(3S,3aS,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a,8-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one

C18H34O2Si — CID 11056021

IUPAC(3S,3aS,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a,8-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one
SMILESC[C@H]1CCCC(=O)[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@H]12
InChIInChI=1S/C18H34O2Si/c1-13-9-8-10-15(19)18(5)14(13)11-12-16(18)20-21(6,7)17(2,3)4/h13-14,16H,8-12H2,1-7H3/t13-,14+,16-,18+/m0/s1
InChIKeyPEUSQYFRBQPPPB-JSSFPYSZSA-N
MW310.55 g/mol
LogP5.18
Rot. Bonds2

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

(3S,3aS,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a,8-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one (PubChem CID 11056021) has the molecular formula C18H34O2Si and a molecular weight of 310.55 g/mol. Its IUPAC name is (3S,3aS,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a,8-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one.

Molecular Properties

Compound Name(3S,3aS,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a,8-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one
PubChem CID11056021
Molecular FormulaC18H34O2Si
Molecular Weight310.55 g/mol
Exact Mass310.23
IUPAC Name(3S,3aS,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a,8-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one
SMILESC[C@H]1CCCC(=O)[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@H]12
InChIInChI=1S/C18H34O2Si/c1-13-9-8-10-15(19)18(5)14(13)11-12-16(18)20-21(6,7)17(2,3)4/h13-14,16H,8-12H2,1-7H3/t13-,14+,16-,18+/m0/s1
InChIKeyPEUSQYFRBQPPPB-JSSFPYSZSA-N
XLogP5.18
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 ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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,5R,6R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-1,8,9,9-tetramethylbicyclo[4.2.1]nonan-7-one
CID 10041960
(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-1,9,9-trimethylbicyclo[4.2.1]nonan-7-one
CID 10358068
(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
(1S,4S,5R,7S,11R)-11-butyl-4-[tert-butyl(dimethyl)silyl]oxytricyclo[5.3.1.01,5]undecan-6-one
CID 10498087
(1S,4R,5R,7S,11R)-11-butyl-4-[tert-butyl(dimethyl)silyl]oxytricyclo[5.3.1.01,5]undecan-6-one
CID 10807820
(1S,4R,5S)-1-methyl-4-propan-2-yl-7-triethylsilyloxybicyclo[3.2.1]octan-8-one
CID 10881470
(3R,3aS,8S,8aS)-3-methoxy-3a,8-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one
CID 10889169
(1R,5S)-9-acetyl-1-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethylspiro[4.4]nonan-4-one
CID 10893132
(1R,4R,5R)-1-methyl-4-propan-2-yl-7-triethylsilyloxybicyclo[3.2.1]octan-8-one
CID 10935833
ethyl 2-[(3S,3aS,5S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a,8-dimethyl-4-oxo-1,2,3,5,6,7,8,8a-octahydroazulen-5-yl]acetate
CID 10949316

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a,8-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one?
The IUPAC name of (3S,3aS,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a,8-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one (CID 11056021) is (3S,3aS,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a,8-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one.
What is the SMILES notation for (3S,3aS,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a,8-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one?
The canonical SMILES for (3S,3aS,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a,8-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one is C[C@H]1CCCC(=O)[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@H]12.
What is the InChIKey of (3S,3aS,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a,8-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one?
The InChIKey is PEUSQYFRBQPPPB-JSSFPYSZSA-N. The full InChI is InChI=1S/C18H34O2Si/c1-13-9-8-10-15(19)18(5)14(13)11-12-16(18)20-21(6,7)17(2,3)4/h13-14,16H,8-12H2,1-7H3/t13-,14+,16-,18+/m0/s1.
What are the key properties of (3S,3aS,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a,8-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one?
(3S,3aS,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a,8-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one has a molecular weight of 310.55 g/mol, XLogP of 5.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a,8-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one is sourced from PubChem (CID 11056021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).