(1S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-chloro-1-hydroxy-6-oxabicyclo[3.2.1]octane-3,7-dione

C13H21ClO5Si — CID 134975356

IUPAC(1S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-chloro-1-hydroxy-6-oxabicyclo[3.2.1]octane-3,7-dione
SMILESCC(C)(C)[Si](C)(C)OC1C(=O)C(Cl)[C@]2(O)C[C@@H]1OC2=O
InChIInChI=1S/C13H21ClO5Si/c1-12(2,3)20(4,5)19-9-7-6-13(17,11(16)18-7)10(14)8(9)15/h7,9-10,17H,6H2,1-5H3/t7-,9?,10?,13+/m0/s1
InChIKeyAPQMGKINSOTPKE-YJHLOQPRSA-N
MW320.85 g/mol
LogP1.61
Rot. Bonds2

About (1S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-chloro-1-hydroxy-6-oxabicyclo[3.2.1]octane-3,7-dione

(1S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-chloro-1-hydroxy-6-oxabicyclo[3.2.1]octane-3,7-dione (PubChem CID 134975356) has the molecular formula C13H21ClO5Si and a molecular weight of 320.85 g/mol. Its IUPAC name is (1S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-chloro-1-hydroxy-6-oxabicyclo[3.2.1]octane-3,7-dione.

Molecular Properties

Compound Name(1S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-chloro-1-hydroxy-6-oxabicyclo[3.2.1]octane-3,7-dione
PubChem CID134975356
Molecular FormulaC13H21ClO5Si
Molecular Weight320.85 g/mol
Exact Mass320.08
IUPAC Name(1S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-chloro-1-hydroxy-6-oxabicyclo[3.2.1]octane-3,7-dione
SMILESCC(C)(C)[Si](C)(C)OC1C(=O)C(Cl)[C@]2(O)C[C@@H]1OC2=O
InChIInChI=1S/C13H21ClO5Si/c1-12(2,3)20(4,5)19-9-7-6-13(17,11(16)18-7)10(14)8(9)15/h7,9-10,17H,6H2,1-5H3/t7-,9?,10?,13+/m0/s1
InChIKeyAPQMGKINSOTPKE-YJHLOQPRSA-N
XLogP1.61
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.85
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-6-oxabicyclo[3.2.1]octane-3,7-dione
CID 10541218
(1S,2S,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-chloro-1,3-dihydroxy-6-oxabicyclo[3.2.1]octan-7-one
CID 134830548
(1S,2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-chloro-1-hydroxy-6-oxabicyclo[3.2.1]octane-3,7-dione
CID 134855936
4-[Tert-butyl(dimethyl)silyl]oxy-2-chloro-1,3-dihydroxy-6-oxabicyclo[3.2.1]octan-7-one
CID 134975357

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-chloro-1-hydroxy-6-oxabicyclo[3.2.1]octane-3,7-dione?
The IUPAC name of (1S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-chloro-1-hydroxy-6-oxabicyclo[3.2.1]octane-3,7-dione (CID 134975356) is (1S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-chloro-1-hydroxy-6-oxabicyclo[3.2.1]octane-3,7-dione.
What is the SMILES notation for (1S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-chloro-1-hydroxy-6-oxabicyclo[3.2.1]octane-3,7-dione?
The canonical SMILES for (1S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-chloro-1-hydroxy-6-oxabicyclo[3.2.1]octane-3,7-dione is CC(C)(C)[Si](C)(C)OC1C(=O)C(Cl)[C@]2(O)C[C@@H]1OC2=O.
What is the InChIKey of (1S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-chloro-1-hydroxy-6-oxabicyclo[3.2.1]octane-3,7-dione?
The InChIKey is APQMGKINSOTPKE-YJHLOQPRSA-N. The full InChI is InChI=1S/C13H21ClO5Si/c1-12(2,3)20(4,5)19-9-7-6-13(17,11(16)18-7)10(14)8(9)15/h7,9-10,17H,6H2,1-5H3/t7-,9?,10?,13+/m0/s1.
What are the key properties of (1S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-chloro-1-hydroxy-6-oxabicyclo[3.2.1]octane-3,7-dione?
(1S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-chloro-1-hydroxy-6-oxabicyclo[3.2.1]octane-3,7-dione has a molecular weight of 320.85 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-chloro-1-hydroxy-6-oxabicyclo[3.2.1]octane-3,7-dione is sourced from PubChem (CID 134975356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).