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

C28H50O3Si — CID 174118544

IUPAC[(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4,7a-dimethyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohexyl] acetate
SMILESC=C1CC[C@H]2[C@H](C)[C@@H]([C@@]3(C)CC[C@H](OC(C)=O)C[C@@H]3CO[Si](C)(C)C(C)(C)C)CC[C@]12C
InChIInChI=1S/C28H50O3Si/c1-19-11-12-24-20(2)25(14-16-27(19,24)7)28(8)15-13-23(31-21(3)29)17-22(28)18-30-32(9,10)26(4,5)6/h20,22-25H,1,11-18H2,2-10H3/t20-,22+,23-,24-,25-,27+,28-/m0/s1
InChIKeyJGCQMTKZTUVRKL-NMEAXYNMSA-N
MW462.79 g/mol
LogP7.76
Rot. Bonds5

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

[(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4,7a-dimethyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohexyl] acetate (PubChem CID 174118544) has the molecular formula C28H50O3Si and a molecular weight of 462.79 g/mol. Its IUPAC name is [(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4,7a-dimethyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohexyl] acetate.

Molecular Properties

Compound Name[(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4,7a-dimethyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohexyl] acetate
PubChem CID174118544
Molecular FormulaC28H50O3Si
Molecular Weight462.79 g/mol
Exact Mass462.35
IUPAC Name[(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4,7a-dimethyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohexyl] acetate
SMILESC=C1CC[C@H]2[C@H](C)[C@@H]([C@@]3(C)CC[C@H](OC(C)=O)C[C@@H]3CO[Si](C)(C)C(C)(C)C)CC[C@]12C
InChIInChI=1S/C28H50O3Si/c1-19-11-12-24-20(2)25(14-16-27(19,24)7)28(8)15-13-23(31-21(3)29)17-22(28)18-30-32(9,10)26(4,5)6/h20,22-25H,1,11-18H2,2-10H3/t20-,22+,23-,24-,25-,27+,28-/m0/s1
InChIKeyJGCQMTKZTUVRKL-NMEAXYNMSA-N
XLogP7.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.79
LogP ≤ 57.76
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 [(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4,7a-dimethyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohexyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4,7a-dimethyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohexyl] acetate?
The IUPAC name of [(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4,7a-dimethyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohexyl] acetate (CID 174118544) is [(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4,7a-dimethyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohexyl] acetate.
What is the SMILES notation for [(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4,7a-dimethyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohexyl] acetate?
The canonical SMILES for [(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4,7a-dimethyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohexyl] acetate is C=C1CC[C@H]2[C@H](C)[C@@H]([C@@]3(C)CC[C@H](OC(C)=O)C[C@@H]3CO[Si](C)(C)C(C)(C)C)CC[C@]12C.
What is the InChIKey of [(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4,7a-dimethyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohexyl] acetate?
The InChIKey is JGCQMTKZTUVRKL-NMEAXYNMSA-N. The full InChI is InChI=1S/C28H50O3Si/c1-19-11-12-24-20(2)25(14-16-27(19,24)7)28(8)15-13-23(31-21(3)29)17-22(28)18-30-32(9,10)26(4,5)6/h20,22-25H,1,11-18H2,2-10H3/t20-,22+,23-,24-,25-,27+,28-/m0/s1.
What are the key properties of [(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4,7a-dimethyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohexyl] acetate?
[(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4,7a-dimethyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohexyl] acetate has a molecular weight of 462.79 g/mol, XLogP of 7.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4,7a-dimethyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohexyl] acetate is sourced from PubChem (CID 174118544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).