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

C13H21ClO5Si — CID 134855936

IUPAC(1S,2R,4S,5R)-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)O[C@@H]1C(=O)[C@H](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-/m1/s1
InChIKeyAPQMGKINSOTPKE-ZRPKBAQZSA-N
MW320.85 g/mol
LogP1.61
Rot. Bonds2

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

(1S,2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-chloro-1-hydroxy-6-oxabicyclo[3.2.1]octane-3,7-dione (PubChem CID 134855936) has the molecular formula C13H21ClO5Si and a molecular weight of 320.85 g/mol. Its IUPAC name is (1S,2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-chloro-1-hydroxy-6-oxabicyclo[3.2.1]octane-3,7-dione.

Molecular Properties

Compound Name(1S,2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-chloro-1-hydroxy-6-oxabicyclo[3.2.1]octane-3,7-dione
PubChem CID134855936
Molecular FormulaC13H21ClO5Si
Molecular Weight320.85 g/mol
Exact Mass320.08
IUPAC Name(1S,2R,4S,5R)-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)O[C@@H]1C(=O)[C@H](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-/m1/s1
InChIKeyAPQMGKINSOTPKE-ZRPKBAQZSA-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,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-6-oxabicyclo[3.2.1]octan-7-one
CID 10046713
(1R,7S,8R)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-iodo-9-oxa-5-thiatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-one
CID 86660522
(1R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3,8-dioxabicyclo[3.2.1]octan-2-one
CID 23254737
(3R,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methylpyrrolidine-2,5-dione
CID 10981612
(3R,4S,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-one
CID 14103109
1,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4-dichloro-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 172628559
(1S,3S,4R,5S,7S,8R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dioxatricyclo[3.3.1.13,7]decane-1,3-diol
CID 139060551
(1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclopentane-1,2-diol
CID 53497048
(4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-(trichloromethyl)oxan-2-one
CID 15341503
(2R,3R,4S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(dimethoxymethyl)cyclopentan-1-one
CID 134886690
(1R,2R,7R,8aR)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-8,8-difluoro-8a-hydroxy-7-methyl-2,5,6,7-tetrahydro-1H-indolizin-3-one
CID 71505796
tert-butyl-[[(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3,4-dihydro-2H-pyrrol-4-yl]oxy]-dimethylsilane
CID 102470284

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-chloro-1-hydroxy-6-oxabicyclo[3.2.1]octane-3,7-dione?
The IUPAC name of (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) is (1S,2R,4S,5R)-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,2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-chloro-1-hydroxy-6-oxabicyclo[3.2.1]octane-3,7-dione?
The canonical SMILES for (1S,2R,4S,5R)-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)O[C@@H]1C(=O)[C@H](Cl)[C@]2(O)C[C@H]1OC2=O.
What is the InChIKey of (1S,2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-chloro-1-hydroxy-6-oxabicyclo[3.2.1]octane-3,7-dione?
The InChIKey is APQMGKINSOTPKE-ZRPKBAQZSA-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-/m1/s1.
What are the key properties of (1S,2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-chloro-1-hydroxy-6-oxabicyclo[3.2.1]octane-3,7-dione?
(1S,2R,4S,5R)-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,2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-chloro-1-hydroxy-6-oxabicyclo[3.2.1]octane-3,7-dione is sourced from PubChem (CID 134855936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).