(2R,3R,3aS,8S,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one

C18H34O2Si — CID 10244907

IUPAC(2R,3R,3aS,8S,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one
SMILESC[C@@H]1[C@H]2C(=O)CCC[C@H](C)[C@@H]2C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H34O2Si/c1-12-9-8-10-15(19)17-13(2)16(11-14(12)17)20-21(6,7)18(3,4)5/h12-14,16-17H,8-11H2,1-7H3/t12-,13-,14-,16+,17+/m0/s1
InChIKeyRIGQZEVGISSQNB-WLRQEKSISA-N
MW310.55 g/mol
LogP5.04
Rot. Bonds2

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

(2R,3R,3aS,8S,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one (PubChem CID 10244907) has the molecular formula C18H34O2Si and a molecular weight of 310.55 g/mol. Its IUPAC name is (2R,3R,3aS,8S,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one.

Molecular Properties

Compound Name(2R,3R,3aS,8S,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one
PubChem CID10244907
Molecular FormulaC18H34O2Si
Molecular Weight310.55 g/mol
Exact Mass310.23
IUPAC Name(2R,3R,3aS,8S,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one
SMILESC[C@@H]1[C@H]2C(=O)CCC[C@H](C)[C@@H]2C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H34O2Si/c1-12-9-8-10-15(19)17-13(2)16(11-14(12)17)20-21(6,7)18(3,4)5/h12-14,16-17H,8-11H2,1-7H3/t12-,13-,14-,16+,17+/m0/s1
InChIKeyRIGQZEVGISSQNB-WLRQEKSISA-N
XLogP5.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.55
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

(3R,3aR,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one
CID 11231781
(1S,12R,13R,15R)-13-[tert-butyl(dimethyl)silyl]oxy-15-propan-2-ylbicyclo[10.2.1]pentadecane-3,14-dione
CID 11475338
(1S,4R,5R,8R,10R)-5-[tert-butyl(dimethyl)silyl]oxytricyclo[6.2.1.04,10]undecan-11-one
CID 53348305
(1R,3aR,7R,8aR)-7-(2-hydroxypropan-2-yl)-1-methyl-1-triethylsilyloxy-2,3,3a,5,6,7,8,8a-octahydroazulen-4-one
CID 166444495
7-Butyl-5-[tert-butyl(dimethyl)silyl]oxybicyclo[2.2.1]heptan-2-one
CID 12537133
ethyl (2R,3R,3aS,8S,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethyl-4-oxo-2,3,3a,5,6,7,8,8a-octahydro-1H-azulene-5-carboxylate
CID 9999983
ethyl (2S,3R,3aS,8S,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethyl-4-oxo-2,3,3a,5,6,7,8,8a-octahydro-1H-azulene-5-carboxylate
CID 10022809
(2S,3R,3aS,7S,7aS)-2-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one
CID 10334756
(2R,3R,3aS,7S,7aS)-2-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one
CID 10357243
(2S,3R,3aS,8S,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one
CID 10470671
(3S,3aS,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3-methyl-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one
CID 10946914
3-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3R)-3-hydroxy-3-methyl-2-propan-2-ylcyclopentyl]octan-1-one
CID 10971355

Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aS,8S,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one?
The IUPAC name of (2R,3R,3aS,8S,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one (CID 10244907) is (2R,3R,3aS,8S,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one.
What is the SMILES notation for (2R,3R,3aS,8S,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one?
The canonical SMILES for (2R,3R,3aS,8S,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one is C[C@@H]1[C@H]2C(=O)CCC[C@H](C)[C@@H]2C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2R,3R,3aS,8S,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one?
The InChIKey is RIGQZEVGISSQNB-WLRQEKSISA-N. The full InChI is InChI=1S/C18H34O2Si/c1-12-9-8-10-15(19)17-13(2)16(11-14(12)17)20-21(6,7)18(3,4)5/h12-14,16-17H,8-11H2,1-7H3/t12-,13-,14-,16+,17+/m0/s1.
What are the key properties of (2R,3R,3aS,8S,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one?
(2R,3R,3aS,8S,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one has a molecular weight of 310.55 g/mol, XLogP of 5.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,3aS,8S,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one is sourced from PubChem (CID 10244907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).