(2R,4R,4aR,9aR)-4-[tert-butyl(dimethyl)silyl]oxy-4a-hydroxy-2-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-benzo[7]annulen-5-one

C18H34O3Si — CID 102372590

IUPAC(2R,4R,4aR,9aR)-4-[tert-butyl(dimethyl)silyl]oxy-4a-hydroxy-2-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-benzo[7]annulen-5-one
SMILESC[C@@H]1C[C@H]2CCCCC(=O)[C@]2(O)[C@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C18H34O3Si/c1-13-11-14-9-7-8-10-15(19)18(14,20)16(12-13)21-22(5,6)17(2,3)4/h13-14,16,20H,7-12H2,1-6H3/t13-,14-,16-,18+/m1/s1
InChIKeyIABIZDRULOLSDH-SZXPJGKVSA-N
MW326.55 g/mol
LogP4.30
Rot. Bonds2

About (2R,4R,4aR,9aR)-4-[tert-butyl(dimethyl)silyl]oxy-4a-hydroxy-2-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-benzo[7]annulen-5-one

(2R,4R,4aR,9aR)-4-[tert-butyl(dimethyl)silyl]oxy-4a-hydroxy-2-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-benzo[7]annulen-5-one (PubChem CID 102372590) has the molecular formula C18H34O3Si and a molecular weight of 326.55 g/mol. Its IUPAC name is (2R,4R,4aR,9aR)-4-[tert-butyl(dimethyl)silyl]oxy-4a-hydroxy-2-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-benzo[7]annulen-5-one.

Molecular Properties

Compound Name(2R,4R,4aR,9aR)-4-[tert-butyl(dimethyl)silyl]oxy-4a-hydroxy-2-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-benzo[7]annulen-5-one
PubChem CID102372590
Molecular FormulaC18H34O3Si
Molecular Weight326.55 g/mol
Exact Mass326.23
IUPAC Name(2R,4R,4aR,9aR)-4-[tert-butyl(dimethyl)silyl]oxy-4a-hydroxy-2-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-benzo[7]annulen-5-one
SMILESC[C@@H]1C[C@H]2CCCCC(=O)[C@]2(O)[C@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C18H34O3Si/c1-13-11-14-9-7-8-10-15(19)18(14,20)16(12-13)21-22(5,6)17(2,3)4/h13-14,16,20H,7-12H2,1-6H3/t13-,14-,16-,18+/m1/s1
InChIKeyIABIZDRULOLSDH-SZXPJGKVSA-N
XLogP4.30
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 ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,4R,4aR,9aR)-4-[tert-butyl(dimethyl)silyl]oxy-4a-hydroxy-2-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-benzo[7]annulen-5-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,4aR,9aR)-4-[tert-butyl(dimethyl)silyl]oxy-4a-hydroxy-2-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-benzo[7]annulen-5-one?
The IUPAC name of (2R,4R,4aR,9aR)-4-[tert-butyl(dimethyl)silyl]oxy-4a-hydroxy-2-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-benzo[7]annulen-5-one (CID 102372590) is (2R,4R,4aR,9aR)-4-[tert-butyl(dimethyl)silyl]oxy-4a-hydroxy-2-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-benzo[7]annulen-5-one.
What is the SMILES notation for (2R,4R,4aR,9aR)-4-[tert-butyl(dimethyl)silyl]oxy-4a-hydroxy-2-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-benzo[7]annulen-5-one?
The canonical SMILES for (2R,4R,4aR,9aR)-4-[tert-butyl(dimethyl)silyl]oxy-4a-hydroxy-2-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-benzo[7]annulen-5-one is C[C@@H]1C[C@H]2CCCCC(=O)[C@]2(O)[C@H](O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of (2R,4R,4aR,9aR)-4-[tert-butyl(dimethyl)silyl]oxy-4a-hydroxy-2-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-benzo[7]annulen-5-one?
The InChIKey is IABIZDRULOLSDH-SZXPJGKVSA-N. The full InChI is InChI=1S/C18H34O3Si/c1-13-11-14-9-7-8-10-15(19)18(14,20)16(12-13)21-22(5,6)17(2,3)4/h13-14,16,20H,7-12H2,1-6H3/t13-,14-,16-,18+/m1/s1.
What are the key properties of (2R,4R,4aR,9aR)-4-[tert-butyl(dimethyl)silyl]oxy-4a-hydroxy-2-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-benzo[7]annulen-5-one?
(2R,4R,4aR,9aR)-4-[tert-butyl(dimethyl)silyl]oxy-4a-hydroxy-2-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-benzo[7]annulen-5-one has a molecular weight of 326.55 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,4aR,9aR)-4-[tert-butyl(dimethyl)silyl]oxy-4a-hydroxy-2-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-benzo[7]annulen-5-one is sourced from PubChem (CID 102372590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).