(1S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-ol

C17H30O4Si — CID 101349702

IUPAC(1S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-ol
SMILESCC(C)(O)/C=C/C1=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[C@H]2C1O
InChIInChI=1S/C17H30O4Si/c1-16(2,3)22(6,7)21-12-10-11(8-9-17(4,5)19)13(18)15-14(12)20-15/h8-10,12-15,18-19H,1-7H3/b9-8+/t12-,13?,14+,15-/m0/s1
InChIKeySLQWXJFZWGNYQW-YVAABNGYSA-N
MW326.51 g/mol
LogP2.77
Rot. Bonds4

About (1S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-ol

(1S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-ol (PubChem CID 101349702) has the molecular formula C17H30O4Si and a molecular weight of 326.51 g/mol. Its IUPAC name is (1S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-ol.

Molecular Properties

Compound Name(1S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-ol
PubChem CID101349702
Molecular FormulaC17H30O4Si
Molecular Weight326.51 g/mol
Exact Mass326.19
IUPAC Name(1S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-ol
SMILESCC(C)(O)/C=C/C1=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[C@H]2C1O
InChIInChI=1S/C17H30O4Si/c1-16(2,3)22(6,7)21-12-10-11(8-9-17(4,5)19)13(18)15-14(12)20-15/h8-10,12-15,18-19H,1-7H3/b9-8+/t12-,13?,14+,15-/m0/s1
InChIKeySLQWXJFZWGNYQW-YVAABNGYSA-N
XLogP2.77
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.51
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-ol?
The IUPAC name of (1S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-ol (CID 101349702) is (1S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-ol.
What is the SMILES notation for (1S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-ol?
The canonical SMILES for (1S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-ol is CC(C)(O)/C=C/C1=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[C@H]2C1O.
What is the InChIKey of (1S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-ol?
The InChIKey is SLQWXJFZWGNYQW-YVAABNGYSA-N. The full InChI is InChI=1S/C17H30O4Si/c1-16(2,3)22(6,7)21-12-10-11(8-9-17(4,5)19)13(18)15-14(12)20-15/h8-10,12-15,18-19H,1-7H3/b9-8+/t12-,13?,14+,15-/m0/s1.
What are the key properties of (1S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-ol?
(1S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-ol has a molecular weight of 326.51 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-ol is sourced from PubChem (CID 101349702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).