(1S,2S,6R,7R)-8,9-bis(trimethylsilyloxy)-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C16H26O5Si2 — CID 12528306

IUPAC(1S,2S,6R,7R)-8,9-bis(trimethylsilyloxy)-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESC[Si](C)(C)OC1=C(O[Si](C)(C)C)[C@@H]2CC[C@H]1[C@@H]1C(=O)OC(=O)[C@@H]12
InChIInChI=1S/C16H26O5Si2/c1-22(2,3)20-13-9-7-8-10(14(13)21-23(4,5)6)12-11(9)15(17)19-16(12)18/h9-12H,7-8H2,1-6H3/t9-,10+,11-,12+
InChIKeyAJOWRZKRUKWTHK-BKUVIOGVSA-N
MW354.55 g/mol
LogP3.26
Rot. Bonds4

About (1S,2S,6R,7R)-8,9-bis(trimethylsilyloxy)-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

(1S,2S,6R,7R)-8,9-bis(trimethylsilyloxy)-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 12528306) has the molecular formula C16H26O5Si2 and a molecular weight of 354.55 g/mol. Its IUPAC name is (1S,2S,6R,7R)-8,9-bis(trimethylsilyloxy)-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6R,7R)-8,9-bis(trimethylsilyloxy)-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID12528306
Molecular FormulaC16H26O5Si2
Molecular Weight354.55 g/mol
Exact Mass354.13
IUPAC Name(1S,2S,6R,7R)-8,9-bis(trimethylsilyloxy)-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESC[Si](C)(C)OC1=C(O[Si](C)(C)C)[C@@H]2CC[C@H]1[C@@H]1C(=O)OC(=O)[C@@H]12
InChIInChI=1S/C16H26O5Si2/c1-22(2,3)20-13-9-7-8-10(14(13)21-23(4,5)6)12-11(9)15(17)19-16(12)18/h9-12H,7-8H2,1-6H3/t9-,10+,11-,12+
InChIKeyAJOWRZKRUKWTHK-BKUVIOGVSA-N
XLogP3.26
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.55
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,7S)-10-propan-2-ylidene-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 87491240
4,10-dioxatricyclo[6.3.2.02,6]tridecane-3,5,9,11-tetrone
CID 147748464
bis(4-oxatricyclo[5.2.1.02,6]decane-3,5-dione);trimethyl(trimethylsilyloxy)silane
CID 159492818
(1R,2S,6R,8R)-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone
CID 98051691
11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione
CID 12651755
(1R,3R,6R,8R,9R,13R)-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione
CID 98557799
(1R,2R,6R,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5,8-trione
CID 98116525
(1R,4R,8S,11S)-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadecane-5,7,12,14-tetrone
CID 139050845
4,7-dimethyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
CID 549393
(1S,5S)-3-oxabicyclo[3.2.1]octane-2,4-dione
CID 98047957
12-oxapentacyclo[7.5.1.13,7.02,8.010,14]hexadec-2(8)-ene-11,13-dione
CID 117070396
(1S,2R,6R,7S)-10-cyclohexylidene-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98507182

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7R)-8,9-bis(trimethylsilyloxy)-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of (1S,2S,6R,7R)-8,9-bis(trimethylsilyloxy)-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 12528306) is (1S,2S,6R,7R)-8,9-bis(trimethylsilyloxy)-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2S,6R,7R)-8,9-bis(trimethylsilyloxy)-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for (1S,2S,6R,7R)-8,9-bis(trimethylsilyloxy)-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is C[Si](C)(C)OC1=C(O[Si](C)(C)C)[C@@H]2CC[C@H]1[C@@H]1C(=O)OC(=O)[C@@H]12.
What is the InChIKey of (1S,2S,6R,7R)-8,9-bis(trimethylsilyloxy)-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is AJOWRZKRUKWTHK-BKUVIOGVSA-N. The full InChI is InChI=1S/C16H26O5Si2/c1-22(2,3)20-13-9-7-8-10(14(13)21-23(4,5)6)12-11(9)15(17)19-16(12)18/h9-12H,7-8H2,1-6H3/t9-,10+,11-,12+.
What are the key properties of (1S,2S,6R,7R)-8,9-bis(trimethylsilyloxy)-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
(1S,2S,6R,7R)-8,9-bis(trimethylsilyloxy)-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 354.55 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7R)-8,9-bis(trimethylsilyloxy)-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 12528306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).