dimethyl 5,8,8-trimethyl-2-tri(propan-2-yl)silyloxytricyclo[4.3.2.02,5]undeca-3,10-diene-3,11-dicarboxylate

C27H44O5Si — CID 85425951

IUPACdimethyl 5,8,8-trimethyl-2-tri(propan-2-yl)silyloxytricyclo[4.3.2.02,5]undeca-3,10-diene-3,11-dicarboxylate
SMILESCOC(=O)C1=CC2CC(C)(C)CC1C1(C)C=C(C(=O)OC)C21O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C27H44O5Si/c1-16(2)33(17(3)4,18(5)6)32-27-19-12-20(23(28)30-10)21(14-25(7,8)13-19)26(27,9)15-22(27)24(29)31-11/h12,15-19,21H,13-14H2,1-11H3
InChIKeyCNLUXKRVPBOZID-UHFFFAOYSA-N
MW476.73 g/mol
LogP6.20
Rot. Bonds7

About dimethyl 5,8,8-trimethyl-2-tri(propan-2-yl)silyloxytricyclo[4.3.2.02,5]undeca-3,10-diene-3,11-dicarboxylate

dimethyl 5,8,8-trimethyl-2-tri(propan-2-yl)silyloxytricyclo[4.3.2.02,5]undeca-3,10-diene-3,11-dicarboxylate (PubChem CID 85425951) has the molecular formula C27H44O5Si and a molecular weight of 476.73 g/mol. Its IUPAC name is dimethyl 5,8,8-trimethyl-2-tri(propan-2-yl)silyloxytricyclo[4.3.2.02,5]undeca-3,10-diene-3,11-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5,8,8-trimethyl-2-tri(propan-2-yl)silyloxytricyclo[4.3.2.02,5]undeca-3,10-diene-3,11-dicarboxylate
PubChem CID85425951
Molecular FormulaC27H44O5Si
Molecular Weight476.73 g/mol
Exact Mass476.30
IUPAC Namedimethyl 5,8,8-trimethyl-2-tri(propan-2-yl)silyloxytricyclo[4.3.2.02,5]undeca-3,10-diene-3,11-dicarboxylate
SMILESCOC(=O)C1=CC2CC(C)(C)CC1C1(C)C=C(C(=O)OC)C21O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C27H44O5Si/c1-16(2)33(17(3)4,18(5)6)32-27-19-12-20(23(28)30-10)21(14-25(7,8)13-19)26(27,9)15-22(27)24(29)31-11/h12,15-19,21H,13-14H2,1-11H3
InChIKeyCNLUXKRVPBOZID-UHFFFAOYSA-N
XLogP6.20
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.73
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 dimethyl 5,8,8-trimethyl-2-tri(propan-2-yl)silyloxytricyclo[4.3.2.02,5]undeca-3,10-diene-3,11-dicarboxylate?
The IUPAC name of dimethyl 5,8,8-trimethyl-2-tri(propan-2-yl)silyloxytricyclo[4.3.2.02,5]undeca-3,10-diene-3,11-dicarboxylate (CID 85425951) is dimethyl 5,8,8-trimethyl-2-tri(propan-2-yl)silyloxytricyclo[4.3.2.02,5]undeca-3,10-diene-3,11-dicarboxylate.
What is the SMILES notation for dimethyl 5,8,8-trimethyl-2-tri(propan-2-yl)silyloxytricyclo[4.3.2.02,5]undeca-3,10-diene-3,11-dicarboxylate?
The canonical SMILES for dimethyl 5,8,8-trimethyl-2-tri(propan-2-yl)silyloxytricyclo[4.3.2.02,5]undeca-3,10-diene-3,11-dicarboxylate is COC(=O)C1=CC2CC(C)(C)CC1C1(C)C=C(C(=O)OC)C21O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of dimethyl 5,8,8-trimethyl-2-tri(propan-2-yl)silyloxytricyclo[4.3.2.02,5]undeca-3,10-diene-3,11-dicarboxylate?
The InChIKey is CNLUXKRVPBOZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O5Si/c1-16(2)33(17(3)4,18(5)6)32-27-19-12-20(23(28)30-10)21(14-25(7,8)13-19)26(27,9)15-22(27)24(29)31-11/h12,15-19,21H,13-14H2,1-11H3.
What are the key properties of dimethyl 5,8,8-trimethyl-2-tri(propan-2-yl)silyloxytricyclo[4.3.2.02,5]undeca-3,10-diene-3,11-dicarboxylate?
dimethyl 5,8,8-trimethyl-2-tri(propan-2-yl)silyloxytricyclo[4.3.2.02,5]undeca-3,10-diene-3,11-dicarboxylate has a molecular weight of 476.73 g/mol, XLogP of 6.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5,8,8-trimethyl-2-tri(propan-2-yl)silyloxytricyclo[4.3.2.02,5]undeca-3,10-diene-3,11-dicarboxylate is sourced from PubChem (CID 85425951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).