(1R,2R,3R,7S,9E,11R)-11-hydroxy-1-methyl-2-(2-trimethylsilylethoxymethoxy)-4-oxatricyclo[8.3.1.03,7]tetradec-9-en-5-one

C20H34O5Si — CID 15276064

IUPAC(1R,2R,3R,7S,9E,11R)-11-hydroxy-1-methyl-2-(2-trimethylsilylethoxymethoxy)-4-oxatricyclo[8.3.1.03,7]tetradec-9-en-5-one
SMILESC[C@]12CC[C@@H](O)/C(=C/C[C@H]3CC(=O)O[C@H]3[C@@H]1OCOCC[Si](C)(C)C)C2
InChIInChI=1S/C20H34O5Si/c1-20-8-7-16(21)15(12-20)6-5-14-11-17(22)25-18(14)19(20)24-13-23-9-10-26(2,3)4/h6,14,16,18-19,21H,5,7-13H2,1-4H3/b15-6+/t14-,16+,18+,19-,20+/m0/s1
InChIKeyWSGBSGDJVAQRGZ-HFLOOLSXSA-N
MW382.57 g/mol
LogP3.50
Rot. Bonds6

About (1R,2R,3R,7S,9E,11R)-11-hydroxy-1-methyl-2-(2-trimethylsilylethoxymethoxy)-4-oxatricyclo[8.3.1.03,7]tetradec-9-en-5-one

(1R,2R,3R,7S,9E,11R)-11-hydroxy-1-methyl-2-(2-trimethylsilylethoxymethoxy)-4-oxatricyclo[8.3.1.03,7]tetradec-9-en-5-one (PubChem CID 15276064) has the molecular formula C20H34O5Si and a molecular weight of 382.57 g/mol. Its IUPAC name is (1R,2R,3R,7S,9E,11R)-11-hydroxy-1-methyl-2-(2-trimethylsilylethoxymethoxy)-4-oxatricyclo[8.3.1.03,7]tetradec-9-en-5-one.

Molecular Properties

Compound Name(1R,2R,3R,7S,9E,11R)-11-hydroxy-1-methyl-2-(2-trimethylsilylethoxymethoxy)-4-oxatricyclo[8.3.1.03,7]tetradec-9-en-5-one
PubChem CID15276064
Molecular FormulaC20H34O5Si
Molecular Weight382.57 g/mol
Exact Mass382.22
IUPAC Name(1R,2R,3R,7S,9E,11R)-11-hydroxy-1-methyl-2-(2-trimethylsilylethoxymethoxy)-4-oxatricyclo[8.3.1.03,7]tetradec-9-en-5-one
SMILESC[C@]12CC[C@@H](O)/C(=C/C[C@H]3CC(=O)O[C@H]3[C@@H]1OCOCC[Si](C)(C)C)C2
InChIInChI=1S/C20H34O5Si/c1-20-8-7-16(21)15(12-20)6-5-14-11-17(22)25-18(14)19(20)24-13-23-9-10-26(2,3)4/h6,14,16,18-19,21H,5,7-13H2,1-4H3/b15-6+/t14-,16+,18+,19-,20+/m0/s1
InChIKeyWSGBSGDJVAQRGZ-HFLOOLSXSA-N
XLogP3.50
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.57
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,7S,9E,11R)-11-hydroxy-1-methyl-2-(2-trimethylsilylethoxymethoxy)-4-oxatricyclo[8.3.1.03,7]tetradec-9-en-5-one?
The IUPAC name of (1R,2R,3R,7S,9E,11R)-11-hydroxy-1-methyl-2-(2-trimethylsilylethoxymethoxy)-4-oxatricyclo[8.3.1.03,7]tetradec-9-en-5-one (CID 15276064) is (1R,2R,3R,7S,9E,11R)-11-hydroxy-1-methyl-2-(2-trimethylsilylethoxymethoxy)-4-oxatricyclo[8.3.1.03,7]tetradec-9-en-5-one.
What is the SMILES notation for (1R,2R,3R,7S,9E,11R)-11-hydroxy-1-methyl-2-(2-trimethylsilylethoxymethoxy)-4-oxatricyclo[8.3.1.03,7]tetradec-9-en-5-one?
The canonical SMILES for (1R,2R,3R,7S,9E,11R)-11-hydroxy-1-methyl-2-(2-trimethylsilylethoxymethoxy)-4-oxatricyclo[8.3.1.03,7]tetradec-9-en-5-one is C[C@]12CC[C@@H](O)/C(=C/C[C@H]3CC(=O)O[C@H]3[C@@H]1OCOCC[Si](C)(C)C)C2.
What is the InChIKey of (1R,2R,3R,7S,9E,11R)-11-hydroxy-1-methyl-2-(2-trimethylsilylethoxymethoxy)-4-oxatricyclo[8.3.1.03,7]tetradec-9-en-5-one?
The InChIKey is WSGBSGDJVAQRGZ-HFLOOLSXSA-N. The full InChI is InChI=1S/C20H34O5Si/c1-20-8-7-16(21)15(12-20)6-5-14-11-17(22)25-18(14)19(20)24-13-23-9-10-26(2,3)4/h6,14,16,18-19,21H,5,7-13H2,1-4H3/b15-6+/t14-,16+,18+,19-,20+/m0/s1.
What are the key properties of (1R,2R,3R,7S,9E,11R)-11-hydroxy-1-methyl-2-(2-trimethylsilylethoxymethoxy)-4-oxatricyclo[8.3.1.03,7]tetradec-9-en-5-one?
(1R,2R,3R,7S,9E,11R)-11-hydroxy-1-methyl-2-(2-trimethylsilylethoxymethoxy)-4-oxatricyclo[8.3.1.03,7]tetradec-9-en-5-one has a molecular weight of 382.57 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,7S,9E,11R)-11-hydroxy-1-methyl-2-(2-trimethylsilylethoxymethoxy)-4-oxatricyclo[8.3.1.03,7]tetradec-9-en-5-one is sourced from PubChem (CID 15276064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).