methyl (3S,3aS,7aS)-3-[tert-butyl(dimethyl)silyl]oxy-3a-ethyl-6-hydroxy-1,2,3,4,7,7a-hexahydroindene-5-carboxylate

C19H34O4Si — CID 54686645

IUPACmethyl (3S,3aS,7aS)-3-[tert-butyl(dimethyl)silyl]oxy-3a-ethyl-6-hydroxy-1,2,3,4,7,7a-hexahydroindene-5-carboxylate
SMILESCC[C@]12CC(C(=O)OC)=C(O)C[C@@H]1CC[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H34O4Si/c1-8-19-12-14(17(21)22-5)15(20)11-13(19)9-10-16(19)23-24(6,7)18(2,3)4/h13,16,20H,8-12H2,1-7H3/t13-,16-,19-/m0/s1
InChIKeyCUSNZIUELBDVRM-AXHNFQJDSA-N
MW354.56 g/mol
LogP4.96
Rot. Bonds4

About methyl (3S,3aS,7aS)-3-[tert-butyl(dimethyl)silyl]oxy-3a-ethyl-6-hydroxy-1,2,3,4,7,7a-hexahydroindene-5-carboxylate

methyl (3S,3aS,7aS)-3-[tert-butyl(dimethyl)silyl]oxy-3a-ethyl-6-hydroxy-1,2,3,4,7,7a-hexahydroindene-5-carboxylate (PubChem CID 54686645) has the molecular formula C19H34O4Si and a molecular weight of 354.56 g/mol. Its IUPAC name is methyl (3S,3aS,7aS)-3-[tert-butyl(dimethyl)silyl]oxy-3a-ethyl-6-hydroxy-1,2,3,4,7,7a-hexahydroindene-5-carboxylate.

Molecular Properties

Compound Namemethyl (3S,3aS,7aS)-3-[tert-butyl(dimethyl)silyl]oxy-3a-ethyl-6-hydroxy-1,2,3,4,7,7a-hexahydroindene-5-carboxylate
PubChem CID54686645
Molecular FormulaC19H34O4Si
Molecular Weight354.56 g/mol
Exact Mass354.22
IUPAC Namemethyl (3S,3aS,7aS)-3-[tert-butyl(dimethyl)silyl]oxy-3a-ethyl-6-hydroxy-1,2,3,4,7,7a-hexahydroindene-5-carboxylate
SMILESCC[C@]12CC(C(=O)OC)=C(O)C[C@@H]1CC[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H34O4Si/c1-8-19-12-14(17(21)22-5)15(20)11-13(19)9-10-16(19)23-24(6,7)18(2,3)4/h13,16,20H,8-12H2,1-7H3/t13-,16-,19-/m0/s1
InChIKeyCUSNZIUELBDVRM-AXHNFQJDSA-N
XLogP4.96
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.56
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,3aS,7aS)-3-[tert-butyl(dimethyl)silyl]oxy-3a-ethyl-6-hydroxy-1,2,3,4,7,7a-hexahydroindene-5-carboxylate?
The IUPAC name of methyl (3S,3aS,7aS)-3-[tert-butyl(dimethyl)silyl]oxy-3a-ethyl-6-hydroxy-1,2,3,4,7,7a-hexahydroindene-5-carboxylate (CID 54686645) is methyl (3S,3aS,7aS)-3-[tert-butyl(dimethyl)silyl]oxy-3a-ethyl-6-hydroxy-1,2,3,4,7,7a-hexahydroindene-5-carboxylate.
What is the SMILES notation for methyl (3S,3aS,7aS)-3-[tert-butyl(dimethyl)silyl]oxy-3a-ethyl-6-hydroxy-1,2,3,4,7,7a-hexahydroindene-5-carboxylate?
The canonical SMILES for methyl (3S,3aS,7aS)-3-[tert-butyl(dimethyl)silyl]oxy-3a-ethyl-6-hydroxy-1,2,3,4,7,7a-hexahydroindene-5-carboxylate is CC[C@]12CC(C(=O)OC)=C(O)C[C@@H]1CC[C@@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (3S,3aS,7aS)-3-[tert-butyl(dimethyl)silyl]oxy-3a-ethyl-6-hydroxy-1,2,3,4,7,7a-hexahydroindene-5-carboxylate?
The InChIKey is CUSNZIUELBDVRM-AXHNFQJDSA-N. The full InChI is InChI=1S/C19H34O4Si/c1-8-19-12-14(17(21)22-5)15(20)11-13(19)9-10-16(19)23-24(6,7)18(2,3)4/h13,16,20H,8-12H2,1-7H3/t13-,16-,19-/m0/s1.
What are the key properties of methyl (3S,3aS,7aS)-3-[tert-butyl(dimethyl)silyl]oxy-3a-ethyl-6-hydroxy-1,2,3,4,7,7a-hexahydroindene-5-carboxylate?
methyl (3S,3aS,7aS)-3-[tert-butyl(dimethyl)silyl]oxy-3a-ethyl-6-hydroxy-1,2,3,4,7,7a-hexahydroindene-5-carboxylate has a molecular weight of 354.56 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,3aS,7aS)-3-[tert-butyl(dimethyl)silyl]oxy-3a-ethyl-6-hydroxy-1,2,3,4,7,7a-hexahydroindene-5-carboxylate is sourced from PubChem (CID 54686645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).