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

C50H75NO18 — CID 157332701

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

bis(carbon dioxide);[4-[(2R,3R,4R,5R)-4,5-dihydroxy-3-methyloxan-2-yl]oxy-3-(2,2-dimethylpropyl)phenyl]methyl 2,2-dimethylpropanoate;[3-(5,5-dimethylhexanoylamino)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate (PubChem CID 157332701) has the molecular formula C50H75NO18 and a molecular weight of 978.14 g/mol. Its IUPAC name is bis(carbon dioxide);[4-[(2R,3R,4R,5R)-4,5-dihydroxy-3-methyloxan-2-yl]oxy-3-(2,2-dimethylpropyl)phenyl]methyl 2,2-dimethylpropanoate;[3-(5,5-dimethylhexanoylamino)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: bis(carbon dioxide);[4-[(2R,3R,4R,5R)-4,5-dihydroxy-3-methyloxan-2-yl]oxy-3-(2,2-dimethylpropyl)phenyl]methyl 2,2-dimethylpropanoate;[3-(5,5-dimethylhexanoylamino)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate
• PubChem CID: 157332701
• Molecular Formula: C50H75NO18
• Molecular Weight: 978.14 g/mol
• Exact Mass: 977.50
• IUPAC Name: bis(carbon dioxide);[4-[(2R,3R,4R,5R)-4,5-dihydroxy-3-methyloxan-2-yl]oxy-3-(2,2-dimethylpropyl)phenyl]methyl 2,2-dimethylpropanoate;[3-(5,5-dimethylhexanoylamino)-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.C[C@H]1[C@@H](Oc2ccc(COC(=O)C(C)(C)C)cc2CC(C)(C)C)OC[C@@H](O)[C@@H]1O.O=C=O.O=C=O
• InChI: InChI=1S/C25H39NO8.C23H36O6.2CO2/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;1-14-19(25)17(24)13-27-20(14)29-18-9-8-15(10-16(18)11-22(2,3)4)12-28-21(26)23(5,6)7;2*2-1-3/h9-10,12,17,20-22,27,29-30H,7-8,11,13-14H2,1-6H3,(H,26,28);8-10,14,17,19-20,24-25H,11-13H2,1-7H3;;/t17-,20+,21-,22-;14-,17-,19-,20-;;/m11../s1
• InChIKey: BFLZDZLNKSRXNV-RBIGHTOCSA-N
• XLogP: 5.04
• TPSA: 288.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	978.14
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

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

The IUPAC name of bis(carbon dioxide);[4-[(2R,3R,4R,5R)-4,5-dihydroxy-3-methyloxan-2-yl]oxy-3-(2,2-dimethylpropyl)phenyl]methyl 2,2-dimethylpropanoate;[3-(5,5-dimethylhexanoylamino)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate (CID 157332701) is bis(carbon dioxide);[4-[(2R,3R,4R,5R)-4,5-dihydroxy-3-methyloxan-2-yl]oxy-3-(2,2-dimethylpropyl)phenyl]methyl 2,2-dimethylpropanoate;[3-(5,5-dimethylhexanoylamino)-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);[4-[(2R,3R,4R,5R)-4,5-dihydroxy-3-methyloxan-2-yl]oxy-3-(2,2-dimethylpropyl)phenyl]methyl 2,2-dimethylpropanoate;[3-(5,5-dimethylhexanoylamino)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for bis(carbon dioxide);[4-[(2R,3R,4R,5R)-4,5-dihydroxy-3-methyloxan-2-yl]oxy-3-(2,2-dimethylpropyl)phenyl]methyl 2,2-dimethylpropanoate;[3-(5,5-dimethylhexanoylamino)-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.C[C@H]1[C@@H](Oc2ccc(COC(=O)C(C)(C)C)cc2CC(C)(C)C)OC[C@@H](O)[C@@H]1O.O=C=O.O=C=O.

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

The InChIKey is BFLZDZLNKSRXNV-RBIGHTOCSA-N. The full InChI is InChI=1S/C25H39NO8.C23H36O6.2CO2/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;1-14-19(25)17(24)13-27-20(14)29-18-9-8-15(10-16(18)11-22(2,3)4)12-28-21(26)23(5,6)7;2*2-1-3/h9-10,12,17,20-22,27,29-30H,7-8,11,13-14H2,1-6H3,(H,26,28);8-10,14,17,19-20,24-25H,11-13H2,1-7H3;;/t17-,20+,21-,22-;14-,17-,19-,20-;;/m11../s1.

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

bis(carbon dioxide);[4-[(2R,3R,4R,5R)-4,5-dihydroxy-3-methyloxan-2-yl]oxy-3-(2,2-dimethylpropyl)phenyl]methyl 2,2-dimethylpropanoate;[3-(5,5-dimethylhexanoylamino)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate has a molecular weight of 978.14 g/mol, XLogP of 5.04, 13 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for bis(carbon dioxide);[4-[(2R,3R,4R,5R)-4,5-dihydroxy-3-methyloxan-2-yl]oxy-3-(2,2-dimethylpropyl)phenyl]methyl 2,2-dimethylpropanoate;[3-(5,5-dimethylhexanoylamino)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 157332701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).