bis(carbon dioxide);[3-(5,5-dimethylhexanoylamino)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate;[3-(2,2-dimethylpropyl)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate

C49H73NO19 — CID 159923877

About bis(carbon dioxide);[3-(5,5-dimethylhexanoylamino)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate;[3-(2,2-dimethylpropyl)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate

bis(carbon dioxide);[3-(5,5-dimethylhexanoylamino)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate;[3-(2,2-dimethylpropyl)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate (PubChem CID 159923877) has the molecular formula C49H73NO19 and a molecular weight of 980.11 g/mol. Its IUPAC name is bis(carbon dioxide);[3-(5,5-dimethylhexanoylamino)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate;[3-(2,2-dimethylpropyl)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: bis(carbon dioxide);[3-(5,5-dimethylhexanoylamino)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate;[3-(2,2-dimethylpropyl)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate
• PubChem CID: 159923877
• Molecular Formula: C49H73NO19
• Molecular Weight: 980.11 g/mol
• Exact Mass: 979.48
• IUPAC Name: bis(carbon dioxide);[3-(5,5-dimethylhexanoylamino)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate;[3-(2,2-dimethylpropyl)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate
• SMILES: CC(C)(C)CCCC(=O)Nc1cc(COC(=O)C(C)(C)C)ccc1O[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O.CC(C)(C)Cc1cc(COC(=O)C(C)(C)C)ccc1O[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O.O=C=O.O=C=O
• InChI: InChI=1S/C25H39NO8.C22H34O7.2CO2/c1-24(2,3)11-7-8-19(28)26-16-12-15(13-33-23(31)25(4,5)6)9-10-18(16)34-22-21(30)20(29)17(27)14-32-22;1-21(2,3)10-14-9-13(11-28-20(26)22(4,5)6)7-8-16(14)29-19-18(25)17(24)15(23)12-27-19;2*2-1-3/h9-10,12,17,20-22,27,29-30H,7-8,11,13-14H2,1-6H3,(H,26,28);7-9,15,17-19,23-25H,10-12H2,1-6H3;;/t17-,20+,21-,22-;15-,17+,18-,19-;;/m11../s1
• InChIKey: NYTKKZBDSRBPKO-WCYBQHFRSA-N
• XLogP: 3.76
• TPSA: 308.28 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	980.11
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of bis(carbon dioxide);[3-(5,5-dimethylhexanoylamino)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate;[3-(2,2-dimethylpropyl)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate?

The IUPAC name of bis(carbon dioxide);[3-(5,5-dimethylhexanoylamino)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate;[3-(2,2-dimethylpropyl)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate (CID 159923877) is bis(carbon dioxide);[3-(5,5-dimethylhexanoylamino)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate;[3-(2,2-dimethylpropyl)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for bis(carbon dioxide);[3-(5,5-dimethylhexanoylamino)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate;[3-(2,2-dimethylpropyl)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for bis(carbon dioxide);[3-(5,5-dimethylhexanoylamino)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate;[3-(2,2-dimethylpropyl)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate is CC(C)(C)CCCC(=O)Nc1cc(COC(=O)C(C)(C)C)ccc1O[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O.CC(C)(C)Cc1cc(COC(=O)C(C)(C)C)ccc1O[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O.O=C=O.O=C=O.

What is the InChIKey of bis(carbon dioxide);[3-(5,5-dimethylhexanoylamino)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate;[3-(2,2-dimethylpropyl)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate?

The InChIKey is NYTKKZBDSRBPKO-WCYBQHFRSA-N. The full InChI is InChI=1S/C25H39NO8.C22H34O7.2CO2/c1-24(2,3)11-7-8-19(28)26-16-12-15(13-33-23(31)25(4,5)6)9-10-18(16)34-22-21(30)20(29)17(27)14-32-22;1-21(2,3)10-14-9-13(11-28-20(26)22(4,5)6)7-8-16(14)29-19-18(25)17(24)15(23)12-27-19;2*2-1-3/h9-10,12,17,20-22,27,29-30H,7-8,11,13-14H2,1-6H3,(H,26,28);7-9,15,17-19,23-25H,10-12H2,1-6H3;;/t17-,20+,21-,22-;15-,17+,18-,19-;;/m11../s1.

What are the key properties of bis(carbon dioxide);[3-(5,5-dimethylhexanoylamino)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate;[3-(2,2-dimethylpropyl)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate?

bis(carbon dioxide);[3-(5,5-dimethylhexanoylamino)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate;[3-(2,2-dimethylpropyl)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate has a molecular weight of 980.11 g/mol, XLogP of 3.76, 13 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for bis(carbon dioxide);[3-(5,5-dimethylhexanoylamino)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate;[3-(2,2-dimethylpropyl)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 159923877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).