(1aS,4R,4aR,6S,7S,7aS,7bR)-1,1-dibromo-6-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol

C19H34Br2O2Si — CID 11730549

IUPAC(1aS,4R,4aR,6S,7S,7aS,7bR)-1,1-dibromo-6-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol
SMILESC[C@H]1[C@@H]2[C@@H]3[C@H](CC[C@@](C)(O)[C@@H]2C[C@@H]1O[Si](C)(C)C(C)(C)C)C3(Br)Br
InChIInChI=1S/C19H34Br2O2Si/c1-11-14(23-24(6,7)17(2,3)4)10-13-15(11)16-12(19(16,20)21)8-9-18(13,5)22/h11-16,22H,8-10H2,1-7H3/t11-,12+,13-,14+,15+,16+,18-/m1/s1
InChIKeyMOPWBBVTKDVLCV-JTVRATAZSA-N
MW482.37 g/mol
LogP5.93
Rot. Bonds2

About (1aS,4R,4aR,6S,7S,7aS,7bR)-1,1-dibromo-6-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol

(1aS,4R,4aR,6S,7S,7aS,7bR)-1,1-dibromo-6-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol (PubChem CID 11730549) has the molecular formula C19H34Br2O2Si and a molecular weight of 482.37 g/mol. Its IUPAC name is (1aS,4R,4aR,6S,7S,7aS,7bR)-1,1-dibromo-6-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol.

Molecular Properties

Compound Name(1aS,4R,4aR,6S,7S,7aS,7bR)-1,1-dibromo-6-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol
PubChem CID11730549
Molecular FormulaC19H34Br2O2Si
Molecular Weight482.37 g/mol
Exact Mass480.07
IUPAC Name(1aS,4R,4aR,6S,7S,7aS,7bR)-1,1-dibromo-6-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol
SMILESC[C@H]1[C@@H]2[C@@H]3[C@H](CC[C@@](C)(O)[C@@H]2C[C@@H]1O[Si](C)(C)C(C)(C)C)C3(Br)Br
InChIInChI=1S/C19H34Br2O2Si/c1-11-14(23-24(6,7)17(2,3)4)10-13-15(11)16-12(19(16,20)21)8-9-18(13,5)22/h11-16,22H,8-10H2,1-7H3/t11-,12+,13-,14+,15+,16+,18-/m1/s1
InChIKeyMOPWBBVTKDVLCV-JTVRATAZSA-N
XLogP5.93
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.37
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1aS,4R,4aR,6S,7S,7aS,7bR)-1,1-dibromo-6-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1aS,4R,4aR,6S,7S,7aS,7bR)-1,1-dibromo-6-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol?
The IUPAC name of (1aS,4R,4aR,6S,7S,7aS,7bR)-1,1-dibromo-6-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol (CID 11730549) is (1aS,4R,4aR,6S,7S,7aS,7bR)-1,1-dibromo-6-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol.
What is the SMILES notation for (1aS,4R,4aR,6S,7S,7aS,7bR)-1,1-dibromo-6-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol?
The canonical SMILES for (1aS,4R,4aR,6S,7S,7aS,7bR)-1,1-dibromo-6-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol is C[C@H]1[C@@H]2[C@@H]3[C@H](CC[C@@](C)(O)[C@@H]2C[C@@H]1O[Si](C)(C)C(C)(C)C)C3(Br)Br.
What is the InChIKey of (1aS,4R,4aR,6S,7S,7aS,7bR)-1,1-dibromo-6-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol?
The InChIKey is MOPWBBVTKDVLCV-JTVRATAZSA-N. The full InChI is InChI=1S/C19H34Br2O2Si/c1-11-14(23-24(6,7)17(2,3)4)10-13-15(11)16-12(19(16,20)21)8-9-18(13,5)22/h11-16,22H,8-10H2,1-7H3/t11-,12+,13-,14+,15+,16+,18-/m1/s1.
What are the key properties of (1aS,4R,4aR,6S,7S,7aS,7bR)-1,1-dibromo-6-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol?
(1aS,4R,4aR,6S,7S,7aS,7bR)-1,1-dibromo-6-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol has a molecular weight of 482.37 g/mol, XLogP of 5.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,4R,4aR,6S,7S,7aS,7bR)-1,1-dibromo-6-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol is sourced from PubChem (CID 11730549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).