diethyl 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]methyl]propanedioate

C19H30O9 — CID 139080252

IUPACdiethyl 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]methyl]propanedioate
SMILESCCOC(=O)C(C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21)C(=O)OCC
InChIInChI=1S/C19H30O9/c1-7-22-15(20)10(16(21)23-8-2)9-11-12-13(26-18(3,4)25-12)14-17(24-11)28-19(5,6)27-14/h10-14,17H,7-9H2,1-6H3/t11-,12+,13+,14-,17-/m1/s1
InChIKeyLDMJBLJOQYEJDX-XBRDJLCQSA-N
MW402.44 g/mol
LogP1.52
Rot. Bonds6

About diethyl 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]methyl]propanedioate

diethyl 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]methyl]propanedioate (PubChem CID 139080252) has the molecular formula C19H30O9 and a molecular weight of 402.44 g/mol. Its IUPAC name is diethyl 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]methyl]propanedioate.

Molecular Properties

Compound Namediethyl 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]methyl]propanedioate
PubChem CID139080252
Molecular FormulaC19H30O9
Molecular Weight402.44 g/mol
Exact Mass402.19
IUPAC Namediethyl 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]methyl]propanedioate
SMILESCCOC(=O)C(C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21)C(=O)OCC
InChIInChI=1S/C19H30O9/c1-7-22-15(20)10(16(21)23-8-2)9-11-12-13(26-18(3,4)25-12)14-17(24-11)28-19(5,6)27-14/h10-14,17H,7-9H2,1-6H3/t11-,12+,13+,14-,17-/m1/s1
InChIKeyLDMJBLJOQYEJDX-XBRDJLCQSA-N
XLogP1.52
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze diethyl 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]methyl]propanedioate with MolForge

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Related Compounds

dimethyl 2-[(2S,3S,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate
CID 10938979
dimethyl 2-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate
CID 11059138
methyl (1'S,4'aS,7'aR)-1'-methyl-3'-oxospiro[1,3-dioxolane-2,6'-1,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran]-4'-carboxylate
CID 14467430
dimethyl 2-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate
CID 101187464
dimethyl 2-[(2R,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate
CID 134833645
dimethyl 2-[(2S,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate
CID 134833757
Dimethyl 2-[(3,4,5-triacetyloxy-6-prop-2-ynoxyoxan-2-yl)methyl]propanedioate
CID 134841409
Dimethyl 2-[(3,4,5-triacetyloxy-6-but-3-ynoxyoxan-2-yl)methyl]propanedioate
CID 134841411
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
3-[(3aS,6R)-7-(carboxymethyl)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]propanoic acid
CID 134866360
[(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[[(1R,2R,6R,7S)-4,4-dimethyl-9-oxo-3,5,8,11-tetraoxatricyclo[5.3.1.02,6]undecan-10-yl]methyl]oxan-2-yl]methyl acetate
CID 134931314
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(1R,2R,6R,7S)-4,4-dimethyl-9-oxo-3,5,8,11-tetraoxatricyclo[5.3.1.02,6]undecan-10-yl]methyl]oxan-2-yl]methyl acetate
CID 134931315

Frequently Asked Questions

What is the IUPAC name of diethyl 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]methyl]propanedioate?
The IUPAC name of diethyl 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]methyl]propanedioate (CID 139080252) is diethyl 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]methyl]propanedioate.
What is the SMILES notation for diethyl 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]methyl]propanedioate?
The canonical SMILES for diethyl 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]methyl]propanedioate is CCOC(=O)C(C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21)C(=O)OCC.
What is the InChIKey of diethyl 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]methyl]propanedioate?
The InChIKey is LDMJBLJOQYEJDX-XBRDJLCQSA-N. The full InChI is InChI=1S/C19H30O9/c1-7-22-15(20)10(16(21)23-8-2)9-11-12-13(26-18(3,4)25-12)14-17(24-11)28-19(5,6)27-14/h10-14,17H,7-9H2,1-6H3/t11-,12+,13+,14-,17-/m1/s1.
What are the key properties of diethyl 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]methyl]propanedioate?
diethyl 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]methyl]propanedioate has a molecular weight of 402.44 g/mol, XLogP of 1.52, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 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]methyl]propanedioate is sourced from PubChem (CID 139080252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).