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

C18H34O4Si — CID 58379412

IUPACmethyl (1S,3aS,4S,5S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](O)CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]12
InChIInChI=1S/C18H34O4Si/c1-17(2,3)23(6,7)22-14-9-8-12-15(16(20)21-5)13(19)10-11-18(12,14)4/h12-15,19H,8-11H2,1-7H3/t12-,13-,14-,15-,18-/m0/s1
InChIKeyMDXLGJHANBOERP-PQKJENKHSA-N
MW342.55 g/mol
LogP3.74
Rot. Bonds3

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

methyl (1S,3aS,4S,5S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate (PubChem CID 58379412) has the molecular formula C18H34O4Si and a molecular weight of 342.55 g/mol. Its IUPAC name is methyl (1S,3aS,4S,5S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3aS,4S,5S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate
PubChem CID58379412
Molecular FormulaC18H34O4Si
Molecular Weight342.55 g/mol
Exact Mass342.22
IUPAC Namemethyl (1S,3aS,4S,5S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](O)CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]12
InChIInChI=1S/C18H34O4Si/c1-17(2,3)23(6,7)22-14-9-8-12-15(16(20)21-5)13(19)10-11-18(12,14)4/h12-15,19H,8-11H2,1-7H3/t12-,13-,14-,15-,18-/m0/s1
InChIKeyMDXLGJHANBOERP-PQKJENKHSA-N
XLogP3.74
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.55
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3aS,4S,5S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate?
The IUPAC name of methyl (1S,3aS,4S,5S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate (CID 58379412) is methyl (1S,3aS,4S,5S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate.
What is the SMILES notation for methyl (1S,3aS,4S,5S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate?
The canonical SMILES for methyl (1S,3aS,4S,5S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate is COC(=O)[C@@H]1[C@@H](O)CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]12.
What is the InChIKey of methyl (1S,3aS,4S,5S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate?
The InChIKey is MDXLGJHANBOERP-PQKJENKHSA-N. The full InChI is InChI=1S/C18H34O4Si/c1-17(2,3)23(6,7)22-14-9-8-12-15(16(20)21-5)13(19)10-11-18(12,14)4/h12-15,19H,8-11H2,1-7H3/t12-,13-,14-,15-,18-/m0/s1.
What are the key properties of methyl (1S,3aS,4S,5S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate?
methyl (1S,3aS,4S,5S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate has a molecular weight of 342.55 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3aS,4S,5S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate is sourced from PubChem (CID 58379412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).