(4aS,5S,8aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione

C19H30O3Si — CID 11461786

IUPAC(4aS,5S,8aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione
SMILESCC[C@H]1C=C(CO[Si](C)(C)C(C)(C)C)C[C@H]2C(=O)C=CC(=O)[C@@H]12
InChIInChI=1S/C19H30O3Si/c1-7-14-10-13(12-22-23(5,6)19(2,3)4)11-15-16(20)8-9-17(21)18(14)15/h8-10,14-15,18H,7,11-12H2,1-6H3/t14-,15-,18-/m0/s1
InChIKeyMCJBUFXXGKNLLC-MPGHIAIKSA-N
MW334.53 g/mol
LogP4.30
Rot. Bonds4

About (4aS,5S,8aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione

(4aS,5S,8aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione (PubChem CID 11461786) has the molecular formula C19H30O3Si and a molecular weight of 334.53 g/mol. Its IUPAC name is (4aS,5S,8aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione.

Molecular Properties

Compound Name(4aS,5S,8aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione
PubChem CID11461786
Molecular FormulaC19H30O3Si
Molecular Weight334.53 g/mol
Exact Mass334.20
IUPAC Name(4aS,5S,8aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione
SMILESCC[C@H]1C=C(CO[Si](C)(C)C(C)(C)C)C[C@H]2C(=O)C=CC(=O)[C@@H]12
InChIInChI=1S/C19H30O3Si/c1-7-14-10-13(12-22-23(5,6)19(2,3)4)11-15-16(20)8-9-17(21)18(14)15/h8-10,14-15,18H,7,11-12H2,1-6H3/t14-,15-,18-/m0/s1
InChIKeyMCJBUFXXGKNLLC-MPGHIAIKSA-N
XLogP4.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.53
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,5S,8aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione?
The IUPAC name of (4aS,5S,8aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione (CID 11461786) is (4aS,5S,8aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione.
What is the SMILES notation for (4aS,5S,8aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione?
The canonical SMILES for (4aS,5S,8aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione is CC[C@H]1C=C(CO[Si](C)(C)C(C)(C)C)C[C@H]2C(=O)C=CC(=O)[C@@H]12.
What is the InChIKey of (4aS,5S,8aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione?
The InChIKey is MCJBUFXXGKNLLC-MPGHIAIKSA-N. The full InChI is InChI=1S/C19H30O3Si/c1-7-14-10-13(12-22-23(5,6)19(2,3)4)11-15-16(20)8-9-17(21)18(14)15/h8-10,14-15,18H,7,11-12H2,1-6H3/t14-,15-,18-/m0/s1.
What are the key properties of (4aS,5S,8aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione?
(4aS,5S,8aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione has a molecular weight of 334.53 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S,8aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione is sourced from PubChem (CID 11461786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).