(3R,4R,4aR,8aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-hydroxy-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydronaphthalen-1-one

C22H42O3Si — CID 125113896

IUPAC(3R,4R,4aR,8aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-hydroxy-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydronaphthalen-1-one
SMILESCC1(C)CCC[C@]2(C)[C@@H](CCO[Si](C)(C)C(C)(C)C)[C@](C)(O)CC(=O)[C@@H]12
InChIInChI=1S/C22H42O3Si/c1-19(2,3)26(8,9)25-14-11-17-21(6)13-10-12-20(4,5)18(21)16(23)15-22(17,7)24/h17-18,24H,10-15H2,1-9H3/t17-,18+,21-,22-/m1/s1
InChIKeyQIURQIHESFSKQO-GMQQQROESA-N
MW382.66 g/mol
LogP5.57
Rot. Bonds4

About (3R,4R,4aR,8aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-hydroxy-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydronaphthalen-1-one

(3R,4R,4aR,8aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-hydroxy-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydronaphthalen-1-one (PubChem CID 125113896) has the molecular formula C22H42O3Si and a molecular weight of 382.66 g/mol. Its IUPAC name is (3R,4R,4aR,8aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-hydroxy-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydronaphthalen-1-one.

Molecular Properties

Compound Name(3R,4R,4aR,8aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-hydroxy-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydronaphthalen-1-one
PubChem CID125113896
Molecular FormulaC22H42O3Si
Molecular Weight382.66 g/mol
Exact Mass382.29
IUPAC Name(3R,4R,4aR,8aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-hydroxy-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydronaphthalen-1-one
SMILESCC1(C)CCC[C@]2(C)[C@@H](CCO[Si](C)(C)C(C)(C)C)[C@](C)(O)CC(=O)[C@@H]12
InChIInChI=1S/C22H42O3Si/c1-19(2,3)26(8,9)25-14-11-17-21(6)13-10-12-20(4,5)18(21)16(23)15-22(17,7)24/h17-18,24H,10-15H2,1-9H3/t17-,18+,21-,22-/m1/s1
InChIKeyQIURQIHESFSKQO-GMQQQROESA-N
XLogP5.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.66
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R,4R,4aR,8aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-hydroxy-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydronaphthalen-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,4aR,8aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-hydroxy-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydronaphthalen-1-one?
The IUPAC name of (3R,4R,4aR,8aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-hydroxy-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydronaphthalen-1-one (CID 125113896) is (3R,4R,4aR,8aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-hydroxy-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydronaphthalen-1-one.
What is the SMILES notation for (3R,4R,4aR,8aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-hydroxy-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydronaphthalen-1-one?
The canonical SMILES for (3R,4R,4aR,8aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-hydroxy-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydronaphthalen-1-one is CC1(C)CCC[C@]2(C)[C@@H](CCO[Si](C)(C)C(C)(C)C)[C@](C)(O)CC(=O)[C@@H]12.
What is the InChIKey of (3R,4R,4aR,8aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-hydroxy-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydronaphthalen-1-one?
The InChIKey is QIURQIHESFSKQO-GMQQQROESA-N. The full InChI is InChI=1S/C22H42O3Si/c1-19(2,3)26(8,9)25-14-11-17-21(6)13-10-12-20(4,5)18(21)16(23)15-22(17,7)24/h17-18,24H,10-15H2,1-9H3/t17-,18+,21-,22-/m1/s1.
What are the key properties of (3R,4R,4aR,8aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-hydroxy-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydronaphthalen-1-one?
(3R,4R,4aR,8aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-hydroxy-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydronaphthalen-1-one has a molecular weight of 382.66 g/mol, XLogP of 5.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,4aR,8aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-hydroxy-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydronaphthalen-1-one is sourced from PubChem (CID 125113896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).