(2S,3aR,7S,7aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5,7-trimethyl-7-trimethylsilyloxyspiro[3,7a-dihydro-2H-indene-6,1'-cyclopropane]-1-one

C24H44O3Si2 — CID 11091405

IUPAC(2S,3aR,7S,7aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5,7-trimethyl-7-trimethylsilyloxyspiro[3,7a-dihydro-2H-indene-6,1'-cyclopropane]-1-one
SMILESCC1=C[C@]2(CO[Si](C)(C)C(C)(C)C)C[C@H](C)C(=O)[C@@H]2[C@](C)(O[Si](C)(C)C)C12CC2
InChIInChI=1S/C24H44O3Si2/c1-17-14-23(16-26-29(10,11)21(3,4)5)15-18(2)24(12-13-24)22(6,20(23)19(17)25)27-28(7,8)9/h15,17,20H,12-14,16H2,1-11H3/t17-,20+,22-,23-/m0/s1
InChIKeyLSCMCRBCJYUXFM-NOHMWWQBSA-N
MW436.79 g/mol
LogP6.57
Rot. Bonds5

About (2S,3aR,7S,7aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5,7-trimethyl-7-trimethylsilyloxyspiro[3,7a-dihydro-2H-indene-6,1'-cyclopropane]-1-one

(2S,3aR,7S,7aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5,7-trimethyl-7-trimethylsilyloxyspiro[3,7a-dihydro-2H-indene-6,1'-cyclopropane]-1-one (PubChem CID 11091405) has the molecular formula C24H44O3Si2 and a molecular weight of 436.79 g/mol. Its IUPAC name is (2S,3aR,7S,7aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5,7-trimethyl-7-trimethylsilyloxyspiro[3,7a-dihydro-2H-indene-6,1'-cyclopropane]-1-one.

Molecular Properties

Compound Name(2S,3aR,7S,7aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5,7-trimethyl-7-trimethylsilyloxyspiro[3,7a-dihydro-2H-indene-6,1'-cyclopropane]-1-one
PubChem CID11091405
Molecular FormulaC24H44O3Si2
Molecular Weight436.79 g/mol
Exact Mass436.28
IUPAC Name(2S,3aR,7S,7aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5,7-trimethyl-7-trimethylsilyloxyspiro[3,7a-dihydro-2H-indene-6,1'-cyclopropane]-1-one
SMILESCC1=C[C@]2(CO[Si](C)(C)C(C)(C)C)C[C@H](C)C(=O)[C@@H]2[C@](C)(O[Si](C)(C)C)C12CC2
InChIInChI=1S/C24H44O3Si2/c1-17-14-23(16-26-29(10,11)21(3,4)5)15-18(2)24(12-13-24)22(6,20(23)19(17)25)27-28(7,8)9/h15,17,20H,12-14,16H2,1-11H3/t17-,20+,22-,23-/m0/s1
InChIKeyLSCMCRBCJYUXFM-NOHMWWQBSA-N
XLogP6.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.79
LogP ≤ 56.57
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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Related Compounds

(5R,7aR)-7a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-3-trimethylsilyl-5-(2-trimethylsilyloxypropan-2-yl)-4,5-dihydro-1H-inden-2-one
CID 162404896
(1R,2R,4R,5R,9S,10R,12R,14S)-4,7,11,11,14-pentamethyl-2-triethylsilyloxytetracyclo[7.6.0.01,5.010,12]pentadec-6-en-15-one
CID 162418274
(3aR,7S,7aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-5,7-dimethylspiro[3,7a-dihydro-2H-indene-6,1'-cyclopropane]-1-one
CID 10948108
(2R,3aR,7S,7aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5,7-trimethyl-7-trimethylsilyloxyspiro[3,7a-dihydro-2H-indene-6,1'-cyclopropane]-1-one
CID 11732854
(3aS,7aR)-7a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methylspiro[1,2,3,3a-tetrahydroindene-5,1'-cyclopropane]-4-one
CID 10903308
(3R,3aR,7aR)-7a-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-methylspiro[1,2,3,3a-tetrahydroindene-5,1'-cyclopropane]-4-one
CID 10925747
(3aS,7aR)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7a-dimethyl-2,3,4,5-tetrahydroinden-1-one
CID 11130650
1,8-Dimethyl-4-(2-triethylsilyloxypropan-2-yl)spiro[4.5]dec-8-en-3-one
CID 44475030
(3S,5S,8R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-[[tert-butyl(dimethyl)silyl]oxymethyl]spiro[4.5]dec-9-en-4-one
CID 102028167

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7S,7aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5,7-trimethyl-7-trimethylsilyloxyspiro[3,7a-dihydro-2H-indene-6,1'-cyclopropane]-1-one?
The IUPAC name of (2S,3aR,7S,7aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5,7-trimethyl-7-trimethylsilyloxyspiro[3,7a-dihydro-2H-indene-6,1'-cyclopropane]-1-one (CID 11091405) is (2S,3aR,7S,7aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5,7-trimethyl-7-trimethylsilyloxyspiro[3,7a-dihydro-2H-indene-6,1'-cyclopropane]-1-one.
What is the SMILES notation for (2S,3aR,7S,7aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5,7-trimethyl-7-trimethylsilyloxyspiro[3,7a-dihydro-2H-indene-6,1'-cyclopropane]-1-one?
The canonical SMILES for (2S,3aR,7S,7aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5,7-trimethyl-7-trimethylsilyloxyspiro[3,7a-dihydro-2H-indene-6,1'-cyclopropane]-1-one is CC1=C[C@]2(CO[Si](C)(C)C(C)(C)C)C[C@H](C)C(=O)[C@@H]2[C@](C)(O[Si](C)(C)C)C12CC2.
What is the InChIKey of (2S,3aR,7S,7aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5,7-trimethyl-7-trimethylsilyloxyspiro[3,7a-dihydro-2H-indene-6,1'-cyclopropane]-1-one?
The InChIKey is LSCMCRBCJYUXFM-NOHMWWQBSA-N. The full InChI is InChI=1S/C24H44O3Si2/c1-17-14-23(16-26-29(10,11)21(3,4)5)15-18(2)24(12-13-24)22(6,20(23)19(17)25)27-28(7,8)9/h15,17,20H,12-14,16H2,1-11H3/t17-,20+,22-,23-/m0/s1.
What are the key properties of (2S,3aR,7S,7aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5,7-trimethyl-7-trimethylsilyloxyspiro[3,7a-dihydro-2H-indene-6,1'-cyclopropane]-1-one?
(2S,3aR,7S,7aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5,7-trimethyl-7-trimethylsilyloxyspiro[3,7a-dihydro-2H-indene-6,1'-cyclopropane]-1-one has a molecular weight of 436.79 g/mol, XLogP of 6.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7S,7aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5,7-trimethyl-7-trimethylsilyloxyspiro[3,7a-dihydro-2H-indene-6,1'-cyclopropane]-1-one is sourced from PubChem (CID 11091405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).