(1S,2S,3R,4S,5R,6R)-1-ethyl-3,4-bis(trimethylsilylmethyl)-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one

C19H34O2Si2 — CID 102112116

IUPAC(1S,2S,3R,4S,5R,6R)-1-ethyl-3,4-bis(trimethylsilylmethyl)-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one
SMILESCC[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)[C@H]2[C@@H](C[Si](C)(C)C)[C@H]1C[Si](C)(C)C
InChIInChI=1S/C19H34O2Si2/c1-8-19-10-9-15(21-19)16-13(11-22(2,3)4)14(12-23(5,6)7)17(19)18(16)20/h9-10,13-17H,8,11-12H2,1-7H3/t13-,14+,15-,16-,17-,19+/m1/s1
InChIKeyDTCWGGQOBTVDAW-QCQTWIRCSA-N
MW350.65 g/mol
LogP4.83
Rot. Bonds5

About (1S,2S,3R,4S,5R,6R)-1-ethyl-3,4-bis(trimethylsilylmethyl)-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one

(1S,2S,3R,4S,5R,6R)-1-ethyl-3,4-bis(trimethylsilylmethyl)-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one (PubChem CID 102112116) has the molecular formula C19H34O2Si2 and a molecular weight of 350.65 g/mol. Its IUPAC name is (1S,2S,3R,4S,5R,6R)-1-ethyl-3,4-bis(trimethylsilylmethyl)-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one.

Molecular Properties

Compound Name(1S,2S,3R,4S,5R,6R)-1-ethyl-3,4-bis(trimethylsilylmethyl)-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one
PubChem CID102112116
Molecular FormulaC19H34O2Si2
Molecular Weight350.65 g/mol
Exact Mass350.21
IUPAC Name(1S,2S,3R,4S,5R,6R)-1-ethyl-3,4-bis(trimethylsilylmethyl)-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one
SMILESCC[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)[C@H]2[C@@H](C[Si](C)(C)C)[C@H]1C[Si](C)(C)C
InChIInChI=1S/C19H34O2Si2/c1-8-19-10-9-15(21-19)16-13(11-22(2,3)4)14(12-23(5,6)7)17(19)18(16)20/h9-10,13-17H,8,11-12H2,1-7H3/t13-,14+,15-,16-,17-,19+/m1/s1
InChIKeyDTCWGGQOBTVDAW-QCQTWIRCSA-N
XLogP4.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.65
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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CID 102112118
(1R,2R,3S,4R,5S,6S)-1-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3,4-bis(trimethylsilylmethyl)-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one
CID 102112119
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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4S,5R,6R)-1-ethyl-3,4-bis(trimethylsilylmethyl)-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one?
The IUPAC name of (1S,2S,3R,4S,5R,6R)-1-ethyl-3,4-bis(trimethylsilylmethyl)-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one (CID 102112116) is (1S,2S,3R,4S,5R,6R)-1-ethyl-3,4-bis(trimethylsilylmethyl)-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one.
What is the SMILES notation for (1S,2S,3R,4S,5R,6R)-1-ethyl-3,4-bis(trimethylsilylmethyl)-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one?
The canonical SMILES for (1S,2S,3R,4S,5R,6R)-1-ethyl-3,4-bis(trimethylsilylmethyl)-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one is CC[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)[C@H]2[C@@H](C[Si](C)(C)C)[C@H]1C[Si](C)(C)C.
What is the InChIKey of (1S,2S,3R,4S,5R,6R)-1-ethyl-3,4-bis(trimethylsilylmethyl)-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one?
The InChIKey is DTCWGGQOBTVDAW-QCQTWIRCSA-N. The full InChI is InChI=1S/C19H34O2Si2/c1-8-19-10-9-15(21-19)16-13(11-22(2,3)4)14(12-23(5,6)7)17(19)18(16)20/h9-10,13-17H,8,11-12H2,1-7H3/t13-,14+,15-,16-,17-,19+/m1/s1.
What are the key properties of (1S,2S,3R,4S,5R,6R)-1-ethyl-3,4-bis(trimethylsilylmethyl)-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one?
(1S,2S,3R,4S,5R,6R)-1-ethyl-3,4-bis(trimethylsilylmethyl)-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one has a molecular weight of 350.65 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4S,5R,6R)-1-ethyl-3,4-bis(trimethylsilylmethyl)-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one is sourced from PubChem (CID 102112116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).