(8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,5,6,7,8,8a-hexahydro-1H-azulen-4-one

C17H30O2Si — CID 10957376

IUPAC(8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,5,6,7,8,8a-hexahydro-1H-azulen-4-one
SMILESCC1=C2C(=O)CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2CC1
InChIInChI=1S/C17H30O2Si/c1-12-10-11-13-15(9-7-8-14(18)16(12)13)19-20(5,6)17(2,3)4/h13,15H,7-11H2,1-6H3/t13-,15-/m0/s1
InChIKeyHDAPYFPVXJSVSZ-ZFWWWQNUSA-N
MW294.51 g/mol
LogP4.86
Rot. Bonds2

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

(8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,5,6,7,8,8a-hexahydro-1H-azulen-4-one (PubChem CID 10957376) has the molecular formula C17H30O2Si and a molecular weight of 294.51 g/mol. Its IUPAC name is (8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,5,6,7,8,8a-hexahydro-1H-azulen-4-one.

Molecular Properties

Compound Name(8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,5,6,7,8,8a-hexahydro-1H-azulen-4-one
PubChem CID10957376
Molecular FormulaC17H30O2Si
Molecular Weight294.51 g/mol
Exact Mass294.20
IUPAC Name(8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,5,6,7,8,8a-hexahydro-1H-azulen-4-one
SMILESCC1=C2C(=O)CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2CC1
InChIInChI=1S/C17H30O2Si/c1-12-10-11-13-15(9-7-8-14(18)16(12)13)19-20(5,6)17(2,3)4/h13,15H,7-11H2,1-6H3/t13-,15-/m0/s1
InChIKeyHDAPYFPVXJSVSZ-ZFWWWQNUSA-N
XLogP4.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.51
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,5,6,7,8,8a-hexahydro-1H-azulen-4-one?
The IUPAC name of (8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,5,6,7,8,8a-hexahydro-1H-azulen-4-one (CID 10957376) is (8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,5,6,7,8,8a-hexahydro-1H-azulen-4-one.
What is the SMILES notation for (8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,5,6,7,8,8a-hexahydro-1H-azulen-4-one?
The canonical SMILES for (8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,5,6,7,8,8a-hexahydro-1H-azulen-4-one is CC1=C2C(=O)CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2CC1.
What is the InChIKey of (8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,5,6,7,8,8a-hexahydro-1H-azulen-4-one?
The InChIKey is HDAPYFPVXJSVSZ-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H30O2Si/c1-12-10-11-13-15(9-7-8-14(18)16(12)13)19-20(5,6)17(2,3)4/h13,15H,7-11H2,1-6H3/t13-,15-/m0/s1.
What are the key properties of (8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,5,6,7,8,8a-hexahydro-1H-azulen-4-one?
(8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,5,6,7,8,8a-hexahydro-1H-azulen-4-one has a molecular weight of 294.51 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,5,6,7,8,8a-hexahydro-1H-azulen-4-one is sourced from PubChem (CID 10957376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).