[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2S)-2-(6-phenyl-2-pyridinyl)pyrrolidin-1-yl]oxan-2-yl]methyl 2,2-dimethylpropanoate

C41H58N2O9 — CID 100939924

IUPAC[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2S)-2-(6-phenyl-2-pyridinyl)pyrrolidin-1-yl]oxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H]1O[C@@H](N2CCC[C@H]2c2cccc(-c3ccccc3)n2)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C41H58N2O9/c1-38(2,3)34(44)48-24-29-30(50-35(45)39(4,5)6)31(51-36(46)40(7,8)9)32(52-37(47)41(10,11)12)33(49-29)43-23-17-22-28(43)27-21-16-20-26(42-27)25-18-14-13-15-19-25/h13-16,18-21,28-33H,17,22-24H2,1-12H3/t28-,29+,30-,31-,32+,33+/m0/s1
InChIKeyUUIAMWPCPPNMAM-FCTANEFASA-N
MW722.92 g/mol
LogP7.07
Rot. Bonds8

About [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2S)-2-(6-phenyl-2-pyridinyl)pyrrolidin-1-yl]oxan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2S)-2-(6-phenyl-2-pyridinyl)pyrrolidin-1-yl]oxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 100939924) has the molecular formula C41H58N2O9 and a molecular weight of 722.92 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2S)-2-(6-phenyl-2-pyridinyl)pyrrolidin-1-yl]oxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2S)-2-(6-phenyl-2-pyridinyl)pyrrolidin-1-yl]oxan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID100939924
Molecular FormulaC41H58N2O9
Molecular Weight722.92 g/mol
Exact Mass722.41
IUPAC Name[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2S)-2-(6-phenyl-2-pyridinyl)pyrrolidin-1-yl]oxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H]1O[C@@H](N2CCC[C@H]2c2cccc(-c3ccccc3)n2)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C41H58N2O9/c1-38(2,3)34(44)48-24-29-30(50-35(45)39(4,5)6)31(51-36(46)40(7,8)9)32(52-37(47)41(10,11)12)33(49-29)43-23-17-22-28(43)27-21-16-20-26(42-27)25-18-14-13-15-19-25/h13-16,18-21,28-33H,17,22-24H2,1-12H3/t28-,29+,30-,31-,32+,33+/m0/s1
InChIKeyUUIAMWPCPPNMAM-FCTANEFASA-N
XLogP7.07
TPSA130.56 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500722.92
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2S)-2-(6-phenyl-2-pyridinyl)pyrrolidin-1-yl]oxan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2S)-2-(6-phenyl-2-pyridinyl)pyrrolidin-1-yl]oxan-2-yl]methyl 2,2-dimethylpropanoate (CID 100939924) is [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2S)-2-(6-phenyl-2-pyridinyl)pyrrolidin-1-yl]oxan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2S)-2-(6-phenyl-2-pyridinyl)pyrrolidin-1-yl]oxan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2S)-2-(6-phenyl-2-pyridinyl)pyrrolidin-1-yl]oxan-2-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC[C@H]1O[C@@H](N2CCC[C@H]2c2cccc(-c3ccccc3)n2)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C.
What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2S)-2-(6-phenyl-2-pyridinyl)pyrrolidin-1-yl]oxan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is UUIAMWPCPPNMAM-FCTANEFASA-N. The full InChI is InChI=1S/C41H58N2O9/c1-38(2,3)34(44)48-24-29-30(50-35(45)39(4,5)6)31(51-36(46)40(7,8)9)32(52-37(47)41(10,11)12)33(49-29)43-23-17-22-28(43)27-21-16-20-26(42-27)25-18-14-13-15-19-25/h13-16,18-21,28-33H,17,22-24H2,1-12H3/t28-,29+,30-,31-,32+,33+/m0/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2S)-2-(6-phenyl-2-pyridinyl)pyrrolidin-1-yl]oxan-2-yl]methyl 2,2-dimethylpropanoate?
[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2S)-2-(6-phenyl-2-pyridinyl)pyrrolidin-1-yl]oxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 722.92 g/mol, XLogP of 7.07, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2S)-2-(6-phenyl-2-pyridinyl)pyrrolidin-1-yl]oxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 100939924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).