(3R)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2S,6S)-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]butanoic acid

C42H70O5Si3 — CID 57327161

IUPAC(3R)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2S,6S)-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]butanoic acid
SMILESC=C(C[C@@H](C[C@@H]1O[C@H](C[C@H](CC(=O)O)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CCC1(C)C)O[Si](CC)(CC)CC)C[Si](C)(C)C
InChIInChI=1S/C42H70O5Si3/c1-13-49(14-2,15-3)46-35(28-33(4)32-48(10,11)12)30-39-42(8,9)27-26-34(45-39)29-36(31-40(43)44)47-50(41(5,6)7,37-22-18-16-19-23-37)38-24-20-17-21-25-38/h16-25,34-36,39H,4,13-15,26-32H2,1-3,5-12H3,(H,43,44)/t34-,35-,36+,39-/m0/s1
InChIKeyLRJDHYLADJZOID-UIHJCZHTSA-N
MW739.28 g/mol
LogP10.44
Rot. Bonds19

About (3R)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2S,6S)-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]butanoic acid

(3R)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2S,6S)-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]butanoic acid (PubChem CID 57327161) has the molecular formula C42H70O5Si3 and a molecular weight of 739.28 g/mol. Its IUPAC name is (3R)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2S,6S)-5,5-dimethyl-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,6S)-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]butanoic acid
PubChem CID57327161
Molecular FormulaC42H70O5Si3
Molecular Weight739.28 g/mol
Exact Mass738.45
IUPAC Name(3R)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2S,6S)-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]butanoic acid
SMILESC=C(C[C@@H](C[C@@H]1O[C@H](C[C@H](CC(=O)O)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CCC1(C)C)O[Si](CC)(CC)CC)C[Si](C)(C)C
InChIInChI=1S/C42H70O5Si3/c1-13-49(14-2,15-3)46-35(28-33(4)32-48(10,11)12)30-39-42(8,9)27-26-34(45-39)29-36(31-40(43)44)47-50(41(5,6)7,37-22-18-16-19-23-37)38-24-20-17-21-25-38/h16-25,34-36,39H,4,13-15,26-32H2,1-3,5-12H3,(H,43,44)/t34-,35-,36+,39-/m0/s1
InChIKeyLRJDHYLADJZOID-UIHJCZHTSA-N
XLogP10.44
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.28
LogP ≤ 510.44
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,6S)-5,5-dimethyl-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,6S)-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]butanoic acid (CID 57327161) is (3R)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2S,6S)-5,5-dimethyl-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,6S)-5,5-dimethyl-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,6S)-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]butanoic acid is C=C(C[C@@H](C[C@@H]1O[C@H](C[C@H](CC(=O)O)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CCC1(C)C)O[Si](CC)(CC)CC)C[Si](C)(C)C.
What is the InChIKey of (3R)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2S,6S)-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]butanoic acid?
The InChIKey is LRJDHYLADJZOID-UIHJCZHTSA-N. The full InChI is InChI=1S/C42H70O5Si3/c1-13-49(14-2,15-3)46-35(28-33(4)32-48(10,11)12)30-39-42(8,9)27-26-34(45-39)29-36(31-40(43)44)47-50(41(5,6)7,37-22-18-16-19-23-37)38-24-20-17-21-25-38/h16-25,34-36,39H,4,13-15,26-32H2,1-3,5-12H3,(H,43,44)/t34-,35-,36+,39-/m0/s1.
What are the key properties of (3R)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2S,6S)-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]butanoic acid?
(3R)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2S,6S)-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]butanoic acid has a molecular weight of 739.28 g/mol, XLogP of 10.44, 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,6S)-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]butanoic acid is sourced from PubChem (CID 57327161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).