dimethyl (1S,2S,5R,6S,7S,10S,13R)-2,13-bis(trimethylsilyl)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene-3,4-dicarboxylate

C22H34O5Si2 — CID 125035629

IUPACdimethyl (1S,2S,5R,6S,7S,10S,13R)-2,13-bis(trimethylsilyl)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@]2([Si](C)(C)C)[C@H]([Si](C)(C)C)[C@H]1[C@]13O[C@@]12[C@H]1CC[C@H]3C1
InChIInChI=1S/C22H34O5Si2/c1-25-18(23)14-15-17(28(3,4)5)21(29(6,7)8,16(14)19(24)26-2)22-13-10-9-12(11-13)20(15,22)27-22/h12-13,15,17H,9-11H2,1-8H3/t12-,13-,15-,17+,20-,21+,22-/m0/s1
InChIKeyQRYGICJJZANYBC-GCCZKICBSA-N
MW434.68 g/mol
LogP4.00
Rot. Bonds4

About dimethyl (1S,2S,5R,6S,7S,10S,13R)-2,13-bis(trimethylsilyl)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene-3,4-dicarboxylate

dimethyl (1S,2S,5R,6S,7S,10S,13R)-2,13-bis(trimethylsilyl)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene-3,4-dicarboxylate (PubChem CID 125035629) has the molecular formula C22H34O5Si2 and a molecular weight of 434.68 g/mol. Its IUPAC name is dimethyl (1S,2S,5R,6S,7S,10S,13R)-2,13-bis(trimethylsilyl)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2S,5R,6S,7S,10S,13R)-2,13-bis(trimethylsilyl)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene-3,4-dicarboxylate
PubChem CID125035629
Molecular FormulaC22H34O5Si2
Molecular Weight434.68 g/mol
Exact Mass434.19
IUPAC Namedimethyl (1S,2S,5R,6S,7S,10S,13R)-2,13-bis(trimethylsilyl)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@]2([Si](C)(C)C)[C@H]([Si](C)(C)C)[C@H]1[C@]13O[C@@]12[C@H]1CC[C@H]3C1
InChIInChI=1S/C22H34O5Si2/c1-25-18(23)14-15-17(28(3,4)5)21(29(6,7)8,16(14)19(24)26-2)22-13-10-9-12(11-13)20(15,22)27-22/h12-13,15,17H,9-11H2,1-8H3/t12-,13-,15-,17+,20-,21+,22-/m0/s1
InChIKeyQRYGICJJZANYBC-GCCZKICBSA-N
XLogP4.00
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.68
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dimethyl (1S,2S,5R,6S,7S,10S,13R)-2,13-bis(trimethylsilyl)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene-3,4-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2S,5R,6S,7S,10S,13R)-2,13-bis(trimethylsilyl)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene-3,4-dicarboxylate?
The IUPAC name of dimethyl (1S,2S,5R,6S,7S,10S,13R)-2,13-bis(trimethylsilyl)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene-3,4-dicarboxylate (CID 125035629) is dimethyl (1S,2S,5R,6S,7S,10S,13R)-2,13-bis(trimethylsilyl)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene-3,4-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2S,5R,6S,7S,10S,13R)-2,13-bis(trimethylsilyl)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene-3,4-dicarboxylate?
The canonical SMILES for dimethyl (1S,2S,5R,6S,7S,10S,13R)-2,13-bis(trimethylsilyl)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene-3,4-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@@]2([Si](C)(C)C)[C@H]([Si](C)(C)C)[C@H]1[C@]13O[C@@]12[C@H]1CC[C@H]3C1.
What is the InChIKey of dimethyl (1S,2S,5R,6S,7S,10S,13R)-2,13-bis(trimethylsilyl)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene-3,4-dicarboxylate?
The InChIKey is QRYGICJJZANYBC-GCCZKICBSA-N. The full InChI is InChI=1S/C22H34O5Si2/c1-25-18(23)14-15-17(28(3,4)5)21(29(6,7)8,16(14)19(24)26-2)22-13-10-9-12(11-13)20(15,22)27-22/h12-13,15,17H,9-11H2,1-8H3/t12-,13-,15-,17+,20-,21+,22-/m0/s1.
What are the key properties of dimethyl (1S,2S,5R,6S,7S,10S,13R)-2,13-bis(trimethylsilyl)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene-3,4-dicarboxylate?
dimethyl (1S,2S,5R,6S,7S,10S,13R)-2,13-bis(trimethylsilyl)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene-3,4-dicarboxylate has a molecular weight of 434.68 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2S,5R,6S,7S,10S,13R)-2,13-bis(trimethylsilyl)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene-3,4-dicarboxylate is sourced from PubChem (CID 125035629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).