(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

C17H32O3Si — CID 10892352

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

About (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

(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 (PubChem CID 10892352) has the molecular formula C17H32O3Si and a molecular weight of 312.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10892352
Molecular FormulaC17H32O3Si
Molecular Weight312.53 g/mol
Exact Mass312.21
IUPAC Name(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
SMILESC[C@H]1CC[C@H]2[C@H]1[C@@H](O)C(=O)CC[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H32O3Si/c1-11-7-8-12-14(20-21(5,6)17(2,3)4)10-9-13(18)16(19)15(11)12/h11-12,14-16,19H,7-10H2,1-6H3/t11-,12+,14-,15-,16-/m0/s1
InChIKeyDHSZOAQQQGMQNG-URLPEUOOSA-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,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 with MolForge

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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
(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
(2R,3R,4R,5S,7S)-2-hydroxy-3,4,7-trimethyl-5-tri(propan-2-yl)silyloxycycloheptan-1-one
CID 57591417
(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
(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
1-[(1S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1,2,2-trimethylcyclopentyl]-2-hydroxyethanone
CID 101556304

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1CC[C@H]2[C@H]1[C@@H](O)C(=O)CC[C@@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (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?
The InChIKey is DHSZOAQQQGMQNG-URLPEUOOSA-N. The full InChI is InChI=1S/C17H32O3Si/c1-11-7-8-12-14(20-21(5,6)17(2,3)4)10-9-13(18)16(19)15(11)12/h11-12,14-16,19H,7-10H2,1-6H3/t11-,12+,14-,15-,16-/m0/s1.
What are the key properties of (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?
(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 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,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 is sourced from PubChem (CID 10892352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).