(1R,4S,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-2-oxabicyclo[2.2.1]heptan-3-one

C19H38O4Si2 — CID 11222920

IUPAC(1R,4S,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-2-oxabicyclo[2.2.1]heptan-3-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1[C@@H]2C[C@@H](OC2=O)[C@@]1(C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H38O4Si2/c1-17(2,3)24(8,9)22-15-13-12-14(21-16(13)20)19(15,7)23-25(10,11)18(4,5)6/h13-15H,12H2,1-11H3/t13-,14+,15-,19+/m0/s1
InChIKeyVLHPOCXSVYPOKC-QCUYGVNKSA-N
MW386.68 g/mol
LogP5.10
Rot. Bonds4

About (1R,4S,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-2-oxabicyclo[2.2.1]heptan-3-one

(1R,4S,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-2-oxabicyclo[2.2.1]heptan-3-one (PubChem CID 11222920) has the molecular formula C19H38O4Si2 and a molecular weight of 386.68 g/mol. Its IUPAC name is (1R,4S,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-2-oxabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1R,4S,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-2-oxabicyclo[2.2.1]heptan-3-one
PubChem CID11222920
Molecular FormulaC19H38O4Si2
Molecular Weight386.68 g/mol
Exact Mass386.23
IUPAC Name(1R,4S,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-2-oxabicyclo[2.2.1]heptan-3-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1[C@@H]2C[C@@H](OC2=O)[C@@]1(C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H38O4Si2/c1-17(2,3)24(8,9)22-15-13-12-14(21-16(13)20)19(15,7)23-25(10,11)18(4,5)6/h13-15H,12H2,1-11H3/t13-,14+,15-,19+/m0/s1
InChIKeyVLHPOCXSVYPOKC-QCUYGVNKSA-N
XLogP5.10
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.68
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,4S,5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-oxabicyclo[2.2.1]heptan-3-one
CID 10981587
(5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1,7-dioxaspiro[4.4]nonan-8-one
CID 135023102
(1R,4S,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-oxabicyclo[2.2.1]heptan-3-one
CID 10970753
(1S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 71739025
(1S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 71739026
(3aR,5R,6R,6aS)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 10430266
(3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilyloxy-1,7-dioxaspiro[4.4]nonan-8-one
CID 10546484
(1R,4S,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-triethylsilyloxy-2-oxabicyclo[2.2.1]heptan-3-one
CID 10643056
(1R,4S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-oxabicyclo[2.2.1]heptan-3-one
CID 10777624
(1R,4S,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-oxabicyclo[2.2.1]heptan-3-one
CID 10858168
(1S,4R,5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-oxabicyclo[2.2.1]heptan-3-one
CID 10883225
(1S,4R,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-oxabicyclo[2.2.1]heptan-3-one
CID 11122275

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-2-oxabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1R,4S,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-2-oxabicyclo[2.2.1]heptan-3-one (CID 11222920) is (1R,4S,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-2-oxabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1R,4S,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-2-oxabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1R,4S,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-2-oxabicyclo[2.2.1]heptan-3-one is CC(C)(C)[Si](C)(C)O[C@H]1[C@@H]2C[C@@H](OC2=O)[C@@]1(C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1R,4S,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-2-oxabicyclo[2.2.1]heptan-3-one?
The InChIKey is VLHPOCXSVYPOKC-QCUYGVNKSA-N. The full InChI is InChI=1S/C19H38O4Si2/c1-17(2,3)24(8,9)22-15-13-12-14(21-16(13)20)19(15,7)23-25(10,11)18(4,5)6/h13-15H,12H2,1-11H3/t13-,14+,15-,19+/m0/s1.
What are the key properties of (1R,4S,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-2-oxabicyclo[2.2.1]heptan-3-one?
(1R,4S,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-2-oxabicyclo[2.2.1]heptan-3-one has a molecular weight of 386.68 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-2-oxabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 11222920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).