(2aR,4aS,7aS,7bR)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6,7b-trimethyl-1,2a,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-one

C21H36O2Si — CID 71682389

IUPAC(2aR,4aS,7aS,7bR)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6,7b-trimethyl-1,2a,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-one
SMILESCC1(C)C[C@H]2C=C(CO[Si](C)(C)C(C)(C)C)[C@@H]3C(=O)C[C@]3(C)[C@H]2C1
InChIInChI=1S/C21H36O2Si/c1-19(2,3)24(7,8)23-13-15-9-14-10-20(4,5)11-16(14)21(6)12-17(22)18(15)21/h9,14,16,18H,10-13H2,1-8H3/t14-,16+,18-,21-/m1/s1
InChIKeyJNEVHCDOBMYDGM-HRWHDRTOSA-N
MW348.60 g/mol
LogP5.60
Rot. Bonds3

About (2aR,4aS,7aS,7bR)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6,7b-trimethyl-1,2a,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-one

(2aR,4aS,7aS,7bR)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6,7b-trimethyl-1,2a,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-one (PubChem CID 71682389) has the molecular formula C21H36O2Si and a molecular weight of 348.60 g/mol. Its IUPAC name is (2aR,4aS,7aS,7bR)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6,7b-trimethyl-1,2a,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-one.

Molecular Properties

Compound Name(2aR,4aS,7aS,7bR)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6,7b-trimethyl-1,2a,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-one
PubChem CID71682389
Molecular FormulaC21H36O2Si
Molecular Weight348.60 g/mol
Exact Mass348.25
IUPAC Name(2aR,4aS,7aS,7bR)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6,7b-trimethyl-1,2a,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-one
SMILESCC1(C)C[C@H]2C=C(CO[Si](C)(C)C(C)(C)C)[C@@H]3C(=O)C[C@]3(C)[C@H]2C1
InChIInChI=1S/C21H36O2Si/c1-19(2,3)24(7,8)23-13-15-9-14-10-20(4,5)11-16(14)21(6)12-17(22)18(15)21/h9,14,16,18H,10-13H2,1-8H3/t14-,16+,18-,21-/m1/s1
InChIKeyJNEVHCDOBMYDGM-HRWHDRTOSA-N
XLogP5.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.60
LogP ≤ 55.60
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 (2aR,4aS,7aS,7bR)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6,7b-trimethyl-1,2a,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-one with MolForge

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Related Compounds

1-[2-[Tert-butyl(dimethyl)silyl]oxyethyl]-3-methylbicyclo[2.2.1]hept-2-en-7-one
CID 75628889
11-[[Tert-butyl(dimethyl)silyl]oxymethyl]-1,4,4-trimethyltricyclo[5.2.2.02,6]undec-10-en-8-one
CID 78148806
4-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-one
CID 134870496
1-[(7aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-[(3Z)-hexa-1,3-dien-2-yl]-7a-methyl-1,2,3,3a,4,7-hexahydroinden-1-yl]ethanone
CID 173929563
(3aS,7aR)-7a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methylspiro[1,2,3,3a-tetrahydroindene-5,1'-cyclopropane]-4-one
CID 10903308
(1S,2R,5R)-2-[(2E,6E)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylocta-2,6-dienyl]-5-(2-hydroxypropan-2-yl)-2-methylcyclopentane-1-carbaldehyde
CID 10906247
1-[(1S,3aS,4aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,2,3a-trimethyl-3,4,5,6,7,8-hexahydro-1H-cyclopenta[a]inden-4a-yl]-3,3,5-trimethylhex-5-en-2-one
CID 10906830
(3aR,6R,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,3,6-tetramethyl-4,6,7,7a-tetrahydro-3aH-inden-5-one
CID 11035091
(3aS,7aR)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7a-dimethyl-2,3,4,5-tetrahydroinden-1-one
CID 11130650
(1R,4R,8R,9R,11E)-8-[tert-butyl(dimethyl)silyl]oxy-4,15,15-trimethyltricyclo[10.2.1.04,9]pentadec-11-en-3-one
CID 15659844
(1R,4R,8R,9R,11E)-8-[tert-butyl(dimethyl)silyl]oxy-15,15-dimethyltricyclo[10.2.1.04,9]pentadec-11-en-3-one
CID 15695162
(3aR,4aR,8aR,8bS)-8-[tert-butyl(dimethyl)silyl]oxy-1,1,3a-trimethyl-3,4a,5,6,8a,8b-hexahydro-2H-cyclopenta[a]inden-4-one
CID 15747888

Frequently Asked Questions

What is the IUPAC name of (2aR,4aS,7aS,7bR)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6,7b-trimethyl-1,2a,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-one?
The IUPAC name of (2aR,4aS,7aS,7bR)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6,7b-trimethyl-1,2a,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-one (CID 71682389) is (2aR,4aS,7aS,7bR)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6,7b-trimethyl-1,2a,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-one.
What is the SMILES notation for (2aR,4aS,7aS,7bR)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6,7b-trimethyl-1,2a,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-one?
The canonical SMILES for (2aR,4aS,7aS,7bR)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6,7b-trimethyl-1,2a,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-one is CC1(C)C[C@H]2C=C(CO[Si](C)(C)C(C)(C)C)[C@@H]3C(=O)C[C@]3(C)[C@H]2C1.
What is the InChIKey of (2aR,4aS,7aS,7bR)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6,7b-trimethyl-1,2a,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-one?
The InChIKey is JNEVHCDOBMYDGM-HRWHDRTOSA-N. The full InChI is InChI=1S/C21H36O2Si/c1-19(2,3)24(7,8)23-13-15-9-14-10-20(4,5)11-16(14)21(6)12-17(22)18(15)21/h9,14,16,18H,10-13H2,1-8H3/t14-,16+,18-,21-/m1/s1.
What are the key properties of (2aR,4aS,7aS,7bR)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6,7b-trimethyl-1,2a,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-one?
(2aR,4aS,7aS,7bR)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6,7b-trimethyl-1,2a,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-one has a molecular weight of 348.60 g/mol, XLogP of 5.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2aR,4aS,7aS,7bR)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6,7b-trimethyl-1,2a,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-one is sourced from PubChem (CID 71682389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).