(2R)-2-[[(4S,5S)-4-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]hex-4-enoic acid

C39H59NO6Si — CID 67626350

IUPAC(2R)-2-[[(4S,5S)-4-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]hex-4-enoic acid
SMILESCC=CC[C@H](C[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC(C)(C)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)O
InChIInChI=1S/C39H59NO6Si/c1-12-13-20-29(34(41)42)27-33-32(40(39(10,11)45-33)35(43)46-36(2,3)4)28-38(8,9)25-26-44-47(37(5,6)7,30-21-16-14-17-22-30)31-23-18-15-19-24-31/h12-19,21-24,29,32-33H,20,25-28H2,1-11H3,(H,41,42)/t29-,32+,33+/m1/s1
InChIKeyYEBAUBNFBSLXAE-CDSZWMAJSA-N
MW665.99 g/mol
LogP8.17
Rot. Bonds13

About (2R)-2-[[(4S,5S)-4-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]hex-4-enoic acid

(2R)-2-[[(4S,5S)-4-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]hex-4-enoic acid (PubChem CID 67626350) has the molecular formula C39H59NO6Si and a molecular weight of 665.99 g/mol. Its IUPAC name is (2R)-2-[[(4S,5S)-4-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]hex-4-enoic acid.

Molecular Properties

Compound Name(2R)-2-[[(4S,5S)-4-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]hex-4-enoic acid
PubChem CID67626350
Molecular FormulaC39H59NO6Si
Molecular Weight665.99 g/mol
Exact Mass665.41
IUPAC Name(2R)-2-[[(4S,5S)-4-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]hex-4-enoic acid
SMILESCC=CC[C@H](C[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC(C)(C)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)O
InChIInChI=1S/C39H59NO6Si/c1-12-13-20-29(34(41)42)27-33-32(40(39(10,11)45-33)35(43)46-36(2,3)4)28-38(8,9)25-26-44-47(37(5,6)7,30-21-16-14-17-22-30)31-23-18-15-19-24-31/h12-19,21-24,29,32-33H,20,25-28H2,1-11H3,(H,41,42)/t29-,32+,33+/m1/s1
InChIKeyYEBAUBNFBSLXAE-CDSZWMAJSA-N
XLogP8.17
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.99
LogP ≤ 58.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-2-[[(4S,5S)-4-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]hex-4-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(4S,5S)-4-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]hex-4-enoic acid?
The IUPAC name of (2R)-2-[[(4S,5S)-4-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]hex-4-enoic acid (CID 67626350) is (2R)-2-[[(4S,5S)-4-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]hex-4-enoic acid.
What is the SMILES notation for (2R)-2-[[(4S,5S)-4-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]hex-4-enoic acid?
The canonical SMILES for (2R)-2-[[(4S,5S)-4-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]hex-4-enoic acid is CC=CC[C@H](C[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC(C)(C)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)O.
What is the InChIKey of (2R)-2-[[(4S,5S)-4-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]hex-4-enoic acid?
The InChIKey is YEBAUBNFBSLXAE-CDSZWMAJSA-N. The full InChI is InChI=1S/C39H59NO6Si/c1-12-13-20-29(34(41)42)27-33-32(40(39(10,11)45-33)35(43)46-36(2,3)4)28-38(8,9)25-26-44-47(37(5,6)7,30-21-16-14-17-22-30)31-23-18-15-19-24-31/h12-19,21-24,29,32-33H,20,25-28H2,1-11H3,(H,41,42)/t29-,32+,33+/m1/s1.
What are the key properties of (2R)-2-[[(4S,5S)-4-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]hex-4-enoic acid?
(2R)-2-[[(4S,5S)-4-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]hex-4-enoic acid has a molecular weight of 665.99 g/mol, XLogP of 8.17, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(4S,5S)-4-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]hex-4-enoic acid is sourced from PubChem (CID 67626350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).