(1R,2R,3R,7S,10S)-10-hydroxy-1-methyl-6-methylidene-2-(2-trimethylsilylethoxymethoxy)-4-oxatricyclo[8.3.1.03,7]tetradec-11-en-5-one

C21H34O5Si — CID 15276058

IUPAC(1R,2R,3R,7S,10S)-10-hydroxy-1-methyl-6-methylidene-2-(2-trimethylsilylethoxymethoxy)-4-oxatricyclo[8.3.1.03,7]tetradec-11-en-5-one
SMILESC=C1C(=O)O[C@@H]2[C@H]1CC[C@@]1(O)C=CC[C@](C)(C1)[C@H]2OCOCC[Si](C)(C)C
InChIInChI=1S/C21H34O5Si/c1-15-16-7-10-21(23)9-6-8-20(2,13-21)18(17(16)26-19(15)22)25-14-24-11-12-27(3,4)5/h6,9,16-18,23H,1,7-8,10-14H2,2-5H3/t16-,17+,18-,20+,21-/m0/s1
InChIKeyVZKRCSJBLYRVEN-LBHSNNGHSA-N
MW394.58 g/mol
LogP3.66
Rot. Bonds6

About (1R,2R,3R,7S,10S)-10-hydroxy-1-methyl-6-methylidene-2-(2-trimethylsilylethoxymethoxy)-4-oxatricyclo[8.3.1.03,7]tetradec-11-en-5-one

(1R,2R,3R,7S,10S)-10-hydroxy-1-methyl-6-methylidene-2-(2-trimethylsilylethoxymethoxy)-4-oxatricyclo[8.3.1.03,7]tetradec-11-en-5-one (PubChem CID 15276058) has the molecular formula C21H34O5Si and a molecular weight of 394.58 g/mol. Its IUPAC name is (1R,2R,3R,7S,10S)-10-hydroxy-1-methyl-6-methylidene-2-(2-trimethylsilylethoxymethoxy)-4-oxatricyclo[8.3.1.03,7]tetradec-11-en-5-one.

Molecular Properties

Compound Name(1R,2R,3R,7S,10S)-10-hydroxy-1-methyl-6-methylidene-2-(2-trimethylsilylethoxymethoxy)-4-oxatricyclo[8.3.1.03,7]tetradec-11-en-5-one
PubChem CID15276058
Molecular FormulaC21H34O5Si
Molecular Weight394.58 g/mol
Exact Mass394.22
IUPAC Name(1R,2R,3R,7S,10S)-10-hydroxy-1-methyl-6-methylidene-2-(2-trimethylsilylethoxymethoxy)-4-oxatricyclo[8.3.1.03,7]tetradec-11-en-5-one
SMILESC=C1C(=O)O[C@@H]2[C@H]1CC[C@@]1(O)C=CC[C@](C)(C1)[C@H]2OCOCC[Si](C)(C)C
InChIInChI=1S/C21H34O5Si/c1-15-16-7-10-21(23)9-6-8-20(2,13-21)18(17(16)26-19(15)22)25-14-24-11-12-27(3,4)5/h6,9,16-18,23H,1,7-8,10-14H2,2-5H3/t16-,17+,18-,20+,21-/m0/s1
InChIKeyVZKRCSJBLYRVEN-LBHSNNGHSA-N
XLogP3.66
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.58
LogP ≤ 53.66
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,7S,10S)-10-hydroxy-1-methyl-6-methylidene-2-(2-trimethylsilylethoxymethoxy)-4-oxatricyclo[8.3.1.03,7]tetradec-11-en-5-one?
The IUPAC name of (1R,2R,3R,7S,10S)-10-hydroxy-1-methyl-6-methylidene-2-(2-trimethylsilylethoxymethoxy)-4-oxatricyclo[8.3.1.03,7]tetradec-11-en-5-one (CID 15276058) is (1R,2R,3R,7S,10S)-10-hydroxy-1-methyl-6-methylidene-2-(2-trimethylsilylethoxymethoxy)-4-oxatricyclo[8.3.1.03,7]tetradec-11-en-5-one.
What is the SMILES notation for (1R,2R,3R,7S,10S)-10-hydroxy-1-methyl-6-methylidene-2-(2-trimethylsilylethoxymethoxy)-4-oxatricyclo[8.3.1.03,7]tetradec-11-en-5-one?
The canonical SMILES for (1R,2R,3R,7S,10S)-10-hydroxy-1-methyl-6-methylidene-2-(2-trimethylsilylethoxymethoxy)-4-oxatricyclo[8.3.1.03,7]tetradec-11-en-5-one is C=C1C(=O)O[C@@H]2[C@H]1CC[C@@]1(O)C=CC[C@](C)(C1)[C@H]2OCOCC[Si](C)(C)C.
What is the InChIKey of (1R,2R,3R,7S,10S)-10-hydroxy-1-methyl-6-methylidene-2-(2-trimethylsilylethoxymethoxy)-4-oxatricyclo[8.3.1.03,7]tetradec-11-en-5-one?
The InChIKey is VZKRCSJBLYRVEN-LBHSNNGHSA-N. The full InChI is InChI=1S/C21H34O5Si/c1-15-16-7-10-21(23)9-6-8-20(2,13-21)18(17(16)26-19(15)22)25-14-24-11-12-27(3,4)5/h6,9,16-18,23H,1,7-8,10-14H2,2-5H3/t16-,17+,18-,20+,21-/m0/s1.
What are the key properties of (1R,2R,3R,7S,10S)-10-hydroxy-1-methyl-6-methylidene-2-(2-trimethylsilylethoxymethoxy)-4-oxatricyclo[8.3.1.03,7]tetradec-11-en-5-one?
(1R,2R,3R,7S,10S)-10-hydroxy-1-methyl-6-methylidene-2-(2-trimethylsilylethoxymethoxy)-4-oxatricyclo[8.3.1.03,7]tetradec-11-en-5-one has a molecular weight of 394.58 g/mol, XLogP of 3.66, 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,10S)-10-hydroxy-1-methyl-6-methylidene-2-(2-trimethylsilylethoxymethoxy)-4-oxatricyclo[8.3.1.03,7]tetradec-11-en-5-one is sourced from PubChem (CID 15276058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).