(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

C17H32O3Si — CID 10946914

IUPAC(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
SMILESC[C@H]1CC[C@H]2[C@H]1CC(=O)C(O)C[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H32O3Si/c1-11-7-8-12-13(11)9-14(18)15(19)10-16(12)20-21(5,6)17(2,3)4/h11-13,15-16,19H,7-10H2,1-6H3/t11-,12-,13-,15?,16-/m0/s1
InChIKeyYUMQEYJLYQBZAT-FSYIRDOMSA-N
MW312.53 g/mol
LogP3.76
Rot. Bonds2

About (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

(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 (PubChem CID 10946914) has the molecular formula C17H32O3Si and a molecular weight of 312.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10946914
Molecular FormulaC17H32O3Si
Molecular Weight312.53 g/mol
Exact Mass312.21
IUPAC Name(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
SMILESC[C@H]1CC[C@H]2[C@H]1CC(=O)C(O)C[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H32O3Si/c1-11-7-8-12-13(11)9-14(18)15(19)10-16(12)20-21(5,6)17(2,3)4/h11-13,15-16,19H,7-10H2,1-6H3/t11-,12-,13-,15?,16-/m0/s1
InChIKeyYUMQEYJLYQBZAT-FSYIRDOMSA-N
XLogP3.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.53
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 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
(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,3aR,8R,8aS)-3-acetyl-8-tri(propan-2-yl)silyloxy-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one
CID 12155942

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1CC[C@H]2[C@H]1CC(=O)C(O)C[C@@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (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?
The InChIKey is YUMQEYJLYQBZAT-FSYIRDOMSA-N. The full InChI is InChI=1S/C17H32O3Si/c1-11-7-8-12-13(11)9-14(18)15(19)10-16(12)20-21(5,6)17(2,3)4/h11-13,15-16,19H,7-10H2,1-6H3/t11-,12-,13-,15?,16-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 312.53 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10946914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).