(1R,5R,6S,8S)-6-[tert-butyl(dimethyl)silyl]oxy-8-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-oxabicyclo[3.2.1]octan-3-one

C27H52O4Si2 — CID 134917771

IUPAC(1R,5R,6S,8S)-6-[tert-butyl(dimethyl)silyl]oxy-8-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-oxabicyclo[3.2.1]octan-3-one
SMILESCCCCCC(/C=C/[C@H]1[C@H]2CC(=O)O[C@@H]1C[C@@H]2O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H52O4Si2/c1-12-13-14-15-20(30-32(8,9)26(2,3)4)16-17-21-22-18-25(28)29-23(21)19-24(22)31-33(10,11)27(5,6)7/h16-17,20-24H,12-15,18-19H2,1-11H3/b17-16+/t20?,21-,22+,23+,24-/m0/s1
InChIKeyDSRCJNBGEXCWQH-WZCBFQMKSA-N
MW496.88 g/mol
LogP7.86
Rot. Bonds10

About (1R,5R,6S,8S)-6-[tert-butyl(dimethyl)silyl]oxy-8-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-oxabicyclo[3.2.1]octan-3-one

(1R,5R,6S,8S)-6-[tert-butyl(dimethyl)silyl]oxy-8-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-oxabicyclo[3.2.1]octan-3-one (PubChem CID 134917771) has the molecular formula C27H52O4Si2 and a molecular weight of 496.88 g/mol. Its IUPAC name is (1R,5R,6S,8S)-6-[tert-butyl(dimethyl)silyl]oxy-8-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-oxabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name(1R,5R,6S,8S)-6-[tert-butyl(dimethyl)silyl]oxy-8-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-oxabicyclo[3.2.1]octan-3-one
PubChem CID134917771
Molecular FormulaC27H52O4Si2
Molecular Weight496.88 g/mol
Exact Mass496.34
IUPAC Name(1R,5R,6S,8S)-6-[tert-butyl(dimethyl)silyl]oxy-8-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-oxabicyclo[3.2.1]octan-3-one
SMILESCCCCCC(/C=C/[C@H]1[C@H]2CC(=O)O[C@@H]1C[C@@H]2O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H52O4Si2/c1-12-13-14-15-20(30-32(8,9)26(2,3)4)16-17-21-22-18-25(28)29-23(21)19-24(22)31-33(10,11)27(5,6)7/h16-17,20-24H,12-15,18-19H2,1-11H3/b17-16+/t20?,21-,22+,23+,24-/m0/s1
InChIKeyDSRCJNBGEXCWQH-WZCBFQMKSA-N
XLogP7.86
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.88
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (1R,5R,6S,8S)-6-[tert-butyl(dimethyl)silyl]oxy-8-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-oxabicyclo[3.2.1]octan-3-one?
The IUPAC name of (1R,5R,6S,8S)-6-[tert-butyl(dimethyl)silyl]oxy-8-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-oxabicyclo[3.2.1]octan-3-one (CID 134917771) is (1R,5R,6S,8S)-6-[tert-butyl(dimethyl)silyl]oxy-8-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-oxabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for (1R,5R,6S,8S)-6-[tert-butyl(dimethyl)silyl]oxy-8-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-oxabicyclo[3.2.1]octan-3-one?
The canonical SMILES for (1R,5R,6S,8S)-6-[tert-butyl(dimethyl)silyl]oxy-8-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-oxabicyclo[3.2.1]octan-3-one is CCCCCC(/C=C/[C@H]1[C@H]2CC(=O)O[C@@H]1C[C@@H]2O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1R,5R,6S,8S)-6-[tert-butyl(dimethyl)silyl]oxy-8-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-oxabicyclo[3.2.1]octan-3-one?
The InChIKey is DSRCJNBGEXCWQH-WZCBFQMKSA-N. The full InChI is InChI=1S/C27H52O4Si2/c1-12-13-14-15-20(30-32(8,9)26(2,3)4)16-17-21-22-18-25(28)29-23(21)19-24(22)31-33(10,11)27(5,6)7/h16-17,20-24H,12-15,18-19H2,1-11H3/b17-16+/t20?,21-,22+,23+,24-/m0/s1.
What are the key properties of (1R,5R,6S,8S)-6-[tert-butyl(dimethyl)silyl]oxy-8-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-oxabicyclo[3.2.1]octan-3-one?
(1R,5R,6S,8S)-6-[tert-butyl(dimethyl)silyl]oxy-8-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-oxabicyclo[3.2.1]octan-3-one has a molecular weight of 496.88 g/mol, XLogP of 7.86, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6S,8S)-6-[tert-butyl(dimethyl)silyl]oxy-8-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-oxabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 134917771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).