(1R,9R,12R)-9-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-9-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,7-dien-3-one

C21H34O3Si — CID 10893826

IUPAC(1R,9R,12R)-9-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-9-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,7-dien-3-one
SMILESCC(C)(C)[Si](C)(C)OCCC[C@]1(C)CC[C@H]2OC(=O)C3=CCC=C1[C@H]32
InChIInChI=1S/C21H34O3Si/c1-20(2,3)25(5,6)23-14-8-12-21(4)13-11-17-18-15(19(22)24-17)9-7-10-16(18)21/h9-10,17-18H,7-8,11-14H2,1-6H3/t17-,18+,21-/m1/s1
InChIKeyOUIAAKIJJKDTSX-LVCYWYKZSA-N
MW362.59 g/mol
LogP5.39
Rot. Bonds5

About (1R,9R,12R)-9-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-9-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,7-dien-3-one

(1R,9R,12R)-9-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-9-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,7-dien-3-one (PubChem CID 10893826) has the molecular formula C21H34O3Si and a molecular weight of 362.59 g/mol. Its IUPAC name is (1R,9R,12R)-9-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-9-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,7-dien-3-one.

Molecular Properties

Compound Name(1R,9R,12R)-9-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-9-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,7-dien-3-one
PubChem CID10893826
Molecular FormulaC21H34O3Si
Molecular Weight362.59 g/mol
Exact Mass362.23
IUPAC Name(1R,9R,12R)-9-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-9-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,7-dien-3-one
SMILESCC(C)(C)[Si](C)(C)OCCC[C@]1(C)CC[C@H]2OC(=O)C3=CCC=C1[C@H]32
InChIInChI=1S/C21H34O3Si/c1-20(2,3)25(5,6)23-14-8-12-21(4)13-11-17-18-15(19(22)24-17)9-7-10-16(18)21/h9-10,17-18H,7-8,11-14H2,1-6H3/t17-,18+,21-/m1/s1
InChIKeyOUIAAKIJJKDTSX-LVCYWYKZSA-N
XLogP5.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.59
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (1R,9R,12R)-9-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-9-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,7-dien-3-one?
The IUPAC name of (1R,9R,12R)-9-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-9-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,7-dien-3-one (CID 10893826) is (1R,9R,12R)-9-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-9-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,7-dien-3-one.
What is the SMILES notation for (1R,9R,12R)-9-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-9-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,7-dien-3-one?
The canonical SMILES for (1R,9R,12R)-9-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-9-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,7-dien-3-one is CC(C)(C)[Si](C)(C)OCCC[C@]1(C)CC[C@H]2OC(=O)C3=CCC=C1[C@H]32.
What is the InChIKey of (1R,9R,12R)-9-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-9-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,7-dien-3-one?
The InChIKey is OUIAAKIJJKDTSX-LVCYWYKZSA-N. The full InChI is InChI=1S/C21H34O3Si/c1-20(2,3)25(5,6)23-14-8-12-21(4)13-11-17-18-15(19(22)24-17)9-7-10-16(18)21/h9-10,17-18H,7-8,11-14H2,1-6H3/t17-,18+,21-/m1/s1.
What are the key properties of (1R,9R,12R)-9-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-9-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,7-dien-3-one?
(1R,9R,12R)-9-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-9-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,7-dien-3-one has a molecular weight of 362.59 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,12R)-9-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-9-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,7-dien-3-one is sourced from PubChem (CID 10893826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).