(4R)-4-[(4S,5S,6R)-6-[(3S,4E,7S,9S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,7,9-tetramethylundeca-4,10-dienyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-1-trimethylsilylpent-1-yn-3-one

C37H68O4Si2 — CID 46197728

IUPAC(4R)-4-[(4S,5S,6R)-6-[(3S,4E,7S,9S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,7,9-tetramethylundeca-4,10-dienyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-1-trimethylsilylpent-1-yn-3-one
SMILESC=C(CO[Si](C)(C)C(C)(C)C)[C@@H](C)C[C@H](C)C/C(C)=C/[C@@H](C)CC[C@H]1OC(C)(C)O[C@H]([C@@H](C)C(=O)C#C[Si](C)(C)C)[C@H]1C
InChIInChI=1S/C37H68O4Si2/c1-26(22-27(2)23-28(3)24-29(4)30(5)25-39-43(16,17)36(8,9)10)18-19-34-32(7)35(41-37(11,12)40-34)31(6)33(38)20-21-42(13,14)15/h22,26,28-29,31-32,34-35H,5,18-19,23-25H2,1-4,6-17H3/b27-22+/t26-,28+,29-,31-,32-,34+,35+/m0/s1
InChIKeyFKBYWYFBZWHHTD-MNPPSWGRSA-N
MW633.12 g/mol
LogP10.22
Rot. Bonds14

About (4R)-4-[(4S,5S,6R)-6-[(3S,4E,7S,9S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,7,9-tetramethylundeca-4,10-dienyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-1-trimethylsilylpent-1-yn-3-one

(4R)-4-[(4S,5S,6R)-6-[(3S,4E,7S,9S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,7,9-tetramethylundeca-4,10-dienyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-1-trimethylsilylpent-1-yn-3-one (PubChem CID 46197728) has the molecular formula C37H68O4Si2 and a molecular weight of 633.12 g/mol. Its IUPAC name is (4R)-4-[(4S,5S,6R)-6-[(3S,4E,7S,9S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,7,9-tetramethylundeca-4,10-dienyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-1-trimethylsilylpent-1-yn-3-one.

Molecular Properties

Compound Name(4R)-4-[(4S,5S,6R)-6-[(3S,4E,7S,9S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,7,9-tetramethylundeca-4,10-dienyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-1-trimethylsilylpent-1-yn-3-one
PubChem CID46197728
Molecular FormulaC37H68O4Si2
Molecular Weight633.12 g/mol
Exact Mass632.47
IUPAC Name(4R)-4-[(4S,5S,6R)-6-[(3S,4E,7S,9S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,7,9-tetramethylundeca-4,10-dienyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-1-trimethylsilylpent-1-yn-3-one
SMILESC=C(CO[Si](C)(C)C(C)(C)C)[C@@H](C)C[C@H](C)C/C(C)=C/[C@@H](C)CC[C@H]1OC(C)(C)O[C@H]([C@@H](C)C(=O)C#C[Si](C)(C)C)[C@H]1C
InChIInChI=1S/C37H68O4Si2/c1-26(22-27(2)23-28(3)24-29(4)30(5)25-39-43(16,17)36(8,9)10)18-19-34-32(7)35(41-37(11,12)40-34)31(6)33(38)20-21-42(13,14)15/h22,26,28-29,31-32,34-35H,5,18-19,23-25H2,1-4,6-17H3/b27-22+/t26-,28+,29-,31-,32-,34+,35+/m0/s1
InChIKeyFKBYWYFBZWHHTD-MNPPSWGRSA-N
XLogP10.22
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.12
LogP ≤ 510.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(4S,5S,6R)-6-[(3S,4E,7S,9S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,7,9-tetramethylundeca-4,10-dienyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-1-trimethylsilylpent-1-yn-3-one?
The IUPAC name of (4R)-4-[(4S,5S,6R)-6-[(3S,4E,7S,9S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,7,9-tetramethylundeca-4,10-dienyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-1-trimethylsilylpent-1-yn-3-one (CID 46197728) is (4R)-4-[(4S,5S,6R)-6-[(3S,4E,7S,9S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,7,9-tetramethylundeca-4,10-dienyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-1-trimethylsilylpent-1-yn-3-one.
What is the SMILES notation for (4R)-4-[(4S,5S,6R)-6-[(3S,4E,7S,9S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,7,9-tetramethylundeca-4,10-dienyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-1-trimethylsilylpent-1-yn-3-one?
The canonical SMILES for (4R)-4-[(4S,5S,6R)-6-[(3S,4E,7S,9S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,7,9-tetramethylundeca-4,10-dienyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-1-trimethylsilylpent-1-yn-3-one is C=C(CO[Si](C)(C)C(C)(C)C)[C@@H](C)C[C@H](C)C/C(C)=C/[C@@H](C)CC[C@H]1OC(C)(C)O[C@H]([C@@H](C)C(=O)C#C[Si](C)(C)C)[C@H]1C.
What is the InChIKey of (4R)-4-[(4S,5S,6R)-6-[(3S,4E,7S,9S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,7,9-tetramethylundeca-4,10-dienyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-1-trimethylsilylpent-1-yn-3-one?
The InChIKey is FKBYWYFBZWHHTD-MNPPSWGRSA-N. The full InChI is InChI=1S/C37H68O4Si2/c1-26(22-27(2)23-28(3)24-29(4)30(5)25-39-43(16,17)36(8,9)10)18-19-34-32(7)35(41-37(11,12)40-34)31(6)33(38)20-21-42(13,14)15/h22,26,28-29,31-32,34-35H,5,18-19,23-25H2,1-4,6-17H3/b27-22+/t26-,28+,29-,31-,32-,34+,35+/m0/s1.
What are the key properties of (4R)-4-[(4S,5S,6R)-6-[(3S,4E,7S,9S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,7,9-tetramethylundeca-4,10-dienyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-1-trimethylsilylpent-1-yn-3-one?
(4R)-4-[(4S,5S,6R)-6-[(3S,4E,7S,9S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,7,9-tetramethylundeca-4,10-dienyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-1-trimethylsilylpent-1-yn-3-one has a molecular weight of 633.12 g/mol, XLogP of 10.22, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(4S,5S,6R)-6-[(3S,4E,7S,9S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,7,9-tetramethylundeca-4,10-dienyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-1-trimethylsilylpent-1-yn-3-one is sourced from PubChem (CID 46197728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).