(1S,2R,5R,6R,7S)-5-methoxy-1-methyl-7-tri(propan-2-yl)silyloxy-10-oxatricyclo[5.2.1.02,6]dec-8-en-3-one

C20H34O4Si — CID 101068585

IUPAC(1S,2R,5R,6R,7S)-5-methoxy-1-methyl-7-tri(propan-2-yl)silyloxy-10-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESCO[C@@H]1CC(=O)[C@@H]2[C@H]1[C@@]1(O[Si](C(C)C)(C(C)C)C(C)C)C=C[C@]2(C)O1
InChIInChI=1S/C20H34O4Si/c1-12(2)25(13(3)4,14(5)6)24-20-10-9-19(7,23-20)17-15(21)11-16(22-8)18(17)20/h9-10,12-14,16-18H,11H2,1-8H3/t16-,17-,18+,19+,20+/m1/s1
InChIKeyQXLMKUAYBJTYJF-SLHNCBLASA-N
MW366.57 g/mol
LogP4.45
Rot. Bonds6

About (1S,2R,5R,6R,7S)-5-methoxy-1-methyl-7-tri(propan-2-yl)silyloxy-10-oxatricyclo[5.2.1.02,6]dec-8-en-3-one

(1S,2R,5R,6R,7S)-5-methoxy-1-methyl-7-tri(propan-2-yl)silyloxy-10-oxatricyclo[5.2.1.02,6]dec-8-en-3-one (PubChem CID 101068585) has the molecular formula C20H34O4Si and a molecular weight of 366.57 g/mol. Its IUPAC name is (1S,2R,5R,6R,7S)-5-methoxy-1-methyl-7-tri(propan-2-yl)silyloxy-10-oxatricyclo[5.2.1.02,6]dec-8-en-3-one.

Molecular Properties

Compound Name(1S,2R,5R,6R,7S)-5-methoxy-1-methyl-7-tri(propan-2-yl)silyloxy-10-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
PubChem CID101068585
Molecular FormulaC20H34O4Si
Molecular Weight366.57 g/mol
Exact Mass366.22
IUPAC Name(1S,2R,5R,6R,7S)-5-methoxy-1-methyl-7-tri(propan-2-yl)silyloxy-10-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESCO[C@@H]1CC(=O)[C@@H]2[C@H]1[C@@]1(O[Si](C(C)C)(C(C)C)C(C)C)C=C[C@]2(C)O1
InChIInChI=1S/C20H34O4Si/c1-12(2)25(13(3)4,14(5)6)24-20-10-9-19(7,23-20)17-15(21)11-16(22-8)18(17)20/h9-10,12-14,16-18H,11H2,1-8H3/t16-,17-,18+,19+,20+/m1/s1
InChIKeyQXLMKUAYBJTYJF-SLHNCBLASA-N
XLogP4.45
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.57
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6R,7S)-5-methoxy-1-methyl-7-tri(propan-2-yl)silyloxy-10-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
The IUPAC name of (1S,2R,5R,6R,7S)-5-methoxy-1-methyl-7-tri(propan-2-yl)silyloxy-10-oxatricyclo[5.2.1.02,6]dec-8-en-3-one (CID 101068585) is (1S,2R,5R,6R,7S)-5-methoxy-1-methyl-7-tri(propan-2-yl)silyloxy-10-oxatricyclo[5.2.1.02,6]dec-8-en-3-one.
What is the SMILES notation for (1S,2R,5R,6R,7S)-5-methoxy-1-methyl-7-tri(propan-2-yl)silyloxy-10-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
The canonical SMILES for (1S,2R,5R,6R,7S)-5-methoxy-1-methyl-7-tri(propan-2-yl)silyloxy-10-oxatricyclo[5.2.1.02,6]dec-8-en-3-one is CO[C@@H]1CC(=O)[C@@H]2[C@H]1[C@@]1(O[Si](C(C)C)(C(C)C)C(C)C)C=C[C@]2(C)O1.
What is the InChIKey of (1S,2R,5R,6R,7S)-5-methoxy-1-methyl-7-tri(propan-2-yl)silyloxy-10-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
The InChIKey is QXLMKUAYBJTYJF-SLHNCBLASA-N. The full InChI is InChI=1S/C20H34O4Si/c1-12(2)25(13(3)4,14(5)6)24-20-10-9-19(7,23-20)17-15(21)11-16(22-8)18(17)20/h9-10,12-14,16-18H,11H2,1-8H3/t16-,17-,18+,19+,20+/m1/s1.
What are the key properties of (1S,2R,5R,6R,7S)-5-methoxy-1-methyl-7-tri(propan-2-yl)silyloxy-10-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
(1S,2R,5R,6R,7S)-5-methoxy-1-methyl-7-tri(propan-2-yl)silyloxy-10-oxatricyclo[5.2.1.02,6]dec-8-en-3-one has a molecular weight of 366.57 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6R,7S)-5-methoxy-1-methyl-7-tri(propan-2-yl)silyloxy-10-oxatricyclo[5.2.1.02,6]dec-8-en-3-one is sourced from PubChem (CID 101068585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).