dimethyl (1S,2R,7R,8S)-1-trimethylsilyloxytricyclo[6.2.2.02,7]dodeca-4,9,11-triene-9,10-dicarboxylate

C19H26O5Si — CID 134889405

IUPACdimethyl (1S,2R,7R,8S)-1-trimethylsilyloxytricyclo[6.2.2.02,7]dodeca-4,9,11-triene-9,10-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@]2(O[Si](C)(C)C)C=C[C@H]1[C@H]1CC=CC[C@H]12
InChIInChI=1S/C19H26O5Si/c1-22-17(20)15-13-10-11-19(24-25(3,4)5,16(15)18(21)23-2)14-9-7-6-8-12(13)14/h6-7,10-14H,8-9H2,1-5H3/t12-,13+,14-,19+/m1/s1
InChIKeyBHXWBDSWZXIERT-QJNYJZHLSA-N
MW362.50 g/mol
LogP3.00
Rot. Bonds4

About dimethyl (1S,2R,7R,8S)-1-trimethylsilyloxytricyclo[6.2.2.02,7]dodeca-4,9,11-triene-9,10-dicarboxylate

dimethyl (1S,2R,7R,8S)-1-trimethylsilyloxytricyclo[6.2.2.02,7]dodeca-4,9,11-triene-9,10-dicarboxylate (PubChem CID 134889405) has the molecular formula C19H26O5Si and a molecular weight of 362.50 g/mol. Its IUPAC name is dimethyl (1S,2R,7R,8S)-1-trimethylsilyloxytricyclo[6.2.2.02,7]dodeca-4,9,11-triene-9,10-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2R,7R,8S)-1-trimethylsilyloxytricyclo[6.2.2.02,7]dodeca-4,9,11-triene-9,10-dicarboxylate
PubChem CID134889405
Molecular FormulaC19H26O5Si
Molecular Weight362.50 g/mol
Exact Mass362.15
IUPAC Namedimethyl (1S,2R,7R,8S)-1-trimethylsilyloxytricyclo[6.2.2.02,7]dodeca-4,9,11-triene-9,10-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@]2(O[Si](C)(C)C)C=C[C@H]1[C@H]1CC=CC[C@H]12
InChIInChI=1S/C19H26O5Si/c1-22-17(20)15-13-10-11-19(24-25(3,4)5,16(15)18(21)23-2)14-9-7-6-8-12(13)14/h6-7,10-14H,8-9H2,1-5H3/t12-,13+,14-,19+/m1/s1
InChIKeyBHXWBDSWZXIERT-QJNYJZHLSA-N
XLogP3.00
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (1S,2S,7R,8R)-tricyclo[6.2.2.02,7]dodeca-4,9,11-triene-9,10-dicarboxylate
CID 134889511
methyl (2R,5Z,9S,10R,11R)-2-[tert-butyl(dimethyl)silyl]oxy-11-methoxybicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyne-10-carboxylate
CID 134901236
methyl (2R,5Z,10R,11R)-2-[tert-butyl(dimethyl)silyl]oxy-11-methoxybicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyne-10-carboxylate
CID 134976161
Dimethyl 1-methoxy-5-trimethylsilyloxybicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate
CID 163267760
Methyl 2-(2-methyl-5-prop-1-en-2-yl-1-trimethylsilyloxycyclohex-2-en-1-yl)propanoate
CID 101202530
dimethyl (1S,2R,7R,8S)-1-hydroxytricyclo[6.2.2.02,7]dodeca-4,9,11-triene-9,10-dicarboxylate
CID 134889510

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2R,7R,8S)-1-trimethylsilyloxytricyclo[6.2.2.02,7]dodeca-4,9,11-triene-9,10-dicarboxylate?
The IUPAC name of dimethyl (1S,2R,7R,8S)-1-trimethylsilyloxytricyclo[6.2.2.02,7]dodeca-4,9,11-triene-9,10-dicarboxylate (CID 134889405) is dimethyl (1S,2R,7R,8S)-1-trimethylsilyloxytricyclo[6.2.2.02,7]dodeca-4,9,11-triene-9,10-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2R,7R,8S)-1-trimethylsilyloxytricyclo[6.2.2.02,7]dodeca-4,9,11-triene-9,10-dicarboxylate?
The canonical SMILES for dimethyl (1S,2R,7R,8S)-1-trimethylsilyloxytricyclo[6.2.2.02,7]dodeca-4,9,11-triene-9,10-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@]2(O[Si](C)(C)C)C=C[C@H]1[C@H]1CC=CC[C@H]12.
What is the InChIKey of dimethyl (1S,2R,7R,8S)-1-trimethylsilyloxytricyclo[6.2.2.02,7]dodeca-4,9,11-triene-9,10-dicarboxylate?
The InChIKey is BHXWBDSWZXIERT-QJNYJZHLSA-N. The full InChI is InChI=1S/C19H26O5Si/c1-22-17(20)15-13-10-11-19(24-25(3,4)5,16(15)18(21)23-2)14-9-7-6-8-12(13)14/h6-7,10-14H,8-9H2,1-5H3/t12-,13+,14-,19+/m1/s1.
What are the key properties of dimethyl (1S,2R,7R,8S)-1-trimethylsilyloxytricyclo[6.2.2.02,7]dodeca-4,9,11-triene-9,10-dicarboxylate?
dimethyl (1S,2R,7R,8S)-1-trimethylsilyloxytricyclo[6.2.2.02,7]dodeca-4,9,11-triene-9,10-dicarboxylate has a molecular weight of 362.50 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2R,7R,8S)-1-trimethylsilyloxytricyclo[6.2.2.02,7]dodeca-4,9,11-triene-9,10-dicarboxylate is sourced from PubChem (CID 134889405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).