(5R)-5-[(2R)-2-triethylsilyloxy-2-(triethylsilyloxymethyl)-4-tri(propan-2-yl)silylbut-3-ynyl]oxan-2-one

C31H62O4Si3 — CID 23727015

IUPAC(5R)-5-[(2R)-2-triethylsilyloxy-2-(triethylsilyloxymethyl)-4-tri(propan-2-yl)silylbut-3-ynyl]oxan-2-one
SMILESCC[Si](CC)(CC)OC[C@](C#C[Si](C(C)C)(C(C)C)C(C)C)(C[C@H]1CCC(=O)OC1)O[Si](CC)(CC)CC
InChIInChI=1S/C31H62O4Si3/c1-13-36(14-2,15-3)34-25-31(35-37(16-4,17-5)18-6,23-29-19-20-30(32)33-24-29)21-22-38(26(7)8,27(9)10)28(11)12/h26-29H,13-20,23-25H2,1-12H3/t29-,31+/m1/s1
InChIKeyIFGQFWXLBCFLAE-VEEOACQBSA-N
MW583.09 g/mol
LogP9.33
Rot. Bonds16

About (5R)-5-[(2R)-2-triethylsilyloxy-2-(triethylsilyloxymethyl)-4-tri(propan-2-yl)silylbut-3-ynyl]oxan-2-one

(5R)-5-[(2R)-2-triethylsilyloxy-2-(triethylsilyloxymethyl)-4-tri(propan-2-yl)silylbut-3-ynyl]oxan-2-one (PubChem CID 23727015) has the molecular formula C31H62O4Si3 and a molecular weight of 583.09 g/mol. Its IUPAC name is (5R)-5-[(2R)-2-triethylsilyloxy-2-(triethylsilyloxymethyl)-4-tri(propan-2-yl)silylbut-3-ynyl]oxan-2-one.

Molecular Properties

Compound Name(5R)-5-[(2R)-2-triethylsilyloxy-2-(triethylsilyloxymethyl)-4-tri(propan-2-yl)silylbut-3-ynyl]oxan-2-one
PubChem CID23727015
Molecular FormulaC31H62O4Si3
Molecular Weight583.09 g/mol
Exact Mass582.40
IUPAC Name(5R)-5-[(2R)-2-triethylsilyloxy-2-(triethylsilyloxymethyl)-4-tri(propan-2-yl)silylbut-3-ynyl]oxan-2-one
SMILESCC[Si](CC)(CC)OC[C@](C#C[Si](C(C)C)(C(C)C)C(C)C)(C[C@H]1CCC(=O)OC1)O[Si](CC)(CC)CC
InChIInChI=1S/C31H62O4Si3/c1-13-36(14-2,15-3)34-25-31(35-37(16-4,17-5)18-6,23-29-19-20-30(32)33-24-29)21-22-38(26(7)8,27(9)10)28(11)12/h26-29H,13-20,23-25H2,1-12H3/t29-,31+/m1/s1
InChIKeyIFGQFWXLBCFLAE-VEEOACQBSA-N
XLogP9.33
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.09
LogP ≤ 59.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (3R)-4-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-3-methylbutanoate
CID 101383532
methyl (3S)-4-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-3-methylbutanoate
CID 101383533
methyl (4R,6S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(triethylsilyloxymethyl)-6-trimethylsilyloxyoctanoate
CID 134872147
ditert-butyl (2S,4S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylpentanedioate
CID 90369567
(4R,6R)-6-[(2R)-but-3-yn-2-yl]-4-[2-tri(propan-2-yl)silyloxyethyl]oxan-2-one
CID 101152834

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(2R)-2-triethylsilyloxy-2-(triethylsilyloxymethyl)-4-tri(propan-2-yl)silylbut-3-ynyl]oxan-2-one?
The IUPAC name of (5R)-5-[(2R)-2-triethylsilyloxy-2-(triethylsilyloxymethyl)-4-tri(propan-2-yl)silylbut-3-ynyl]oxan-2-one (CID 23727015) is (5R)-5-[(2R)-2-triethylsilyloxy-2-(triethylsilyloxymethyl)-4-tri(propan-2-yl)silylbut-3-ynyl]oxan-2-one.
What is the SMILES notation for (5R)-5-[(2R)-2-triethylsilyloxy-2-(triethylsilyloxymethyl)-4-tri(propan-2-yl)silylbut-3-ynyl]oxan-2-one?
The canonical SMILES for (5R)-5-[(2R)-2-triethylsilyloxy-2-(triethylsilyloxymethyl)-4-tri(propan-2-yl)silylbut-3-ynyl]oxan-2-one is CC[Si](CC)(CC)OC[C@](C#C[Si](C(C)C)(C(C)C)C(C)C)(C[C@H]1CCC(=O)OC1)O[Si](CC)(CC)CC.
What is the InChIKey of (5R)-5-[(2R)-2-triethylsilyloxy-2-(triethylsilyloxymethyl)-4-tri(propan-2-yl)silylbut-3-ynyl]oxan-2-one?
The InChIKey is IFGQFWXLBCFLAE-VEEOACQBSA-N. The full InChI is InChI=1S/C31H62O4Si3/c1-13-36(14-2,15-3)34-25-31(35-37(16-4,17-5)18-6,23-29-19-20-30(32)33-24-29)21-22-38(26(7)8,27(9)10)28(11)12/h26-29H,13-20,23-25H2,1-12H3/t29-,31+/m1/s1.
What are the key properties of (5R)-5-[(2R)-2-triethylsilyloxy-2-(triethylsilyloxymethyl)-4-tri(propan-2-yl)silylbut-3-ynyl]oxan-2-one?
(5R)-5-[(2R)-2-triethylsilyloxy-2-(triethylsilyloxymethyl)-4-tri(propan-2-yl)silylbut-3-ynyl]oxan-2-one has a molecular weight of 583.09 g/mol, XLogP of 9.33, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(2R)-2-triethylsilyloxy-2-(triethylsilyloxymethyl)-4-tri(propan-2-yl)silylbut-3-ynyl]oxan-2-one is sourced from PubChem (CID 23727015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).