(1R,4R,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[2.2.1]heptan-2-one

C18H36O4Si2 — CID 14331785

IUPAC(1R,4R,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[2.2.1]heptan-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2CC(=O)[C@@H]1O2
InChIInChI=1S/C18H36O4Si2/c1-17(2,3)23(7,8)21-15-13-11-12(19)14(20-13)16(15)22-24(9,10)18(4,5)6/h13-16H,11H2,1-10H3/t13-,14+,15-,16+/m1/s1
InChIKeyKYMJNBKLDROJQG-QXSJWSMHSA-N
MW372.65 g/mol
LogP4.51
Rot. Bonds4

About (1R,4R,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[2.2.1]heptan-2-one

(1R,4R,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[2.2.1]heptan-2-one (PubChem CID 14331785) has the molecular formula C18H36O4Si2 and a molecular weight of 372.65 g/mol. Its IUPAC name is (1R,4R,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1R,4R,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[2.2.1]heptan-2-one
PubChem CID14331785
Molecular FormulaC18H36O4Si2
Molecular Weight372.65 g/mol
Exact Mass372.22
IUPAC Name(1R,4R,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[2.2.1]heptan-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2CC(=O)[C@@H]1O2
InChIInChI=1S/C18H36O4Si2/c1-17(2,3)23(7,8)21-15-13-11-12(19)14(20-13)16(15)22-24(9,10)18(4,5)6/h13-16H,11H2,1-10H3/t13-,14+,15-,16+/m1/s1
InChIKeyKYMJNBKLDROJQG-QXSJWSMHSA-N
XLogP4.51
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.65
LogP ≤ 54.51
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

(1S,2R,6R,11R)-12-[tert-butyl(dimethyl)silyl]oxy-3,5,8,10,13-pentaoxatetracyclo[7.3.1.02,7.06,11]tridecan-4-one
CID 11404746
3-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclobutan-1-one
CID 14034886
(1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptan-2-one
CID 11333985
(1R,5S,6E,10R)-3-[tert-butyl(dimethyl)silyl]oxy-8-methylidene-5-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-one
CID 154720810
(5S,6S,6aR)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 10643655
(2R,3R,4S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(dimethoxymethyl)cyclopentan-1-one
CID 134886690
4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxycyclopent-2-en-1-one
CID 14070870
[(1R,4S,7R)-2-(benzenesulfonyl)-8-oxabicyclo[5.1.0]oct-2-en-4-yl]oxy-tert-butyl-dimethylsilane
CID 11280457
(4S)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-3-one
CID 68797298
(2S,3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxycyclohexan-1-one
CID 11288440
(4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-one
CID 11100395
(5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 58570828

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1R,4R,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[2.2.1]heptan-2-one (CID 14331785) is (1R,4R,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1R,4R,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1R,4R,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[2.2.1]heptan-2-one is CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2CC(=O)[C@@H]1O2.
What is the InChIKey of (1R,4R,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[2.2.1]heptan-2-one?
The InChIKey is KYMJNBKLDROJQG-QXSJWSMHSA-N. The full InChI is InChI=1S/C18H36O4Si2/c1-17(2,3)23(7,8)21-15-13-11-12(19)14(20-13)16(15)22-24(9,10)18(4,5)6/h13-16H,11H2,1-10H3/t13-,14+,15-,16+/m1/s1.
What are the key properties of (1R,4R,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[2.2.1]heptan-2-one?
(1R,4R,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[2.2.1]heptan-2-one has a molecular weight of 372.65 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 14331785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).