(1aR,3R,4R,4aR,7R,7aR,7bR)-3-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethyl-1a-propan-2-yl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-4-ol

C21H40O3Si — CID 159331032

IUPAC(1aR,3R,4R,4aR,7R,7aR,7bR)-3-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethyl-1a-propan-2-yl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-4-ol
SMILESCC(C)[C@]12C[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C)(O)[C@@H]3CC[C@@H](C)[C@H]3[C@H]1O2
InChIInChI=1S/C21H40O3Si/c1-13(2)21-12-16(24-25(8,9)19(4,5)6)20(7,22)15-11-10-14(3)17(15)18(21)23-21/h13-18,22H,10-12H2,1-9H3/t14-,15-,16-,17-,18-,20-,21-/m1/s1
InChIKeyAKXTVZDTULKIQU-KWVZFDLSSA-N
MW368.63 g/mol
LogP4.99
Rot. Bonds3

About (1aR,3R,4R,4aR,7R,7aR,7bR)-3-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethyl-1a-propan-2-yl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-4-ol

(1aR,3R,4R,4aR,7R,7aR,7bR)-3-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethyl-1a-propan-2-yl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-4-ol (PubChem CID 159331032) has the molecular formula C21H40O3Si and a molecular weight of 368.63 g/mol. Its IUPAC name is (1aR,3R,4R,4aR,7R,7aR,7bR)-3-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethyl-1a-propan-2-yl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-4-ol.

Molecular Properties

Compound Name(1aR,3R,4R,4aR,7R,7aR,7bR)-3-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethyl-1a-propan-2-yl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-4-ol
PubChem CID159331032
Molecular FormulaC21H40O3Si
Molecular Weight368.63 g/mol
Exact Mass368.27
IUPAC Name(1aR,3R,4R,4aR,7R,7aR,7bR)-3-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethyl-1a-propan-2-yl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-4-ol
SMILESCC(C)[C@]12C[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C)(O)[C@@H]3CC[C@@H](C)[C@H]3[C@H]1O2
InChIInChI=1S/C21H40O3Si/c1-13(2)21-12-16(24-25(8,9)19(4,5)6)20(7,22)15-11-10-14(3)17(15)18(21)23-21/h13-18,22H,10-12H2,1-9H3/t14-,15-,16-,17-,18-,20-,21-/m1/s1
InChIKeyAKXTVZDTULKIQU-KWVZFDLSSA-N
XLogP4.99
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.63
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1aR,3R,4R,4aR,7R,7aR,7bR)-3-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethyl-1a-propan-2-yl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-4-ol with MolForge

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Related Compounds

(1aS,3R,4S,4aR,7R,7aR,7bS)-3-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethyl-1a-propan-2-yl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-4-ol
CID 53349038
[(1aR,4R,4aS,7S,7aS,7bR)-4-hydroxy-4,7-dimethyl-1a-propan-2-yl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-3-yl] 2-[tert-butyl(dimethyl)silyl]oxyacetate
CID 135022294
(1aR,3R,4aR,7R,7aR,7bR)-3-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethyl-1a-propan-2-yl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-4-ol
CID 89981274
(4aR,7aR,7bR)-3-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethyl-1a-propan-2-yl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-4-ol
CID 89982432
[(1aR,3S,4R,4aS,7S,7aS,7bR)-4-hydroxy-4,7-dimethyl-1a-propan-2-yl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-3-yl] 2-[tert-butyl(dimethyl)silyl]oxyacetate
CID 44603806
(1aS,3R,4S,4aR,7R,7aR,7bS)-4,7-dimethyl-1a-propan-2-yl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxirene-3,4-diol
CID 71499914

Frequently Asked Questions

What is the IUPAC name of (1aR,3R,4R,4aR,7R,7aR,7bR)-3-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethyl-1a-propan-2-yl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-4-ol?
The IUPAC name of (1aR,3R,4R,4aR,7R,7aR,7bR)-3-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethyl-1a-propan-2-yl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-4-ol (CID 159331032) is (1aR,3R,4R,4aR,7R,7aR,7bR)-3-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethyl-1a-propan-2-yl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-4-ol.
What is the SMILES notation for (1aR,3R,4R,4aR,7R,7aR,7bR)-3-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethyl-1a-propan-2-yl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-4-ol?
The canonical SMILES for (1aR,3R,4R,4aR,7R,7aR,7bR)-3-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethyl-1a-propan-2-yl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-4-ol is CC(C)[C@]12C[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C)(O)[C@@H]3CC[C@@H](C)[C@H]3[C@H]1O2.
What is the InChIKey of (1aR,3R,4R,4aR,7R,7aR,7bR)-3-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethyl-1a-propan-2-yl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-4-ol?
The InChIKey is AKXTVZDTULKIQU-KWVZFDLSSA-N. The full InChI is InChI=1S/C21H40O3Si/c1-13(2)21-12-16(24-25(8,9)19(4,5)6)20(7,22)15-11-10-14(3)17(15)18(21)23-21/h13-18,22H,10-12H2,1-9H3/t14-,15-,16-,17-,18-,20-,21-/m1/s1.
What are the key properties of (1aR,3R,4R,4aR,7R,7aR,7bR)-3-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethyl-1a-propan-2-yl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-4-ol?
(1aR,3R,4R,4aR,7R,7aR,7bR)-3-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethyl-1a-propan-2-yl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-4-ol has a molecular weight of 368.63 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,3R,4R,4aR,7R,7aR,7bR)-3-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethyl-1a-propan-2-yl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-4-ol is sourced from PubChem (CID 159331032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).