(E,1R)-1-[(1R,3S,4R,5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxyethyl]-3-methoxy-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-1-yl]-3-methyl-4-trimethylsilylbut-3-en-1-ol

C31H64O5Si3 — CID 135021778

IUPAC(E,1R)-1-[(1R,3S,4R,5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxyethyl]-3-methoxy-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-1-yl]-3-methyl-4-trimethylsilylbut-3-en-1-ol
SMILESCC[Si](CC)(CC)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1[C@@H](OC)O[C@]2([C@H](O)C/C(C)=C/[Si](C)(C)C)[C@H]1CC2(C)C
InChIInChI=1S/C31H64O5Si3/c1-16-39(17-2,18-3)34-21-25(36-38(14,15)29(5,6)7)27-24-20-30(8,9)31(24,35-28(27)33-10)26(32)19-23(4)22-37(11,12)13/h22,24-28,32H,16-21H2,1-15H3/b23-22+/t24-,25+,26+,27+,28-,31-/m0/s1
InChIKeyMZWAXAHYYWLVOV-ZFMZMYEMSA-N
MW601.11 g/mol
LogP8.38
Rot. Bonds14

About (E,1R)-1-[(1R,3S,4R,5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxyethyl]-3-methoxy-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-1-yl]-3-methyl-4-trimethylsilylbut-3-en-1-ol

(E,1R)-1-[(1R,3S,4R,5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxyethyl]-3-methoxy-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-1-yl]-3-methyl-4-trimethylsilylbut-3-en-1-ol (PubChem CID 135021778) has the molecular formula C31H64O5Si3 and a molecular weight of 601.11 g/mol. Its IUPAC name is (E,1R)-1-[(1R,3S,4R,5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxyethyl]-3-methoxy-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-1-yl]-3-methyl-4-trimethylsilylbut-3-en-1-ol.

Molecular Properties

Compound Name(E,1R)-1-[(1R,3S,4R,5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxyethyl]-3-methoxy-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-1-yl]-3-methyl-4-trimethylsilylbut-3-en-1-ol
PubChem CID135021778
Molecular FormulaC31H64O5Si3
Molecular Weight601.11 g/mol
Exact Mass600.41
IUPAC Name(E,1R)-1-[(1R,3S,4R,5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxyethyl]-3-methoxy-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-1-yl]-3-methyl-4-trimethylsilylbut-3-en-1-ol
SMILESCC[Si](CC)(CC)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1[C@@H](OC)O[C@]2([C@H](O)C/C(C)=C/[Si](C)(C)C)[C@H]1CC2(C)C
InChIInChI=1S/C31H64O5Si3/c1-16-39(17-2,18-3)34-21-25(36-38(14,15)29(5,6)7)27-24-20-30(8,9)31(24,35-28(27)33-10)26(32)19-23(4)22-37(11,12)13/h22,24-28,32H,16-21H2,1-15H3/b23-22+/t24-,25+,26+,27+,28-,31-/m0/s1
InChIKeyMZWAXAHYYWLVOV-ZFMZMYEMSA-N
XLogP8.38
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.11
LogP ≤ 58.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E,1R)-1-[(1R,3S,4R,5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxyethyl]-3-methoxy-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-1-yl]-3-methyl-4-trimethylsilylbut-3-en-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,1R)-1-[(1R,3S,4R,5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxyethyl]-3-methoxy-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-1-yl]-3-methyl-4-trimethylsilylbut-3-en-1-ol?
The IUPAC name of (E,1R)-1-[(1R,3S,4R,5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxyethyl]-3-methoxy-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-1-yl]-3-methyl-4-trimethylsilylbut-3-en-1-ol (CID 135021778) is (E,1R)-1-[(1R,3S,4R,5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxyethyl]-3-methoxy-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-1-yl]-3-methyl-4-trimethylsilylbut-3-en-1-ol.
What is the SMILES notation for (E,1R)-1-[(1R,3S,4R,5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxyethyl]-3-methoxy-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-1-yl]-3-methyl-4-trimethylsilylbut-3-en-1-ol?
The canonical SMILES for (E,1R)-1-[(1R,3S,4R,5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxyethyl]-3-methoxy-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-1-yl]-3-methyl-4-trimethylsilylbut-3-en-1-ol is CC[Si](CC)(CC)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1[C@@H](OC)O[C@]2([C@H](O)C/C(C)=C/[Si](C)(C)C)[C@H]1CC2(C)C.
What is the InChIKey of (E,1R)-1-[(1R,3S,4R,5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxyethyl]-3-methoxy-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-1-yl]-3-methyl-4-trimethylsilylbut-3-en-1-ol?
The InChIKey is MZWAXAHYYWLVOV-ZFMZMYEMSA-N. The full InChI is InChI=1S/C31H64O5Si3/c1-16-39(17-2,18-3)34-21-25(36-38(14,15)29(5,6)7)27-24-20-30(8,9)31(24,35-28(27)33-10)26(32)19-23(4)22-37(11,12)13/h22,24-28,32H,16-21H2,1-15H3/b23-22+/t24-,25+,26+,27+,28-,31-/m0/s1.
What are the key properties of (E,1R)-1-[(1R,3S,4R,5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxyethyl]-3-methoxy-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-1-yl]-3-methyl-4-trimethylsilylbut-3-en-1-ol?
(E,1R)-1-[(1R,3S,4R,5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxyethyl]-3-methoxy-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-1-yl]-3-methyl-4-trimethylsilylbut-3-en-1-ol has a molecular weight of 601.11 g/mol, XLogP of 8.38, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1R)-1-[(1R,3S,4R,5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxyethyl]-3-methoxy-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-1-yl]-3-methyl-4-trimethylsilylbut-3-en-1-ol is sourced from PubChem (CID 135021778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).