[(2R,3S,4S,5R,6R)-6-[(2R)-2-decyl-4-oxo-2,3-dihydropyridin-1-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate

C41H69NO10 — CID 11377633

IUPAC[(2R,3S,4S,5R,6R)-6-[(2R)-2-decyl-4-oxo-2,3-dihydropyridin-1-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCCCCCCCCCC[C@@H]1CC(=O)C=CN1[C@@H]1O[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]1OC(=O)C(C)(C)C
InChIInChI=1S/C41H69NO10/c1-14-15-16-17-18-19-20-21-22-27-25-28(43)23-24-42(27)33-32(52-37(47)41(11,12)13)31(51-36(46)40(8,9)10)30(50-35(45)39(5,6)7)29(49-33)26-48-34(44)38(2,3)4/h23-24,27,29-33H,14-22,25-26H2,1-13H3/t27-,29-,30+,31+,32-,33-/m1/s1
InChIKeyVHWSHLOHALBLFM-BPEQTJDPSA-N
MW736.00 g/mol
LogP7.86
Rot. Bonds15

About [(2R,3S,4S,5R,6R)-6-[(2R)-2-decyl-4-oxo-2,3-dihydropyridin-1-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3S,4S,5R,6R)-6-[(2R)-2-decyl-4-oxo-2,3-dihydropyridin-1-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 11377633) has the molecular formula C41H69NO10 and a molecular weight of 736.00 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-6-[(2R)-2-decyl-4-oxo-2,3-dihydropyridin-1-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-6-[(2R)-2-decyl-4-oxo-2,3-dihydropyridin-1-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID11377633
Molecular FormulaC41H69NO10
Molecular Weight736.00 g/mol
Exact Mass735.49
IUPAC Name[(2R,3S,4S,5R,6R)-6-[(2R)-2-decyl-4-oxo-2,3-dihydropyridin-1-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCCCCCCCCCC[C@@H]1CC(=O)C=CN1[C@@H]1O[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]1OC(=O)C(C)(C)C
InChIInChI=1S/C41H69NO10/c1-14-15-16-17-18-19-20-21-22-27-25-28(43)23-24-42(27)33-32(52-37(47)41(11,12)13)31(51-36(46)40(8,9)10)30(50-35(45)39(5,6)7)29(49-33)26-48-34(44)38(2,3)4/h23-24,27,29-33H,14-22,25-26H2,1-13H3/t27-,29-,30+,31+,32-,33-/m1/s1
InChIKeyVHWSHLOHALBLFM-BPEQTJDPSA-N
XLogP7.86
TPSA134.74 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500736.00
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-6-[(2R)-2-decyl-4-oxo-2,3-dihydropyridin-1-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3S,4S,5R,6R)-6-[(2R)-2-decyl-4-oxo-2,3-dihydropyridin-1-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate (CID 11377633) is [(2R,3S,4S,5R,6R)-6-[(2R)-2-decyl-4-oxo-2,3-dihydropyridin-1-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-6-[(2R)-2-decyl-4-oxo-2,3-dihydropyridin-1-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-6-[(2R)-2-decyl-4-oxo-2,3-dihydropyridin-1-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate is CCCCCCCCCC[C@@H]1CC(=O)C=CN1[C@@H]1O[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]1OC(=O)C(C)(C)C.
What is the InChIKey of [(2R,3S,4S,5R,6R)-6-[(2R)-2-decyl-4-oxo-2,3-dihydropyridin-1-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is VHWSHLOHALBLFM-BPEQTJDPSA-N. The full InChI is InChI=1S/C41H69NO10/c1-14-15-16-17-18-19-20-21-22-27-25-28(43)23-24-42(27)33-32(52-37(47)41(11,12)13)31(51-36(46)40(8,9)10)30(50-35(45)39(5,6)7)29(49-33)26-48-34(44)38(2,3)4/h23-24,27,29-33H,14-22,25-26H2,1-13H3/t27-,29-,30+,31+,32-,33-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-6-[(2R)-2-decyl-4-oxo-2,3-dihydropyridin-1-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
[(2R,3S,4S,5R,6R)-6-[(2R)-2-decyl-4-oxo-2,3-dihydropyridin-1-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 736.00 g/mol, XLogP of 7.86, 15 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)-6-[(2R)-2-decyl-4-oxo-2,3-dihydropyridin-1-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 11377633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).