(3aR,8S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-trimethylsilyl-2,3,3a,5,8,8a-hexahydro-1H-azulen-4-one

C19H36O2Si2 — CID 11024606

IUPAC(3aR,8S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-trimethylsilyl-2,3,3a,5,8,8a-hexahydro-1H-azulen-4-one
SMILESCC(C)(C)[Si](C)(C)OC1=C[C@@H]([Si](C)(C)C)[C@H]2CCC[C@H]2C(=O)C1
InChIInChI=1S/C19H36O2Si2/c1-19(2,3)23(7,8)21-14-12-17(20)15-10-9-11-16(15)18(13-14)22(4,5)6/h13,15-16,18H,9-12H2,1-8H3/t15-,16+,18-/m1/s1
InChIKeyIRBXGOOPQMGTAJ-SOLBZPMBSA-N
MW352.67 g/mol
LogP5.99
Rot. Bonds3

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

(3aR,8S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-trimethylsilyl-2,3,3a,5,8,8a-hexahydro-1H-azulen-4-one (PubChem CID 11024606) has the molecular formula C19H36O2Si2 and a molecular weight of 352.67 g/mol. Its IUPAC name is (3aR,8S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-trimethylsilyl-2,3,3a,5,8,8a-hexahydro-1H-azulen-4-one.

Molecular Properties

Compound Name(3aR,8S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-trimethylsilyl-2,3,3a,5,8,8a-hexahydro-1H-azulen-4-one
PubChem CID11024606
Molecular FormulaC19H36O2Si2
Molecular Weight352.67 g/mol
Exact Mass352.23
IUPAC Name(3aR,8S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-trimethylsilyl-2,3,3a,5,8,8a-hexahydro-1H-azulen-4-one
SMILESCC(C)(C)[Si](C)(C)OC1=C[C@@H]([Si](C)(C)C)[C@H]2CCC[C@H]2C(=O)C1
InChIInChI=1S/C19H36O2Si2/c1-19(2,3)23(7,8)21-14-12-17(20)15-10-9-11-16(15)18(13-14)22(4,5)6/h13,15-16,18H,9-12H2,1-8H3/t15-,16+,18-/m1/s1
InChIKeyIRBXGOOPQMGTAJ-SOLBZPMBSA-N
XLogP5.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.67
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4aS,5S,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-trimethylsilyl-1,2,3,4,4a,5,8,9a-octahydrobenzo[7]annulen-9-one
CID 14944237
(5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-6-pentylcyclohept-3-en-1-one
CID 16107327
(4aS,5S,9aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-1,2,3,4,4a,5,8,9a-octahydrobenzo[7]annulen-9-one
CID 16107352
(3aS,7R,8S,8aS)-7-propan-2-yl-8-triethylsilyloxy-4-(trimethylsilylmethyl)-3,3a,6,7,8,8a-hexahydro-2H-azulen-1-one
CID 44521475
(1S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-trimethylsilylbicyclo[3.3.2]dec-2-en-9-one
CID 135068591
(5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-pentyl-5-tributylstannylcyclohept-3-en-1-one
CID 10886532
(5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-pentyl-5-trimethylsilylcyclohept-3-en-1-one
CID 11036360
(5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-propyl-5-trimethylsilylcyclohept-3-en-1-one
CID 14944231
(5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-propyl-5-trimethylsilylcyclohept-3-en-1-one
CID 14944232
(5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-pentyl-5-trimethylsilylcyclohept-3-en-1-one
CID 15828738
(5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-propan-2-yl-5-trimethylsilylcyclohept-3-en-1-one
CID 15828746
(5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-propan-2-yl-5-trimethylsilylcyclohept-3-en-1-one
CID 15828747

Frequently Asked Questions

What is the IUPAC name of (3aR,8S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-trimethylsilyl-2,3,3a,5,8,8a-hexahydro-1H-azulen-4-one?
The IUPAC name of (3aR,8S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-trimethylsilyl-2,3,3a,5,8,8a-hexahydro-1H-azulen-4-one (CID 11024606) is (3aR,8S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-trimethylsilyl-2,3,3a,5,8,8a-hexahydro-1H-azulen-4-one.
What is the SMILES notation for (3aR,8S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-trimethylsilyl-2,3,3a,5,8,8a-hexahydro-1H-azulen-4-one?
The canonical SMILES for (3aR,8S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-trimethylsilyl-2,3,3a,5,8,8a-hexahydro-1H-azulen-4-one is CC(C)(C)[Si](C)(C)OC1=C[C@@H]([Si](C)(C)C)[C@H]2CCC[C@H]2C(=O)C1.
What is the InChIKey of (3aR,8S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-trimethylsilyl-2,3,3a,5,8,8a-hexahydro-1H-azulen-4-one?
The InChIKey is IRBXGOOPQMGTAJ-SOLBZPMBSA-N. The full InChI is InChI=1S/C19H36O2Si2/c1-19(2,3)23(7,8)21-14-12-17(20)15-10-9-11-16(15)18(13-14)22(4,5)6/h13,15-16,18H,9-12H2,1-8H3/t15-,16+,18-/m1/s1.
What are the key properties of (3aR,8S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-trimethylsilyl-2,3,3a,5,8,8a-hexahydro-1H-azulen-4-one?
(3aR,8S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-trimethylsilyl-2,3,3a,5,8,8a-hexahydro-1H-azulen-4-one has a molecular weight of 352.67 g/mol, XLogP of 5.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-trimethylsilyl-2,3,3a,5,8,8a-hexahydro-1H-azulen-4-one is sourced from PubChem (CID 11024606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).