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

C21H40O2Si — CID 11024605

IUPAC(1aS,4R,4aR,6S,7S,7aS,7bR)-6-[tert-butyl(dimethyl)silyl]oxy-1,1,4,7-tetramethyl-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(C)C
InChIInChI=1S/C21H40O2Si/c1-13-16(23-24(8,9)19(2,3)4)12-15-17(13)18-14(20(18,5)6)10-11-21(15,7)22/h13-18,22H,10-12H2,1-9H3/t13-,14+,15-,16+,17+,18+,21-/m1/s1
InChIKeyGFSRWXNCRGPZBI-YRXFDDPBSA-N
MW352.64 g/mol
LogP5.47
Rot. Bonds2

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

(1aS,4R,4aR,6S,7S,7aS,7bR)-6-[tert-butyl(dimethyl)silyl]oxy-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol (PubChem CID 11024605) has the molecular formula C21H40O2Si and a molecular weight of 352.64 g/mol. Its IUPAC name is (1aS,4R,4aR,6S,7S,7aS,7bR)-6-[tert-butyl(dimethyl)silyl]oxy-1,1,4,7-tetramethyl-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)-6-[tert-butyl(dimethyl)silyl]oxy-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol
PubChem CID11024605
Molecular FormulaC21H40O2Si
Molecular Weight352.64 g/mol
Exact Mass352.28
IUPAC Name(1aS,4R,4aR,6S,7S,7aS,7bR)-6-[tert-butyl(dimethyl)silyl]oxy-1,1,4,7-tetramethyl-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(C)C
InChIInChI=1S/C21H40O2Si/c1-13-16(23-24(8,9)19(2,3)4)12-15-17(13)18-14(20(18,5)6)10-11-21(15,7)22/h13-18,22H,10-12H2,1-9H3/t13-,14+,15-,16+,17+,18+,21-/m1/s1
InChIKeyGFSRWXNCRGPZBI-YRXFDDPBSA-N
XLogP5.47
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.64
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1aS,4R,4aR,6S,7S,7aS,7bR)-6-[tert-butyl(dimethyl)silyl]oxy-1,1,4,7-tetramethyl-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)-6-[tert-butyl(dimethyl)silyl]oxy-1,1,4,7-tetramethyl-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)-6-[tert-butyl(dimethyl)silyl]oxy-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol (CID 11024605) is (1aS,4R,4aR,6S,7S,7aS,7bR)-6-[tert-butyl(dimethyl)silyl]oxy-1,1,4,7-tetramethyl-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)-6-[tert-butyl(dimethyl)silyl]oxy-1,1,4,7-tetramethyl-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)-6-[tert-butyl(dimethyl)silyl]oxy-1,1,4,7-tetramethyl-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(C)C.
What is the InChIKey of (1aS,4R,4aR,6S,7S,7aS,7bR)-6-[tert-butyl(dimethyl)silyl]oxy-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol?
The InChIKey is GFSRWXNCRGPZBI-YRXFDDPBSA-N. The full InChI is InChI=1S/C21H40O2Si/c1-13-16(23-24(8,9)19(2,3)4)12-15-17(13)18-14(20(18,5)6)10-11-21(15,7)22/h13-18,22H,10-12H2,1-9H3/t13-,14+,15-,16+,17+,18+,21-/m1/s1.
What are the key properties of (1aS,4R,4aR,6S,7S,7aS,7bR)-6-[tert-butyl(dimethyl)silyl]oxy-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol?
(1aS,4R,4aR,6S,7S,7aS,7bR)-6-[tert-butyl(dimethyl)silyl]oxy-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol has a molecular weight of 352.64 g/mol, XLogP of 5.47, 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)-6-[tert-butyl(dimethyl)silyl]oxy-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol is sourced from PubChem (CID 11024605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).