[(2R,3R,4S,5R,6S)-6-[[(1R,7aR)-7-ethyl-3,5-dioxo-1,7a-dihydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate

C36H52O13 — CID 46907545

IUPAC[(2R,3R,4S,5R,6S)-6-[[(1R,7aR)-7-ethyl-3,5-dioxo-1,7a-dihydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCCC1=CC(=O)C2=CC(=O)O[C@@H](O[C@@H]3O[C@H](COC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]3OC(=O)C(C)(C)C)[C@H]12
InChIInChI=1S/C36H52O13/c1-14-18-15-20(37)19-16-22(38)45-27(23(18)19)49-28-26(48-32(42)36(11,12)13)25(47-31(41)35(8,9)10)24(46-30(40)34(5,6)7)21(44-28)17-43-29(39)33(2,3)4/h15-16,21,23-28H,14,17H2,1-13H3/t21-,23-,24-,25+,26-,27+,28+/m1/s1
InChIKeyDUYDAXPDYNBAEH-PJJPLJHPSA-N
MW692.80 g/mol
LogP4.54
Rot. Bonds8

About [(2R,3R,4S,5R,6S)-6-[[(1R,7aR)-7-ethyl-3,5-dioxo-1,7a-dihydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3R,4S,5R,6S)-6-[[(1R,7aR)-7-ethyl-3,5-dioxo-1,7a-dihydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 46907545) has the molecular formula C36H52O13 and a molecular weight of 692.80 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-6-[[(1R,7aR)-7-ethyl-3,5-dioxo-1,7a-dihydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-6-[[(1R,7aR)-7-ethyl-3,5-dioxo-1,7a-dihydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID46907545
Molecular FormulaC36H52O13
Molecular Weight692.80 g/mol
Exact Mass692.34
IUPAC Name[(2R,3R,4S,5R,6S)-6-[[(1R,7aR)-7-ethyl-3,5-dioxo-1,7a-dihydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCCC1=CC(=O)C2=CC(=O)O[C@@H](O[C@@H]3O[C@H](COC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]3OC(=O)C(C)(C)C)[C@H]12
InChIInChI=1S/C36H52O13/c1-14-18-15-20(37)19-16-22(38)45-27(23(18)19)49-28-26(48-32(42)36(11,12)13)25(47-31(41)35(8,9)10)24(46-30(40)34(5,6)7)21(44-28)17-43-29(39)33(2,3)4/h15-16,21,23-28H,14,17H2,1-13H3/t21-,23-,24-,25+,26-,27+,28+/m1/s1
InChIKeyDUYDAXPDYNBAEH-PJJPLJHPSA-N
XLogP4.54
TPSA167.03 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.80
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6S)-6-[[(1R,7aR)-7-ethyl-3,5-dioxo-1,7a-dihydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-6-[[(1R,7aR)-7-ethyl-3,5-dioxo-1,7a-dihydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3R,4S,5R,6S)-6-[[(1R,7aR)-7-ethyl-3,5-dioxo-1,7a-dihydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate (CID 46907545) is [(2R,3R,4S,5R,6S)-6-[[(1R,7aR)-7-ethyl-3,5-dioxo-1,7a-dihydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-6-[[(1R,7aR)-7-ethyl-3,5-dioxo-1,7a-dihydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-6-[[(1R,7aR)-7-ethyl-3,5-dioxo-1,7a-dihydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate is CCC1=CC(=O)C2=CC(=O)O[C@@H](O[C@@H]3O[C@H](COC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]3OC(=O)C(C)(C)C)[C@H]12.
What is the InChIKey of [(2R,3R,4S,5R,6S)-6-[[(1R,7aR)-7-ethyl-3,5-dioxo-1,7a-dihydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is DUYDAXPDYNBAEH-PJJPLJHPSA-N. The full InChI is InChI=1S/C36H52O13/c1-14-18-15-20(37)19-16-22(38)45-27(23(18)19)49-28-26(48-32(42)36(11,12)13)25(47-31(41)35(8,9)10)24(46-30(40)34(5,6)7)21(44-28)17-43-29(39)33(2,3)4/h15-16,21,23-28H,14,17H2,1-13H3/t21-,23-,24-,25+,26-,27+,28+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-6-[[(1R,7aR)-7-ethyl-3,5-dioxo-1,7a-dihydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
[(2R,3R,4S,5R,6S)-6-[[(1R,7aR)-7-ethyl-3,5-dioxo-1,7a-dihydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 692.80 g/mol, XLogP of 4.54, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-6-[[(1R,7aR)-7-ethyl-3,5-dioxo-1,7a-dihydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 46907545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).