(3aS,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-propan-2-ylidene-1,2,3,3a,8,8a-hexahydroazulen-4-one

C19H32O2Si — CID 102251988

IUPAC(3aS,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-propan-2-ylidene-1,2,3,3a,8,8a-hexahydroazulen-4-one
SMILESCC(C)=C1C=C(O[Si](C)(C)C(C)(C)C)C[C@@H]2CCC[C@@H]2C1=O
InChIInChI=1S/C19H32O2Si/c1-13(2)17-12-15(21-22(6,7)19(3,4)5)11-14-9-8-10-16(14)18(17)20/h12,14,16H,8-11H2,1-7H3/t14-,16-/m0/s1
InChIKeyBZCUVNDZTVJXFO-HOCLYGCPSA-N
MW320.55 g/mol
LogP5.62
Rot. Bonds2

About (3aS,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-propan-2-ylidene-1,2,3,3a,8,8a-hexahydroazulen-4-one

(3aS,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-propan-2-ylidene-1,2,3,3a,8,8a-hexahydroazulen-4-one (PubChem CID 102251988) has the molecular formula C19H32O2Si and a molecular weight of 320.55 g/mol. Its IUPAC name is (3aS,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-propan-2-ylidene-1,2,3,3a,8,8a-hexahydroazulen-4-one.

Molecular Properties

Compound Name(3aS,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-propan-2-ylidene-1,2,3,3a,8,8a-hexahydroazulen-4-one
PubChem CID102251988
Molecular FormulaC19H32O2Si
Molecular Weight320.55 g/mol
Exact Mass320.22
IUPAC Name(3aS,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-propan-2-ylidene-1,2,3,3a,8,8a-hexahydroazulen-4-one
SMILESCC(C)=C1C=C(O[Si](C)(C)C(C)(C)C)C[C@@H]2CCC[C@@H]2C1=O
InChIInChI=1S/C19H32O2Si/c1-13(2)17-12-15(21-22(6,7)19(3,4)5)11-14-9-8-10-16(14)18(17)20/h12,14,16H,8-11H2,1-7H3/t14-,16-/m0/s1
InChIKeyBZCUVNDZTVJXFO-HOCLYGCPSA-N
XLogP5.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.55
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-propan-2-ylidene-1,2,3,3a,8,8a-hexahydroazulen-4-one?
The IUPAC name of (3aS,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-propan-2-ylidene-1,2,3,3a,8,8a-hexahydroazulen-4-one (CID 102251988) is (3aS,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-propan-2-ylidene-1,2,3,3a,8,8a-hexahydroazulen-4-one.
What is the SMILES notation for (3aS,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-propan-2-ylidene-1,2,3,3a,8,8a-hexahydroazulen-4-one?
The canonical SMILES for (3aS,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-propan-2-ylidene-1,2,3,3a,8,8a-hexahydroazulen-4-one is CC(C)=C1C=C(O[Si](C)(C)C(C)(C)C)C[C@@H]2CCC[C@@H]2C1=O.
What is the InChIKey of (3aS,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-propan-2-ylidene-1,2,3,3a,8,8a-hexahydroazulen-4-one?
The InChIKey is BZCUVNDZTVJXFO-HOCLYGCPSA-N. The full InChI is InChI=1S/C19H32O2Si/c1-13(2)17-12-15(21-22(6,7)19(3,4)5)11-14-9-8-10-16(14)18(17)20/h12,14,16H,8-11H2,1-7H3/t14-,16-/m0/s1.
What are the key properties of (3aS,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-propan-2-ylidene-1,2,3,3a,8,8a-hexahydroazulen-4-one?
(3aS,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-propan-2-ylidene-1,2,3,3a,8,8a-hexahydroazulen-4-one has a molecular weight of 320.55 g/mol, XLogP of 5.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-propan-2-ylidene-1,2,3,3a,8,8a-hexahydroazulen-4-one is sourced from PubChem (CID 102251988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).