(1R,3aS,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

C17H30O2Si — CID 45276480

IUPAC(1R,3aS,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESC=CC[C@H]1C(=O)C[C@@H]2C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]21
InChIInChI=1S/C17H30O2Si/c1-7-8-14-15-11-13(9-12(15)10-16(14)18)19-20(5,6)17(2,3)4/h7,12-15H,1,8-11H2,2-6H3/t12-,13-,14+,15-/m0/s1
InChIKeyJPIJGEFZRVCEKM-XQLPTFJDSA-N
MW294.51 g/mol
LogP4.57
Rot. Bonds4

About (1R,3aS,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

(1R,3aS,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (PubChem CID 45276480) has the molecular formula C17H30O2Si and a molecular weight of 294.51 g/mol. Its IUPAC name is (1R,3aS,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name(1R,3aS,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
PubChem CID45276480
Molecular FormulaC17H30O2Si
Molecular Weight294.51 g/mol
Exact Mass294.20
IUPAC Name(1R,3aS,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESC=CC[C@H]1C(=O)C[C@@H]2C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]21
InChIInChI=1S/C17H30O2Si/c1-7-8-14-15-11-13(9-12(15)10-16(14)18)19-20(5,6)17(2,3)4/h7,12-15H,1,8-11H2,2-6H3/t12-,13-,14+,15-/m0/s1
InChIKeyJPIJGEFZRVCEKM-XQLPTFJDSA-N
XLogP4.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.51
LogP ≤ 54.57
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'}

Analyze (1R,3aS,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2R,5S,6R,7S)-5-[tri(propan-2-yl)silyloxymethyl]tricyclo[5.2.1.02,6]dec-8-en-3-one
CID 25112090
(1R,3aS,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 45276312
(1R,3aR,8Z,9aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulen-5-one
CID 53472949
4-([[Tert-butyl(dimethyl)silyl]oxy]methyl)-2-isopropyl-4-methyl-3-vinylcyclopentanone
CID 14136545
(3aS,4S,5R,6aS)-4-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]-5-methylnon-1-enyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one
CID 22850310
(3aS,4S,5R,6aS)-4-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]-5-methylnon-1-enyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one
CID 56980203
(3aS,4R,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-(8-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 70406799
5-Butyl-1-prop-2-enyl-5-propoxy-1,3,3a,4,6,6a-hexahydropentalen-2-one
CID 153378386
(1S,2R,6S,7R)-4-[5-[tert-butyl(dimethyl)silyl]oxypentyl]tricyclo[5.2.1.02,6]dec-8-en-3-one
CID 10783961
(1R,2R,5R,6R,7S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]tricyclo[5.2.1.02,6]dec-8-en-3-one
CID 10968333
(1S,2R,5S,6S,7R)-5-[tert-butyl(dimethyl)silyl]oxytricyclo[5.2.1.02,6]dec-8-en-3-one
CID 11119432
1-[(1S,3S,3aR,3bS,6aR,7aS)-3-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-enyl-1,2,3,3a,3b,4,6a,7-octahydrocyclopenta[a]pentalen-7a-yl]ethanone
CID 11210616

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The IUPAC name of (1R,3aS,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (CID 45276480) is (1R,3aS,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.
What is the SMILES notation for (1R,3aS,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The canonical SMILES for (1R,3aS,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is C=CC[C@H]1C(=O)C[C@@H]2C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]21.
What is the InChIKey of (1R,3aS,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The InChIKey is JPIJGEFZRVCEKM-XQLPTFJDSA-N. The full InChI is InChI=1S/C17H30O2Si/c1-7-8-14-15-11-13(9-12(15)10-16(14)18)19-20(5,6)17(2,3)4/h7,12-15H,1,8-11H2,2-6H3/t12-,13-,14+,15-/m0/s1.
What are the key properties of (1R,3aS,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
(1R,3aS,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one has a molecular weight of 294.51 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is sourced from PubChem (CID 45276480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).