(1S,4R,12R)-1-[2-tri(propan-2-yl)silyloxyethyl]-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one

C22H34O3Si — CID 135026987

IUPAC(1S,4R,12R)-1-[2-tri(propan-2-yl)silyloxyethyl]-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one
SMILESCC(C)[Si](OCC[C@@]12C=CC(=O)C3=CC=C[C@@H](CO1)[C@H]32)(C(C)C)C(C)C
InChIInChI=1S/C22H34O3Si/c1-15(2)26(16(3)4,17(5)6)25-13-12-22-11-10-20(23)19-9-7-8-18(14-24-22)21(19)22/h7-11,15-18,21H,12-14H2,1-6H3/t18-,21+,22+/m0/s1
InChIKeyXBBBFUBXSMSVSO-VLCRHTCISA-N
MW374.60 g/mol
LogP5.21
Rot. Bonds7

About (1S,4R,12R)-1-[2-tri(propan-2-yl)silyloxyethyl]-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one

(1S,4R,12R)-1-[2-tri(propan-2-yl)silyloxyethyl]-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one (PubChem CID 135026987) has the molecular formula C22H34O3Si and a molecular weight of 374.60 g/mol. Its IUPAC name is (1S,4R,12R)-1-[2-tri(propan-2-yl)silyloxyethyl]-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one.

Molecular Properties

Compound Name(1S,4R,12R)-1-[2-tri(propan-2-yl)silyloxyethyl]-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one
PubChem CID135026987
Molecular FormulaC22H34O3Si
Molecular Weight374.60 g/mol
Exact Mass374.23
IUPAC Name(1S,4R,12R)-1-[2-tri(propan-2-yl)silyloxyethyl]-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one
SMILESCC(C)[Si](OCC[C@@]12C=CC(=O)C3=CC=C[C@@H](CO1)[C@H]32)(C(C)C)C(C)C
InChIInChI=1S/C22H34O3Si/c1-15(2)26(16(3)4,17(5)6)25-13-12-22-11-10-20(23)19-9-7-8-18(14-24-22)21(19)22/h7-11,15-18,21H,12-14H2,1-6H3/t18-,21+,22+/m0/s1
InChIKeyXBBBFUBXSMSVSO-VLCRHTCISA-N
XLogP5.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.60
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,4R,12R)-1-[2-tri(propan-2-yl)silyloxyethyl]-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one with MolForge

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Related Compounds

(3aS,7aS)-7a-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methylidene-3a,4-dihydro-1-benzofuran-5-one
CID 134960285
(1R,4R,12R)-1,11-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one
CID 134966242
(1S,4R,12R)-1-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one
CID 135042658
(3Z,3aS,7aS)-7a-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethylidene]-3a,4-dihydro-1-benzofuran-5-one
CID 154712672
(1S,8R,12S)-6,7-diethyl-1,5-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one
CID 154716700
(6Z)-6-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-7-methyl-1,3,3a,4-tetrahydro-2-benzofuran-5-one
CID 101558721

Frequently Asked Questions

What is the IUPAC name of (1S,4R,12R)-1-[2-tri(propan-2-yl)silyloxyethyl]-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one?
The IUPAC name of (1S,4R,12R)-1-[2-tri(propan-2-yl)silyloxyethyl]-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one (CID 135026987) is (1S,4R,12R)-1-[2-tri(propan-2-yl)silyloxyethyl]-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one.
What is the SMILES notation for (1S,4R,12R)-1-[2-tri(propan-2-yl)silyloxyethyl]-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one?
The canonical SMILES for (1S,4R,12R)-1-[2-tri(propan-2-yl)silyloxyethyl]-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one is CC(C)[Si](OCC[C@@]12C=CC(=O)C3=CC=C[C@@H](CO1)[C@H]32)(C(C)C)C(C)C.
What is the InChIKey of (1S,4R,12R)-1-[2-tri(propan-2-yl)silyloxyethyl]-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one?
The InChIKey is XBBBFUBXSMSVSO-VLCRHTCISA-N. The full InChI is InChI=1S/C22H34O3Si/c1-15(2)26(16(3)4,17(5)6)25-13-12-22-11-10-20(23)19-9-7-8-18(14-24-22)21(19)22/h7-11,15-18,21H,12-14H2,1-6H3/t18-,21+,22+/m0/s1.
What are the key properties of (1S,4R,12R)-1-[2-tri(propan-2-yl)silyloxyethyl]-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one?
(1S,4R,12R)-1-[2-tri(propan-2-yl)silyloxyethyl]-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one has a molecular weight of 374.60 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,12R)-1-[2-tri(propan-2-yl)silyloxyethyl]-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one is sourced from PubChem (CID 135026987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).