dimethyl (3aR,4S,8aS)-8-methylidene-4-triethoxysilyl-6-trimethylsilyl-1,3,3a,4,7,8a-hexahydroazulene-2,2-dicarboxylate

C24H42O7Si2 — CID 102112822

IUPACdimethyl (3aR,4S,8aS)-8-methylidene-4-triethoxysilyl-6-trimethylsilyl-1,3,3a,4,7,8a-hexahydroazulene-2,2-dicarboxylate
SMILESC=C1CC([Si](C)(C)C)=C[C@@H]([Si](OCC)(OCC)OCC)[C@@H]2CC(C(=O)OC)(C(=O)OC)C[C@H]12
InChIInChI=1S/C24H42O7Si2/c1-10-29-33(30-11-2,31-12-3)21-14-18(32(7,8)9)13-17(4)19-15-24(16-20(19)21,22(25)27-5)23(26)28-6/h14,19-21H,4,10-13,15-16H2,1-3,5-9H3/t19-,20-,21-/m1/s1
InChIKeyMXFOXWVYMFSUDQ-NJDAHSKKSA-N
MW498.77 g/mol
LogP4.53
Rot. Bonds10

About dimethyl (3aR,4S,8aS)-8-methylidene-4-triethoxysilyl-6-trimethylsilyl-1,3,3a,4,7,8a-hexahydroazulene-2,2-dicarboxylate

dimethyl (3aR,4S,8aS)-8-methylidene-4-triethoxysilyl-6-trimethylsilyl-1,3,3a,4,7,8a-hexahydroazulene-2,2-dicarboxylate (PubChem CID 102112822) has the molecular formula C24H42O7Si2 and a molecular weight of 498.77 g/mol. Its IUPAC name is dimethyl (3aR,4S,8aS)-8-methylidene-4-triethoxysilyl-6-trimethylsilyl-1,3,3a,4,7,8a-hexahydroazulene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aR,4S,8aS)-8-methylidene-4-triethoxysilyl-6-trimethylsilyl-1,3,3a,4,7,8a-hexahydroazulene-2,2-dicarboxylate
PubChem CID102112822
Molecular FormulaC24H42O7Si2
Molecular Weight498.77 g/mol
Exact Mass498.25
IUPAC Namedimethyl (3aR,4S,8aS)-8-methylidene-4-triethoxysilyl-6-trimethylsilyl-1,3,3a,4,7,8a-hexahydroazulene-2,2-dicarboxylate
SMILESC=C1CC([Si](C)(C)C)=C[C@@H]([Si](OCC)(OCC)OCC)[C@@H]2CC(C(=O)OC)(C(=O)OC)C[C@H]12
InChIInChI=1S/C24H42O7Si2/c1-10-29-33(30-11-2,31-12-3)21-14-18(32(7,8)9)13-17(4)19-15-24(16-20(19)21,22(25)27-5)23(26)28-6/h14,19-21H,4,10-13,15-16H2,1-3,5-9H3/t19-,20-,21-/m1/s1
InChIKeyMXFOXWVYMFSUDQ-NJDAHSKKSA-N
XLogP4.53
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.77
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (3aR,4S,8aS)-8-methylidene-4-triethoxysilyl-6-trimethylsilyl-1,3,3a,4,7,8a-hexahydroazulene-2,2-dicarboxylate?
The IUPAC name of dimethyl (3aR,4S,8aS)-8-methylidene-4-triethoxysilyl-6-trimethylsilyl-1,3,3a,4,7,8a-hexahydroazulene-2,2-dicarboxylate (CID 102112822) is dimethyl (3aR,4S,8aS)-8-methylidene-4-triethoxysilyl-6-trimethylsilyl-1,3,3a,4,7,8a-hexahydroazulene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (3aR,4S,8aS)-8-methylidene-4-triethoxysilyl-6-trimethylsilyl-1,3,3a,4,7,8a-hexahydroazulene-2,2-dicarboxylate?
The canonical SMILES for dimethyl (3aR,4S,8aS)-8-methylidene-4-triethoxysilyl-6-trimethylsilyl-1,3,3a,4,7,8a-hexahydroazulene-2,2-dicarboxylate is C=C1CC([Si](C)(C)C)=C[C@@H]([Si](OCC)(OCC)OCC)[C@@H]2CC(C(=O)OC)(C(=O)OC)C[C@H]12.
What is the InChIKey of dimethyl (3aR,4S,8aS)-8-methylidene-4-triethoxysilyl-6-trimethylsilyl-1,3,3a,4,7,8a-hexahydroazulene-2,2-dicarboxylate?
The InChIKey is MXFOXWVYMFSUDQ-NJDAHSKKSA-N. The full InChI is InChI=1S/C24H42O7Si2/c1-10-29-33(30-11-2,31-12-3)21-14-18(32(7,8)9)13-17(4)19-15-24(16-20(19)21,22(25)27-5)23(26)28-6/h14,19-21H,4,10-13,15-16H2,1-3,5-9H3/t19-,20-,21-/m1/s1.
What are the key properties of dimethyl (3aR,4S,8aS)-8-methylidene-4-triethoxysilyl-6-trimethylsilyl-1,3,3a,4,7,8a-hexahydroazulene-2,2-dicarboxylate?
dimethyl (3aR,4S,8aS)-8-methylidene-4-triethoxysilyl-6-trimethylsilyl-1,3,3a,4,7,8a-hexahydroazulene-2,2-dicarboxylate has a molecular weight of 498.77 g/mol, XLogP of 4.53, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aR,4S,8aS)-8-methylidene-4-triethoxysilyl-6-trimethylsilyl-1,3,3a,4,7,8a-hexahydroazulene-2,2-dicarboxylate is sourced from PubChem (CID 102112822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).