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

C34H55NO10 — CID 11342671

IUPAC[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2S,6S)-2-ethenyl-6-methyl-4-oxopiperidin-1-yl]oxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESC=C[C@@H]1CC(=O)C[C@H](C)N1[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/C34H55NO10/c1-15-20-17-21(36)16-19(2)35(20)26-25(45-30(40)34(12,13)14)24(44-29(39)33(9,10)11)23(43-28(38)32(6,7)8)22(42-26)18-41-27(37)31(3,4)5/h15,19-20,22-26H,1,16-18H2,2-14H3/t19-,20+,22+,23-,24-,25+,26+/m0/s1
InChIKeyHTLRLANGFXGGDT-GFYPELCNSA-N
MW637.81 g/mol
LogP4.78
Rot. Bonds7

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

[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2S,6S)-2-ethenyl-6-methyl-4-oxopiperidin-1-yl]oxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 11342671) has the molecular formula C34H55NO10 and a molecular weight of 637.81 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2S,6S)-2-ethenyl-6-methyl-4-oxopiperidin-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,6S)-2-ethenyl-6-methyl-4-oxopiperidin-1-yl]oxan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID11342671
Molecular FormulaC34H55NO10
Molecular Weight637.81 g/mol
Exact Mass637.38
IUPAC Name[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2S,6S)-2-ethenyl-6-methyl-4-oxopiperidin-1-yl]oxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESC=C[C@@H]1CC(=O)C[C@H](C)N1[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/C34H55NO10/c1-15-20-17-21(36)16-19(2)35(20)26-25(45-30(40)34(12,13)14)24(44-29(39)33(9,10)11)23(43-28(38)32(6,7)8)22(42-26)18-41-27(37)31(3,4)5/h15,19-20,22-26H,1,16-18H2,2-14H3/t19-,20+,22+,23-,24-,25+,26+/m0/s1
InChIKeyHTLRLANGFXGGDT-GFYPELCNSA-N
XLogP4.78
TPSA134.74 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.81
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2S,6S)-2-ethenyl-6-methyl-4-oxopiperidin-1-yl]oxan-2-yl]methyl 2,2-dimethylpropanoate with MolForge

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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,6S)-2-ethenyl-6-methyl-4-oxopiperidin-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,6S)-2-ethenyl-6-methyl-4-oxopiperidin-1-yl]oxan-2-yl]methyl 2,2-dimethylpropanoate (CID 11342671) is [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2S,6S)-2-ethenyl-6-methyl-4-oxopiperidin-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,6S)-2-ethenyl-6-methyl-4-oxopiperidin-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,6S)-2-ethenyl-6-methyl-4-oxopiperidin-1-yl]oxan-2-yl]methyl 2,2-dimethylpropanoate is C=C[C@@H]1CC(=O)C[C@H](C)N1[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)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2S,6S)-2-ethenyl-6-methyl-4-oxopiperidin-1-yl]oxan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is HTLRLANGFXGGDT-GFYPELCNSA-N. The full InChI is InChI=1S/C34H55NO10/c1-15-20-17-21(36)16-19(2)35(20)26-25(45-30(40)34(12,13)14)24(44-29(39)33(9,10)11)23(43-28(38)32(6,7)8)22(42-26)18-41-27(37)31(3,4)5/h15,19-20,22-26H,1,16-18H2,2-14H3/t19-,20+,22+,23-,24-,25+,26+/m0/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2S,6S)-2-ethenyl-6-methyl-4-oxopiperidin-1-yl]oxan-2-yl]methyl 2,2-dimethylpropanoate?
[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2S,6S)-2-ethenyl-6-methyl-4-oxopiperidin-1-yl]oxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 637.81 g/mol, XLogP of 4.78, 7 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,6S)-2-ethenyl-6-methyl-4-oxopiperidin-1-yl]oxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 11342671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).