(1R,3aR,7R,8aR)-7-(2-hydroxypropan-2-yl)-1-methyl-1-triethylsilyloxy-2,3,3a,5,6,7,8,8a-octahydroazulen-4-one

C20H38O3Si — CID 166444495

IUPAC(1R,3aR,7R,8aR)-7-(2-hydroxypropan-2-yl)-1-methyl-1-triethylsilyloxy-2,3,3a,5,6,7,8,8a-octahydroazulen-4-one
SMILESCC[Si](CC)(CC)O[C@]1(C)CC[C@H]2C(=O)CC[C@@H](C(C)(C)O)C[C@H]21
InChIInChI=1S/C20H38O3Si/c1-7-24(8-2,9-3)23-20(6)13-12-16-17(20)14-15(19(4,5)22)10-11-18(16)21/h15-17,22H,7-14H2,1-6H3/t15-,16-,17-,20-/m1/s1
InChIKeySCAVQDQIYRLBDV-WOCWXWTJSA-N
MW354.61 g/mol
LogP4.93
Rot. Bonds6

About (1R,3aR,7R,8aR)-7-(2-hydroxypropan-2-yl)-1-methyl-1-triethylsilyloxy-2,3,3a,5,6,7,8,8a-octahydroazulen-4-one

(1R,3aR,7R,8aR)-7-(2-hydroxypropan-2-yl)-1-methyl-1-triethylsilyloxy-2,3,3a,5,6,7,8,8a-octahydroazulen-4-one (PubChem CID 166444495) has the molecular formula C20H38O3Si and a molecular weight of 354.61 g/mol. Its IUPAC name is (1R,3aR,7R,8aR)-7-(2-hydroxypropan-2-yl)-1-methyl-1-triethylsilyloxy-2,3,3a,5,6,7,8,8a-octahydroazulen-4-one.

Molecular Properties

Compound Name(1R,3aR,7R,8aR)-7-(2-hydroxypropan-2-yl)-1-methyl-1-triethylsilyloxy-2,3,3a,5,6,7,8,8a-octahydroazulen-4-one
PubChem CID166444495
Molecular FormulaC20H38O3Si
Molecular Weight354.61 g/mol
Exact Mass354.26
IUPAC Name(1R,3aR,7R,8aR)-7-(2-hydroxypropan-2-yl)-1-methyl-1-triethylsilyloxy-2,3,3a,5,6,7,8,8a-octahydroazulen-4-one
SMILESCC[Si](CC)(CC)O[C@]1(C)CC[C@H]2C(=O)CC[C@@H](C(C)(C)O)C[C@H]21
InChIInChI=1S/C20H38O3Si/c1-7-24(8-2,9-3)23-20(6)13-12-16-17(20)14-15(19(4,5)22)10-11-18(16)21/h15-17,22H,7-14H2,1-6H3/t15-,16-,17-,20-/m1/s1
InChIKeySCAVQDQIYRLBDV-WOCWXWTJSA-N
XLogP4.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.61
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,3aR,7R,8aR)-7-(2-hydroxypropan-2-yl)-1-methyl-1-triethylsilyloxy-2,3,3a,5,6,7,8,8a-octahydroazulen-4-one with MolForge

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Related Compounds

(1S,3aR,7S,8aS)-1-hydroxy-7-(2-hydroxypropan-2-yl)-1-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-4-one
CID 102158596
(1R,3aR,6R,8aR)-1-hydroxy-1,6-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulen-4-one
CID 139255196
(1R,3aS,7R,8aR)-1-hydroxy-7-(2-hydroxypropan-2-yl)-1-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-4-one
CID 166445246
(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
(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,4R,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-methyl-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one
CID 10892352
(3S,3aS,8R,8aS)-3-(1-hydroxyethyl)-8-tri(propan-2-yl)silyloxy-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one
CID 11451491
(3S,3aS,8R,8aS)-3-(1-hydroperoxyethyl)-8-tri(propan-2-yl)silyloxy-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one
CID 12155941
(3S,3aS,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethyl-1,2,3,3a,5,6,7,8a-octahydroazulen-4-one
CID 101543620
1-Hydroxy-7-(2-hydroxypropan-2-yl)-1-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-4-one
CID 162946124
(1R,3aR,7R,8aS)-1-hydroxy-7-(2-hydroxypropan-2-yl)-1-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-4-one
CID 162946125

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,7R,8aR)-7-(2-hydroxypropan-2-yl)-1-methyl-1-triethylsilyloxy-2,3,3a,5,6,7,8,8a-octahydroazulen-4-one?
The IUPAC name of (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) is (1R,3aR,7R,8aR)-7-(2-hydroxypropan-2-yl)-1-methyl-1-triethylsilyloxy-2,3,3a,5,6,7,8,8a-octahydroazulen-4-one.
What is the SMILES notation for (1R,3aR,7R,8aR)-7-(2-hydroxypropan-2-yl)-1-methyl-1-triethylsilyloxy-2,3,3a,5,6,7,8,8a-octahydroazulen-4-one?
The canonical SMILES for (1R,3aR,7R,8aR)-7-(2-hydroxypropan-2-yl)-1-methyl-1-triethylsilyloxy-2,3,3a,5,6,7,8,8a-octahydroazulen-4-one is CC[Si](CC)(CC)O[C@]1(C)CC[C@H]2C(=O)CC[C@@H](C(C)(C)O)C[C@H]21.
What is the InChIKey of (1R,3aR,7R,8aR)-7-(2-hydroxypropan-2-yl)-1-methyl-1-triethylsilyloxy-2,3,3a,5,6,7,8,8a-octahydroazulen-4-one?
The InChIKey is SCAVQDQIYRLBDV-WOCWXWTJSA-N. The full InChI is InChI=1S/C20H38O3Si/c1-7-24(8-2,9-3)23-20(6)13-12-16-17(20)14-15(19(4,5)22)10-11-18(16)21/h15-17,22H,7-14H2,1-6H3/t15-,16-,17-,20-/m1/s1.
What are the key properties of (1R,3aR,7R,8aR)-7-(2-hydroxypropan-2-yl)-1-methyl-1-triethylsilyloxy-2,3,3a,5,6,7,8,8a-octahydroazulen-4-one?
(1R,3aR,7R,8aR)-7-(2-hydroxypropan-2-yl)-1-methyl-1-triethylsilyloxy-2,3,3a,5,6,7,8,8a-octahydroazulen-4-one has a molecular weight of 354.61 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,7R,8aR)-7-(2-hydroxypropan-2-yl)-1-methyl-1-triethylsilyloxy-2,3,3a,5,6,7,8,8a-octahydroazulen-4-one is sourced from PubChem (CID 166444495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).