(4R,5aS,6S,7R,9aR,9bS)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-7,9b-dimethyl-4,5,5a,6,7,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-2-one

C21H36O3Si — CID 139183451

IUPAC(4R,5aS,6S,7R,9aR,9bS)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-7,9b-dimethyl-4,5,5a,6,7,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-2-one
SMILESC[C@@H]1CC[C@@H]2[C@H](C[C@@H](O[Si](C)(C)C(C)(C)C)C3=CC(=O)C[C@]32C)[C@H]1O
InChIInChI=1S/C21H36O3Si/c1-13-8-9-16-15(19(13)23)11-18(24-25(6,7)20(2,3)4)17-10-14(22)12-21(16,17)5/h10,13,15-16,18-19,23H,8-9,11-12H2,1-7H3/t13-,15+,16-,18-,19+,21+/m1/s1
InChIKeyJOLZHFBDWUDIKQ-GDOOGSDCSA-N
MW364.60 g/mol
LogP4.71
Rot. Bonds2

About (4R,5aS,6S,7R,9aR,9bS)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-7,9b-dimethyl-4,5,5a,6,7,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-2-one

(4R,5aS,6S,7R,9aR,9bS)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-7,9b-dimethyl-4,5,5a,6,7,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-2-one (PubChem CID 139183451) has the molecular formula C21H36O3Si and a molecular weight of 364.60 g/mol. Its IUPAC name is (4R,5aS,6S,7R,9aR,9bS)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-7,9b-dimethyl-4,5,5a,6,7,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-2-one.

Molecular Properties

Compound Name(4R,5aS,6S,7R,9aR,9bS)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-7,9b-dimethyl-4,5,5a,6,7,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-2-one
PubChem CID139183451
Molecular FormulaC21H36O3Si
Molecular Weight364.60 g/mol
Exact Mass364.24
IUPAC Name(4R,5aS,6S,7R,9aR,9bS)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-7,9b-dimethyl-4,5,5a,6,7,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-2-one
SMILESC[C@@H]1CC[C@@H]2[C@H](C[C@@H](O[Si](C)(C)C(C)(C)C)C3=CC(=O)C[C@]32C)[C@H]1O
InChIInChI=1S/C21H36O3Si/c1-13-8-9-16-15(19(13)23)11-18(24-25(6,7)20(2,3)4)17-10-14(22)12-21(16,17)5/h10,13,15-16,18-19,23H,8-9,11-12H2,1-7H3/t13-,15+,16-,18-,19+,21+/m1/s1
InChIKeyJOLZHFBDWUDIKQ-GDOOGSDCSA-N
XLogP4.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.60
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4R,5aS,6S,7R,9aR,9bS)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-7,9b-dimethyl-4,5,5a,6,7,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5aS,6S,7R,9aR,9bS)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-7,9b-dimethyl-4,5,5a,6,7,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-2-one?
The IUPAC name of (4R,5aS,6S,7R,9aR,9bS)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-7,9b-dimethyl-4,5,5a,6,7,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-2-one (CID 139183451) is (4R,5aS,6S,7R,9aR,9bS)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-7,9b-dimethyl-4,5,5a,6,7,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-2-one.
What is the SMILES notation for (4R,5aS,6S,7R,9aR,9bS)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-7,9b-dimethyl-4,5,5a,6,7,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-2-one?
The canonical SMILES for (4R,5aS,6S,7R,9aR,9bS)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-7,9b-dimethyl-4,5,5a,6,7,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-2-one is C[C@@H]1CC[C@@H]2[C@H](C[C@@H](O[Si](C)(C)C(C)(C)C)C3=CC(=O)C[C@]32C)[C@H]1O.
What is the InChIKey of (4R,5aS,6S,7R,9aR,9bS)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-7,9b-dimethyl-4,5,5a,6,7,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-2-one?
The InChIKey is JOLZHFBDWUDIKQ-GDOOGSDCSA-N. The full InChI is InChI=1S/C21H36O3Si/c1-13-8-9-16-15(19(13)23)11-18(24-25(6,7)20(2,3)4)17-10-14(22)12-21(16,17)5/h10,13,15-16,18-19,23H,8-9,11-12H2,1-7H3/t13-,15+,16-,18-,19+,21+/m1/s1.
What are the key properties of (4R,5aS,6S,7R,9aR,9bS)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-7,9b-dimethyl-4,5,5a,6,7,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-2-one?
(4R,5aS,6S,7R,9aR,9bS)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-7,9b-dimethyl-4,5,5a,6,7,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-2-one has a molecular weight of 364.60 g/mol, XLogP of 4.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5aS,6S,7R,9aR,9bS)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-7,9b-dimethyl-4,5,5a,6,7,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-2-one is sourced from PubChem (CID 139183451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).