(1R,4S,4aS,7S,8S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1,4a,8-trimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1,7-diol

C19H38O3Si — CID 10246797

IUPAC(1R,4S,4aS,7S,8S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1,4a,8-trimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1,7-diol
SMILESC[C@@H]1[C@@H](O)CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@](C)(O)[C@@H]12
InChIInChI=1S/C19H38O3Si/c1-13-14(20)9-11-18(5)15(10-12-19(6,21)16(13)18)22-23(7,8)17(2,3)4/h13-16,20-21H,9-12H2,1-8H3/t13-,14+,15+,16+,18-,19-/m1/s1
InChIKeyOWFIJPCKUOYCNJ-DYIPZHMLSA-N
MW342.60 g/mol
LogP4.33
Rot. Bonds2

About (1R,4S,4aS,7S,8S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1,4a,8-trimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1,7-diol

(1R,4S,4aS,7S,8S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1,4a,8-trimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1,7-diol (PubChem CID 10246797) has the molecular formula C19H38O3Si and a molecular weight of 342.60 g/mol. Its IUPAC name is (1R,4S,4aS,7S,8S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1,4a,8-trimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1,7-diol.

Molecular Properties

Compound Name(1R,4S,4aS,7S,8S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1,4a,8-trimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1,7-diol
PubChem CID10246797
Molecular FormulaC19H38O3Si
Molecular Weight342.60 g/mol
Exact Mass342.26
IUPAC Name(1R,4S,4aS,7S,8S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1,4a,8-trimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1,7-diol
SMILESC[C@@H]1[C@@H](O)CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@](C)(O)[C@@H]12
InChIInChI=1S/C19H38O3Si/c1-13-14(20)9-11-18(5)15(10-12-19(6,21)16(13)18)22-23(7,8)17(2,3)4/h13-16,20-21H,9-12H2,1-8H3/t13-,14+,15+,16+,18-,19-/m1/s1
InChIKeyOWFIJPCKUOYCNJ-DYIPZHMLSA-N
XLogP4.33
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.60
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,4S,4aS,7S,8S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1,4a,8-trimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1,7-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,4aS,7S,8S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1,4a,8-trimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1,7-diol?
The IUPAC name of (1R,4S,4aS,7S,8S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1,4a,8-trimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1,7-diol (CID 10246797) is (1R,4S,4aS,7S,8S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1,4a,8-trimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1,7-diol.
What is the SMILES notation for (1R,4S,4aS,7S,8S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1,4a,8-trimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1,7-diol?
The canonical SMILES for (1R,4S,4aS,7S,8S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1,4a,8-trimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1,7-diol is C[C@@H]1[C@@H](O)CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@](C)(O)[C@@H]12.
What is the InChIKey of (1R,4S,4aS,7S,8S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1,4a,8-trimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1,7-diol?
The InChIKey is OWFIJPCKUOYCNJ-DYIPZHMLSA-N. The full InChI is InChI=1S/C19H38O3Si/c1-13-14(20)9-11-18(5)15(10-12-19(6,21)16(13)18)22-23(7,8)17(2,3)4/h13-16,20-21H,9-12H2,1-8H3/t13-,14+,15+,16+,18-,19-/m1/s1.
What are the key properties of (1R,4S,4aS,7S,8S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1,4a,8-trimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1,7-diol?
(1R,4S,4aS,7S,8S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1,4a,8-trimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1,7-diol has a molecular weight of 342.60 g/mol, XLogP of 4.33, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,4aS,7S,8S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1,4a,8-trimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1,7-diol is sourced from PubChem (CID 10246797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).