[(3aR,4R,5R,7aS)-5-[(1S,2R,4S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate

C29H52O3Si — CID 158142217

IUPAC[(3aR,4R,5R,7aS)-5-[(1S,2R,4S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate
SMILESC=C1CC[C@H]2[C@H](OC(C)=O)[C@@H]([C@@]3(C)CC[C@H](C)C[C@@H]3CCO[Si](C)(C)C(C)(C)C)CC[C@]12C
InChIInChI=1S/C29H52O3Si/c1-20-13-16-29(8,23(19-20)15-18-31-33(9,10)27(4,5)6)25-14-17-28(7)21(2)11-12-24(28)26(25)32-22(3)30/h20,23-26H,2,11-19H2,1,3-10H3/t20-,23-,24-,25-,26-,28+,29-/m0/s1
InChIKeyGXSHOLUGXRVMGN-QBJYABPASA-N
MW476.82 g/mol
LogP8.15
Rot. Bonds6

About [(3aR,4R,5R,7aS)-5-[(1S,2R,4S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate

[(3aR,4R,5R,7aS)-5-[(1S,2R,4S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate (PubChem CID 158142217) has the molecular formula C29H52O3Si and a molecular weight of 476.82 g/mol. Its IUPAC name is [(3aR,4R,5R,7aS)-5-[(1S,2R,4S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate.

Molecular Properties

Compound Name[(3aR,4R,5R,7aS)-5-[(1S,2R,4S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate
PubChem CID158142217
Molecular FormulaC29H52O3Si
Molecular Weight476.82 g/mol
Exact Mass476.37
IUPAC Name[(3aR,4R,5R,7aS)-5-[(1S,2R,4S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate
SMILESC=C1CC[C@H]2[C@H](OC(C)=O)[C@@H]([C@@]3(C)CC[C@H](C)C[C@@H]3CCO[Si](C)(C)C(C)(C)C)CC[C@]12C
InChIInChI=1S/C29H52O3Si/c1-20-13-16-29(8,23(19-20)15-18-31-33(9,10)27(4,5)6)25-14-17-28(7)21(2)11-12-24(28)26(25)32-22(3)30/h20,23-26H,2,11-19H2,1,3-10H3/t20-,23-,24-,25-,26-,28+,29-/m0/s1
InChIKeyGXSHOLUGXRVMGN-QBJYABPASA-N
XLogP8.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.82
LogP ≤ 58.15
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'}

Analyze [(3aR,4R,5R,7aS)-5-[(1S,2R,4S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,5R,7aS)-5-[(1S,2R,4S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate?
The IUPAC name of [(3aR,4R,5R,7aS)-5-[(1S,2R,4S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate (CID 158142217) is [(3aR,4R,5R,7aS)-5-[(1S,2R,4S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate.
What is the SMILES notation for [(3aR,4R,5R,7aS)-5-[(1S,2R,4S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate?
The canonical SMILES for [(3aR,4R,5R,7aS)-5-[(1S,2R,4S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate is C=C1CC[C@H]2[C@H](OC(C)=O)[C@@H]([C@@]3(C)CC[C@H](C)C[C@@H]3CCO[Si](C)(C)C(C)(C)C)CC[C@]12C.
What is the InChIKey of [(3aR,4R,5R,7aS)-5-[(1S,2R,4S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate?
The InChIKey is GXSHOLUGXRVMGN-QBJYABPASA-N. The full InChI is InChI=1S/C29H52O3Si/c1-20-13-16-29(8,23(19-20)15-18-31-33(9,10)27(4,5)6)25-14-17-28(7)21(2)11-12-24(28)26(25)32-22(3)30/h20,23-26H,2,11-19H2,1,3-10H3/t20-,23-,24-,25-,26-,28+,29-/m0/s1.
What are the key properties of [(3aR,4R,5R,7aS)-5-[(1S,2R,4S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate?
[(3aR,4R,5R,7aS)-5-[(1S,2R,4S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate has a molecular weight of 476.82 g/mol, XLogP of 8.15, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,5R,7aS)-5-[(1S,2R,4S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate is sourced from PubChem (CID 158142217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).