H,5-10H2,1-4H3/t11-,12+,13+,14+,17+/m1/s1
InChIKeyPARBWPQSQVMIBF-RVFOSREFSA-N
MW360.40 g/mol
LogP0.66
Rot. Bonds7

About methyl (1S,2S,6S,9R,11S)-11-(2-ethoxyethoxymethyl)-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate

methyl (1S,2S,6S,9R,11S)-11-(2-ethoxyethoxymethyl)-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate (PubChem CID 11631862) has the molecular formula C17H28O8 and a molecular weight of 360.40 g/mol. Its IUPAC name is methyl (1S,2S,6S,9R,11S)-11-(2-ethoxyethoxymethyl)-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,6S,9R,11S)-11-(2-ethoxyethoxymethyl)-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate
PubChem CID11631862
Molecular FormulaC17H28O8
Molecular Weight360.40 g/mol
Exact Mass360.18
IUPAC Namemethyl (1S,2S,6S,9R,11S)-11-(2-ethoxyethoxymethyl)-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate
SMILESCCOCCOC[C@]1(C(=O)OC)C[C@H]2OC[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1
InChIInChI=1S/C17H28O8/c1-5-20-6-7-21-10-17(15(18)19-4)8-11-13(25-17)14-12(9-22-11)23-16(2,3)24-14/h11-14H,5-10H2,1-4H3/t11-,12+,13+,14+,17+/m1/s1
InChIKeyPARBWPQSQVMIBF-RVFOSREFSA-N
XLogP0.66
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (1S,2S,6S,9R,11S)-11-(2-ethoxyethoxymethyl)-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate with MolForge

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Related Compounds

(3aR,6S,7R,7aR)-6-ethyl-7-methoxy-2,2,6-trimethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one
CID 59047980
(3aR,6S,7aR)-2,2,5',5'-tetramethylspiro[4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,2'-oxolane]-7-one
CID 12178473
(3aR,6S,7aR)-2,2,3',3'-tetramethylspiro[4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,5'-oxolane]-2',7-dione
CID 12178485
(3aR,6S,7aR)-3',3'-diethyl-2,2-dimethylspiro[4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,5'-oxolane]-2',7-dione
CID 12178490
methyl (1S,2S,6S,9R,11S)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate
CID 17759245
8-O-ethyl 9-O-methyl 1,4,4-trimethyl-7-oxo-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecane-8,9-dicarboxylate
CID 85207082
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
ethyl (3aR,4R,6R,7aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylate
CID 134845413
ethyl (3aR,4R,6S,7aR)-6-acetyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate
CID 134845414
(4R,4aS,7R,7aR)-7-methoxy-4-[(4R)-2-methoxy-1,3-dioxolan-4-yl]-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 135017172
[(R)-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]methyl] acetate
CID 135023561
6-[Bis(ethoxycarbonyl)methyl]-6-deoxy-1,2;3,4-di-O-isopropylidene-D-galactopyranose
CID 139080252

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,6S,9R,11S)-11-(2-ethoxyethoxymethyl)-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate?
The IUPAC name of methyl (1S,2S,6S,9R,11S)-11-(2-ethoxyethoxymethyl)-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate (CID 11631862) is methyl (1S,2S,6S,9R,11S)-11-(2-ethoxyethoxymethyl)-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate.
What is the SMILES notation for methyl (1S,2S,6S,9R,11S)-11-(2-ethoxyethoxymethyl)-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate?
The canonical SMILES for methyl (1S,2S,6S,9R,11S)-11-(2-ethoxyethoxymethyl)-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate is CCOCCOC[C@]1(C(=O)OC)C[C@H]2OC[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1.
What is the InChIKey of methyl (1S,2S,6S,9R,11S)-11-(2-ethoxyethoxymethyl)-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate?
The InChIKey is PARBWPQSQVMIBF-RVFOSREFSA-N. The full InChI is InChI=1S/C17H28O8/c1-5-20-6-7-21-10-17(15(18)19-4)8-11-13(25-17)14-12(9-22-11)23-16(2,3)24-14/h11-14H,5-10H2,1-4H3/t11-,12+,13+,14+,17+/m1/s1.
What are the key properties of methyl (1S,2S,6S,9R,11S)-11-(2-ethoxyethoxymethyl)-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate?
methyl (1S,2S,6S,9R,11S)-11-(2-ethoxyethoxymethyl)-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate has a molecular weight of 360.40 g/mol, XLogP of 0.66, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,6S,9R,11S)-11-(2-ethoxyethoxymethyl)-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate is sourced from PubChem (CID 11631862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).