(1R,2S,4R,7R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-8,8-dimethyl-2-prop-2-enylbicyclo[5.1.0]octan-3-one

C20H36O2Si — CID 11809860

IUPAC(1R,2S,4R,7R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-8,8-dimethyl-2-prop-2-enylbicyclo[5.1.0]octan-3-one
SMILESC=CC[C@@H]1C(=O)[C@@H](CO[Si](C)(C)C(C)(C)C)CC[C@@H]2[C@H]1C2(C)C
InChIInChI=1S/C20H36O2Si/c1-9-10-15-17-16(20(17,5)6)12-11-14(18(15)21)13-22-23(7,8)19(2,3)4/h9,14-17H,1,10-13H2,2-8H3/t14-,15+,16-,17+/m1/s1
InChIKeyBPIJPQPZXLODBG-TWMKSMIVSA-N
MW336.59 g/mol
LogP5.45
Rot. Bonds5

About (1R,2S,4R,7R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-8,8-dimethyl-2-prop-2-enylbicyclo[5.1.0]octan-3-one

(1R,2S,4R,7R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-8,8-dimethyl-2-prop-2-enylbicyclo[5.1.0]octan-3-one (PubChem CID 11809860) has the molecular formula C20H36O2Si and a molecular weight of 336.59 g/mol. Its IUPAC name is (1R,2S,4R,7R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-8,8-dimethyl-2-prop-2-enylbicyclo[5.1.0]octan-3-one.

Molecular Properties

Compound Name(1R,2S,4R,7R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-8,8-dimethyl-2-prop-2-enylbicyclo[5.1.0]octan-3-one
PubChem CID11809860
Molecular FormulaC20H36O2Si
Molecular Weight336.59 g/mol
Exact Mass336.25
IUPAC Name(1R,2S,4R,7R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-8,8-dimethyl-2-prop-2-enylbicyclo[5.1.0]octan-3-one
SMILESC=CC[C@@H]1C(=O)[C@@H](CO[Si](C)(C)C(C)(C)C)CC[C@@H]2[C@H]1C2(C)C
InChIInChI=1S/C20H36O2Si/c1-9-10-15-17-16(20(17,5)6)12-11-14(18(15)21)13-22-23(7,8)19(2,3)4/h9,14-17H,1,10-13H2,2-8H3/t14-,15+,16-,17+/m1/s1
InChIKeyBPIJPQPZXLODBG-TWMKSMIVSA-N
XLogP5.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.59
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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,2S,4R,7R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-8,8-dimethyl-2-prop-2-enylbicyclo[5.1.0]octan-3-one?
The IUPAC name of (1R,2S,4R,7R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-8,8-dimethyl-2-prop-2-enylbicyclo[5.1.0]octan-3-one (CID 11809860) is (1R,2S,4R,7R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-8,8-dimethyl-2-prop-2-enylbicyclo[5.1.0]octan-3-one.
What is the SMILES notation for (1R,2S,4R,7R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-8,8-dimethyl-2-prop-2-enylbicyclo[5.1.0]octan-3-one?
The canonical SMILES for (1R,2S,4R,7R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-8,8-dimethyl-2-prop-2-enylbicyclo[5.1.0]octan-3-one is C=CC[C@@H]1C(=O)[C@@H](CO[Si](C)(C)C(C)(C)C)CC[C@@H]2[C@H]1C2(C)C.
What is the InChIKey of (1R,2S,4R,7R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-8,8-dimethyl-2-prop-2-enylbicyclo[5.1.0]octan-3-one?
The InChIKey is BPIJPQPZXLODBG-TWMKSMIVSA-N. The full InChI is InChI=1S/C20H36O2Si/c1-9-10-15-17-16(20(17,5)6)12-11-14(18(15)21)13-22-23(7,8)19(2,3)4/h9,14-17H,1,10-13H2,2-8H3/t14-,15+,16-,17+/m1/s1.
What are the key properties of (1R,2S,4R,7R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-8,8-dimethyl-2-prop-2-enylbicyclo[5.1.0]octan-3-one?
(1R,2S,4R,7R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-8,8-dimethyl-2-prop-2-enylbicyclo[5.1.0]octan-3-one has a molecular weight of 336.59 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,7R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-8,8-dimethyl-2-prop-2-enylbicyclo[5.1.0]octan-3-one is sourced from PubChem (CID 11809860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).