(4S,4aS,7S,8S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one

C18H34O3Si — CID 10336527

IUPAC(4S,4aS,7S,8S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
SMILESC[C@@H]1[C@@H](O)CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CCC(=O)[C@@H]12
InChIInChI=1S/C18H34O3Si/c1-12-13(19)10-11-18(5)15(9-8-14(20)16(12)18)21-22(6,7)17(2,3)4/h12-13,15-16,19H,8-11H2,1-7H3/t12-,13+,15+,16-,18-/m1/s1
InChIKeyVVDYIPRPYOOFJK-JAPAREKCSA-N
MW326.55 g/mol
LogP4.15
Rot. Bonds2

About (4S,4aS,7S,8S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one

(4S,4aS,7S,8S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one (PubChem CID 10336527) has the molecular formula C18H34O3Si and a molecular weight of 326.55 g/mol. Its IUPAC name is (4S,4aS,7S,8S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one.

Molecular Properties

Compound Name(4S,4aS,7S,8S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
PubChem CID10336527
Molecular FormulaC18H34O3Si
Molecular Weight326.55 g/mol
Exact Mass326.23
IUPAC Name(4S,4aS,7S,8S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
SMILESC[C@@H]1[C@@H](O)CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CCC(=O)[C@@H]12
InChIInChI=1S/C18H34O3Si/c1-12-13(19)10-11-18(5)15(9-8-14(20)16(12)18)21-22(6,7)17(2,3)4/h12-13,15-16,19H,8-11H2,1-7H3/t12-,13+,15+,16-,18-/m1/s1
InChIKeyVVDYIPRPYOOFJK-JAPAREKCSA-N
XLogP4.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.55
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4S,4aS,7S,8S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,7S,8S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one?
The IUPAC name of (4S,4aS,7S,8S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one (CID 10336527) is (4S,4aS,7S,8S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one.
What is the SMILES notation for (4S,4aS,7S,8S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one?
The canonical SMILES for (4S,4aS,7S,8S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one is C[C@@H]1[C@@H](O)CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CCC(=O)[C@@H]12.
What is the InChIKey of (4S,4aS,7S,8S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one?
The InChIKey is VVDYIPRPYOOFJK-JAPAREKCSA-N. The full InChI is InChI=1S/C18H34O3Si/c1-12-13(19)10-11-18(5)15(9-8-14(20)16(12)18)21-22(6,7)17(2,3)4/h12-13,15-16,19H,8-11H2,1-7H3/t12-,13+,15+,16-,18-/m1/s1.
What are the key properties of (4S,4aS,7S,8S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one?
(4S,4aS,7S,8S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one has a molecular weight of 326.55 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,7S,8S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one is sourced from PubChem (CID 10336527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).