(1S,5S,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one

C13H22O4Si — CID 11129388

IUPAC(1S,5S,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H]2C=CC(=O)[C@H]1O2
InChIInChI=1S/C13H22O4Si/c1-13(2,3)18(4,5)15-8-10-12-9(14)6-7-11(16-10)17-12/h6-7,10-12H,8H2,1-5H3/t10-,11+,12-/m1/s1
InChIKeyKRHCZODVISPCDL-GRYCIOLGSA-N
MW270.40 g/mol
LogP2.26
Rot. Bonds3

About (1S,5S,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one

(1S,5S,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one (PubChem CID 11129388) has the molecular formula C13H22O4Si and a molecular weight of 270.40 g/mol. Its IUPAC name is (1S,5S,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name(1S,5S,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one
PubChem CID11129388
Molecular FormulaC13H22O4Si
Molecular Weight270.40 g/mol
Exact Mass270.13
IUPAC Name(1S,5S,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H]2C=CC(=O)[C@H]1O2
InChIInChI=1S/C13H22O4Si/c1-13(2,3)18(4,5)15-8-10-12-9(14)6-7-11(16-10)17-12/h6-7,10-12H,8H2,1-5H3/t10-,11+,12-/m1/s1
InChIKeyKRHCZODVISPCDL-GRYCIOLGSA-N
XLogP2.26
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 52.26
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

(2S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-isopentyloxy-2H-pyran-5-one
CID 53304832
(3aR,7S,7aR)-3a-[(Z)-8,8-dimethoxyoct-1-enyl]-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-4-one
CID 140808402
tert-butyl [(2S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-2H-pyran-2-yl] carbonate
CID 11439780
(3aR,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 14679840
ethyl (E)-3-[(4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 101472099
(4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-4-(methoxymethoxy)cyclohex-2-en-1-one
CID 101576209
[(1S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-4-oxocyclohex-2-en-1-yl] acetate
CID 102288158
[(6R)-5-oxo-6-[2-tri(propan-2-yl)silyloxyethyl]-2H-pyran-2-yl] acetate
CID 134844717
(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 10913556
(3aR,7aR)-3a-[(Z)-5,5-dimethoxypent-1-enyl]-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-4-one
CID 140808406
(3aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 10447431
(2S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-prop-2-ynoxy-2H-pyran-5-one
CID 10685382

Frequently Asked Questions

What is the IUPAC name of (1S,5S,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of (1S,5S,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one (CID 11129388) is (1S,5S,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for (1S,5S,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for (1S,5S,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one is CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H]2C=CC(=O)[C@H]1O2.
What is the InChIKey of (1S,5S,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is KRHCZODVISPCDL-GRYCIOLGSA-N. The full InChI is InChI=1S/C13H22O4Si/c1-13(2,3)18(4,5)15-8-10-12-9(14)6-7-11(16-10)17-12/h6-7,10-12H,8H2,1-5H3/t10-,11+,12-/m1/s1.
What are the key properties of (1S,5S,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one?
(1S,5S,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 270.40 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 11129388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).