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

C19H30O3Si — CID 10592866

IUPAC(1R,9R,12R)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,7-dien-3-one
SMILESCC(C)(C)[Si](C)(C)OC[C@]1(C)CC[C@H]2OC(=O)C3=CCC=C1[C@H]32
InChIInChI=1S/C19H30O3Si/c1-18(2,3)23(5,6)21-12-19(4)11-10-15-16-13(17(20)22-15)8-7-9-14(16)19/h8-9,15-16H,7,10-12H2,1-6H3/t15-,16+,19+/m1/s1
InChIKeyJLGJKDPQBPNUPA-GJYPPUQNSA-N
MW334.53 g/mol
LogP4.61
Rot. Bonds3

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

(1R,9R,12R)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,7-dien-3-one (PubChem CID 10592866) has the molecular formula C19H30O3Si and a molecular weight of 334.53 g/mol. Its IUPAC name is (1R,9R,12R)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,7-dien-3-one.

Molecular Properties

Compound Name(1R,9R,12R)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,7-dien-3-one
PubChem CID10592866
Molecular FormulaC19H30O3Si
Molecular Weight334.53 g/mol
Exact Mass334.20
IUPAC Name(1R,9R,12R)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,7-dien-3-one
SMILESCC(C)(C)[Si](C)(C)OC[C@]1(C)CC[C@H]2OC(=O)C3=CCC=C1[C@H]32
InChIInChI=1S/C19H30O3Si/c1-18(2,3)23(5,6)21-12-19(4)11-10-15-16-13(17(20)22-15)8-7-9-14(16)19/h8-9,15-16H,7,10-12H2,1-6H3/t15-,16+,19+/m1/s1
InChIKeyJLGJKDPQBPNUPA-GJYPPUQNSA-N
XLogP4.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.53
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (1R,9R,12R)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,7-dien-3-one?
The IUPAC name of (1R,9R,12R)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,7-dien-3-one (CID 10592866) is (1R,9R,12R)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-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-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,7-dien-3-one?
The canonical SMILES for (1R,9R,12R)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,7-dien-3-one is CC(C)(C)[Si](C)(C)OC[C@]1(C)CC[C@H]2OC(=O)C3=CCC=C1[C@H]32.
What is the InChIKey of (1R,9R,12R)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,7-dien-3-one?
The InChIKey is JLGJKDPQBPNUPA-GJYPPUQNSA-N. The full InChI is InChI=1S/C19H30O3Si/c1-18(2,3)23(5,6)21-12-19(4)11-10-15-16-13(17(20)22-15)8-7-9-14(16)19/h8-9,15-16H,7,10-12H2,1-6H3/t15-,16+,19+/m1/s1.
What are the key properties of (1R,9R,12R)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,7-dien-3-one?
(1R,9R,12R)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,7-dien-3-one has a molecular weight of 334.53 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,12R)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,7-dien-3-one is sourced from PubChem (CID 10592866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).