(1S,2R,3R,7S)-1-methyl-6-methylidene-2-(2-trimethylsilylethoxymethoxy)-4-oxatricyclo[8.3.1.03,7]tetradec-10-en-5-one

C21H34O4Si — CID 125035546

IUPAC(1S,2R,3R,7S)-1-methyl-6-methylidene-2-(2-trimethylsilylethoxymethoxy)-4-oxatricyclo[8.3.1.03,7]tetradec-10-en-5-one
SMILESC=C1C(=O)O[C@@H]2[C@H]1CCC1=CCC[C@@](C)(C1)[C@H]2OCOCC[Si](C)(C)C
InChIInChI=1S/C21H34O4Si/c1-15-17-9-8-16-7-6-10-21(2,13-16)19(18(17)25-20(15)22)24-14-23-11-12-26(3,4)5/h7,17-19H,1,6,8-14H2,2-5H3/t17-,18+,19-,21-/m0/s1
InChIKeyPZUBRFJGQRFMIK-JTJHWIPRSA-N
MW378.59 g/mol
LogP4.69
Rot. Bonds6

About (1S,2R,3R,7S)-1-methyl-6-methylidene-2-(2-trimethylsilylethoxymethoxy)-4-oxatricyclo[8.3.1.03,7]tetradec-10-en-5-one

(1S,2R,3R,7S)-1-methyl-6-methylidene-2-(2-trimethylsilylethoxymethoxy)-4-oxatricyclo[8.3.1.03,7]tetradec-10-en-5-one (PubChem CID 125035546) has the molecular formula C21H34O4Si and a molecular weight of 378.59 g/mol. Its IUPAC name is (1S,2R,3R,7S)-1-methyl-6-methylidene-2-(2-trimethylsilylethoxymethoxy)-4-oxatricyclo[8.3.1.03,7]tetradec-10-en-5-one.

Molecular Properties

Compound Name(1S,2R,3R,7S)-1-methyl-6-methylidene-2-(2-trimethylsilylethoxymethoxy)-4-oxatricyclo[8.3.1.03,7]tetradec-10-en-5-one
PubChem CID125035546
Molecular FormulaC21H34O4Si
Molecular Weight378.59 g/mol
Exact Mass378.22
IUPAC Name(1S,2R,3R,7S)-1-methyl-6-methylidene-2-(2-trimethylsilylethoxymethoxy)-4-oxatricyclo[8.3.1.03,7]tetradec-10-en-5-one
SMILESC=C1C(=O)O[C@@H]2[C@H]1CCC1=CCC[C@@](C)(C1)[C@H]2OCOCC[Si](C)(C)C
InChIInChI=1S/C21H34O4Si/c1-15-17-9-8-16-7-6-10-21(2,13-16)19(18(17)25-20(15)22)24-14-23-11-12-26(3,4)5/h7,17-19H,1,6,8-14H2,2-5H3/t17-,18+,19-,21-/m0/s1
InChIKeyPZUBRFJGQRFMIK-JTJHWIPRSA-N
XLogP4.69
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.59
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,7S)-1-methyl-6-methylidene-2-(2-trimethylsilylethoxymethoxy)-4-oxatricyclo[8.3.1.03,7]tetradec-10-en-5-one?
The IUPAC name of (1S,2R,3R,7S)-1-methyl-6-methylidene-2-(2-trimethylsilylethoxymethoxy)-4-oxatricyclo[8.3.1.03,7]tetradec-10-en-5-one (CID 125035546) is (1S,2R,3R,7S)-1-methyl-6-methylidene-2-(2-trimethylsilylethoxymethoxy)-4-oxatricyclo[8.3.1.03,7]tetradec-10-en-5-one.
What is the SMILES notation for (1S,2R,3R,7S)-1-methyl-6-methylidene-2-(2-trimethylsilylethoxymethoxy)-4-oxatricyclo[8.3.1.03,7]tetradec-10-en-5-one?
The canonical SMILES for (1S,2R,3R,7S)-1-methyl-6-methylidene-2-(2-trimethylsilylethoxymethoxy)-4-oxatricyclo[8.3.1.03,7]tetradec-10-en-5-one is C=C1C(=O)O[C@@H]2[C@H]1CCC1=CCC[C@@](C)(C1)[C@H]2OCOCC[Si](C)(C)C.
What is the InChIKey of (1S,2R,3R,7S)-1-methyl-6-methylidene-2-(2-trimethylsilylethoxymethoxy)-4-oxatricyclo[8.3.1.03,7]tetradec-10-en-5-one?
The InChIKey is PZUBRFJGQRFMIK-JTJHWIPRSA-N. The full InChI is InChI=1S/C21H34O4Si/c1-15-17-9-8-16-7-6-10-21(2,13-16)19(18(17)25-20(15)22)24-14-23-11-12-26(3,4)5/h7,17-19H,1,6,8-14H2,2-5H3/t17-,18+,19-,21-/m0/s1.
What are the key properties of (1S,2R,3R,7S)-1-methyl-6-methylidene-2-(2-trimethylsilylethoxymethoxy)-4-oxatricyclo[8.3.1.03,7]tetradec-10-en-5-one?
(1S,2R,3R,7S)-1-methyl-6-methylidene-2-(2-trimethylsilylethoxymethoxy)-4-oxatricyclo[8.3.1.03,7]tetradec-10-en-5-one has a molecular weight of 378.59 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,7S)-1-methyl-6-methylidene-2-(2-trimethylsilylethoxymethoxy)-4-oxatricyclo[8.3.1.03,7]tetradec-10-en-5-one is sourced from PubChem (CID 125035546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).