(1S,2R,3S,4S,7R)-5,7-bis(trimethylsilyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid

C15H26O4Si2 — CID 139060479

IUPAC(1S,2R,3S,4S,7R)-5,7-bis(trimethylsilyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
SMILESC[Si](C)(C)C1=C[C@@H]2[C@H](C(=O)O)[C@H](C(=O)O)[C@H]1[C@@H]2[Si](C)(C)C
InChIInChI=1S/C15H26O4Si2/c1-20(2,3)9-7-8-10(14(16)17)12(15(18)19)11(9)13(8)21(4,5)6/h7-8,10-13H,1-6H3,(H,16,17)(H,18,19)/t8-,10+,11+,12+,13-/m1/s1
InChIKeyCNTYMVOHLWFWNK-ZLZRZKQWSA-N
MW326.54 g/mol
LogP3.16
Rot. Bonds4

About (1S,2R,3S,4S,7R)-5,7-bis(trimethylsilyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid

(1S,2R,3S,4S,7R)-5,7-bis(trimethylsilyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid (PubChem CID 139060479) has the molecular formula C15H26O4Si2 and a molecular weight of 326.54 g/mol. Its IUPAC name is (1S,2R,3S,4S,7R)-5,7-bis(trimethylsilyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S,4S,7R)-5,7-bis(trimethylsilyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
PubChem CID139060479
Molecular FormulaC15H26O4Si2
Molecular Weight326.54 g/mol
Exact Mass326.14
IUPAC Name(1S,2R,3S,4S,7R)-5,7-bis(trimethylsilyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
SMILESC[Si](C)(C)C1=C[C@@H]2[C@H](C(=O)O)[C@H](C(=O)O)[C@H]1[C@@H]2[Si](C)(C)C
InChIInChI=1S/C15H26O4Si2/c1-20(2,3)9-7-8-10(14(16)17)12(15(18)19)11(9)13(8)21(4,5)6/h7-8,10-13H,1-6H3,(H,16,17)(H,18,19)/t8-,10+,11+,12+,13-/m1/s1
InChIKeyCNTYMVOHLWFWNK-ZLZRZKQWSA-N
XLogP3.16
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.54
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4S,7R)-5,7-bis(trimethylsilyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid?
The IUPAC name of (1S,2R,3S,4S,7R)-5,7-bis(trimethylsilyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid (CID 139060479) is (1S,2R,3S,4S,7R)-5,7-bis(trimethylsilyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid.
What is the SMILES notation for (1S,2R,3S,4S,7R)-5,7-bis(trimethylsilyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid?
The canonical SMILES for (1S,2R,3S,4S,7R)-5,7-bis(trimethylsilyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid is C[Si](C)(C)C1=C[C@@H]2[C@H](C(=O)O)[C@H](C(=O)O)[C@H]1[C@@H]2[Si](C)(C)C.
What is the InChIKey of (1S,2R,3S,4S,7R)-5,7-bis(trimethylsilyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid?
The InChIKey is CNTYMVOHLWFWNK-ZLZRZKQWSA-N. The full InChI is InChI=1S/C15H26O4Si2/c1-20(2,3)9-7-8-10(14(16)17)12(15(18)19)11(9)13(8)21(4,5)6/h7-8,10-13H,1-6H3,(H,16,17)(H,18,19)/t8-,10+,11+,12+,13-/m1/s1.
What are the key properties of (1S,2R,3S,4S,7R)-5,7-bis(trimethylsilyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid?
(1S,2R,3S,4S,7R)-5,7-bis(trimethylsilyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid has a molecular weight of 326.54 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4S,7R)-5,7-bis(trimethylsilyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid is sourced from PubChem (CID 139060479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).