[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,3S)-3-ethenyloxiran-2-yl]-5-methylhexan-2-yl] (3S)-3-methylhex-5-enoate

C40H62O5Si2 — CID 44556791

IUPAC[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,3S)-3-ethenyloxiran-2-yl]-5-methylhexan-2-yl] (3S)-3-methylhex-5-enoate
SMILESC=CC[C@H](C)CC(=O)O[C@@H](C[C@@H]1O[C@H]1C=C)[C@H](C[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C40H62O5Si2/c1-13-21-30(3)27-38(41)44-36(28-35-34(14-2)43-35)37(45-46(11,12)39(5,6)7)26-31(4)29-42-47(40(8,9)10,32-22-17-15-18-23-32)33-24-19-16-20-25-33/h13-20,22-25,30-31,34-37H,1-2,21,26-29H2,3-12H3/t30-,31+,34-,35-,36-,37-/m0/s1
InChIKeyWORZWHWSGRNTDU-KSZJPVAXSA-N
MW679.10 g/mol
LogP8.84
Rot. Bonds18

About [(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,3S)-3-ethenyloxiran-2-yl]-5-methylhexan-2-yl] (3S)-3-methylhex-5-enoate

[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,3S)-3-ethenyloxiran-2-yl]-5-methylhexan-2-yl] (3S)-3-methylhex-5-enoate (PubChem CID 44556791) has the molecular formula C40H62O5Si2 and a molecular weight of 679.10 g/mol. Its IUPAC name is [(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,3S)-3-ethenyloxiran-2-yl]-5-methylhexan-2-yl] (3S)-3-methylhex-5-enoate.

Molecular Properties

Compound Name[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,3S)-3-ethenyloxiran-2-yl]-5-methylhexan-2-yl] (3S)-3-methylhex-5-enoate
PubChem CID44556791
Molecular FormulaC40H62O5Si2
Molecular Weight679.10 g/mol
Exact Mass678.41
IUPAC Name[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,3S)-3-ethenyloxiran-2-yl]-5-methylhexan-2-yl] (3S)-3-methylhex-5-enoate
SMILESC=CC[C@H](C)CC(=O)O[C@@H](C[C@@H]1O[C@H]1C=C)[C@H](C[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C40H62O5Si2/c1-13-21-30(3)27-38(41)44-36(28-35-34(14-2)43-35)37(45-46(11,12)39(5,6)7)26-31(4)29-42-47(40(8,9)10,32-22-17-15-18-23-32)33-24-19-16-20-25-33/h13-20,22-25,30-31,34-37H,1-2,21,26-29H2,3-12H3/t30-,31+,34-,35-,36-,37-/m0/s1
InChIKeyWORZWHWSGRNTDU-KSZJPVAXSA-N
XLogP8.84
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.10
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,3S)-3-ethenyloxiran-2-yl]-5-methylhexan-2-yl] (3S)-3-methylhex-5-enoate 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 [(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,3S)-3-ethenyloxiran-2-yl]-5-methylhexan-2-yl] (3S)-3-methylhex-5-enoate?
The IUPAC name of [(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,3S)-3-ethenyloxiran-2-yl]-5-methylhexan-2-yl] (3S)-3-methylhex-5-enoate (CID 44556791) is [(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,3S)-3-ethenyloxiran-2-yl]-5-methylhexan-2-yl] (3S)-3-methylhex-5-enoate.
What is the SMILES notation for [(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,3S)-3-ethenyloxiran-2-yl]-5-methylhexan-2-yl] (3S)-3-methylhex-5-enoate?
The canonical SMILES for [(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,3S)-3-ethenyloxiran-2-yl]-5-methylhexan-2-yl] (3S)-3-methylhex-5-enoate is C=CC[C@H](C)CC(=O)O[C@@H](C[C@@H]1O[C@H]1C=C)[C@H](C[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,3S)-3-ethenyloxiran-2-yl]-5-methylhexan-2-yl] (3S)-3-methylhex-5-enoate?
The InChIKey is WORZWHWSGRNTDU-KSZJPVAXSA-N. The full InChI is InChI=1S/C40H62O5Si2/c1-13-21-30(3)27-38(41)44-36(28-35-34(14-2)43-35)37(45-46(11,12)39(5,6)7)26-31(4)29-42-47(40(8,9)10,32-22-17-15-18-23-32)33-24-19-16-20-25-33/h13-20,22-25,30-31,34-37H,1-2,21,26-29H2,3-12H3/t30-,31+,34-,35-,36-,37-/m0/s1.
What are the key properties of [(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,3S)-3-ethenyloxiran-2-yl]-5-methylhexan-2-yl] (3S)-3-methylhex-5-enoate?
[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,3S)-3-ethenyloxiran-2-yl]-5-methylhexan-2-yl] (3S)-3-methylhex-5-enoate has a molecular weight of 679.10 g/mol, XLogP of 8.84, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,3S)-3-ethenyloxiran-2-yl]-5-methylhexan-2-yl] (3S)-3-methylhex-5-enoate is sourced from PubChem (CID 44556791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).