(3R)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2S,6R)-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]butanoic acid

C40H66O5Si3 — CID 24885276

IUPAC(3R)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2S,6R)-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]butanoic acid
SMILESC=C(C[C@@H](C[C@H]1CCC[C@@H](C[C@H](CC(=O)O)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1)O[Si](CC)(CC)CC)C[Si](C)(C)C
InChIInChI=1S/C40H66O5Si3/c1-11-47(12-2,13-3)44-35(27-32(4)31-46(8,9)10)28-33-21-20-22-34(43-33)29-36(30-39(41)42)45-48(40(5,6)7,37-23-16-14-17-24-37)38-25-18-15-19-26-38/h14-19,23-26,33-36H,4,11-13,20-22,27-31H2,1-3,5-10H3,(H,41,42)/t33-,34+,35+,36-/m1/s1
InChIKeyCPNJUNDMKHVWHL-FRMAJCGESA-N
MW711.22 g/mol
LogP9.80
Rot. Bonds19

About (3R)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2S,6R)-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]butanoic acid

(3R)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2S,6R)-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]butanoic acid (PubChem CID 24885276) has the molecular formula C40H66O5Si3 and a molecular weight of 711.22 g/mol. Its IUPAC name is (3R)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2S,6R)-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]butanoic acid.

Molecular Properties

Compound Name(3R)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2S,6R)-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]butanoic acid
PubChem CID24885276
Molecular FormulaC40H66O5Si3
Molecular Weight711.22 g/mol
Exact Mass710.42
IUPAC Name(3R)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2S,6R)-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]butanoic acid
SMILESC=C(C[C@@H](C[C@H]1CCC[C@@H](C[C@H](CC(=O)O)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1)O[Si](CC)(CC)CC)C[Si](C)(C)C
InChIInChI=1S/C40H66O5Si3/c1-11-47(12-2,13-3)44-35(27-32(4)31-46(8,9)10)28-33-21-20-22-34(43-33)29-36(30-39(41)42)45-48(40(5,6)7,37-23-16-14-17-24-37)38-25-18-15-19-26-38/h14-19,23-26,33-36H,4,11-13,20-22,27-31H2,1-3,5-10H3,(H,41,42)/t33-,34+,35+,36-/m1/s1
InChIKeyCPNJUNDMKHVWHL-FRMAJCGESA-N
XLogP9.80
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.22
LogP ≤ 59.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2S,6R)-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]butanoic acid?
The IUPAC name of (3R)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2S,6R)-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]butanoic acid (CID 24885276) is (3R)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2S,6R)-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]butanoic acid.
What is the SMILES notation for (3R)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2S,6R)-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]butanoic acid?
The canonical SMILES for (3R)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2S,6R)-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]butanoic acid is C=C(C[C@@H](C[C@H]1CCC[C@@H](C[C@H](CC(=O)O)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1)O[Si](CC)(CC)CC)C[Si](C)(C)C.
What is the InChIKey of (3R)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2S,6R)-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]butanoic acid?
The InChIKey is CPNJUNDMKHVWHL-FRMAJCGESA-N. The full InChI is InChI=1S/C40H66O5Si3/c1-11-47(12-2,13-3)44-35(27-32(4)31-46(8,9)10)28-33-21-20-22-34(43-33)29-36(30-39(41)42)45-48(40(5,6)7,37-23-16-14-17-24-37)38-25-18-15-19-26-38/h14-19,23-26,33-36H,4,11-13,20-22,27-31H2,1-3,5-10H3,(H,41,42)/t33-,34+,35+,36-/m1/s1.
What are the key properties of (3R)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2S,6R)-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]butanoic acid?
(3R)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2S,6R)-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]butanoic acid has a molecular weight of 711.22 g/mol, XLogP of 9.80, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2S,6R)-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]butanoic acid is sourced from PubChem (CID 24885276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).