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

C19H34O3Si — CID 11163566

IUPAC(1S,4R,4aS,5S,8aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethyl-1,4,4a,5,8,8a-hexahydronaphthalene-1,4-diol
SMILESCC[C@H]1C=C(CO[Si](C)(C)C(C)(C)C)C[C@@H]2[C@H]1[C@H](O)C=C[C@@H]2O
InChIInChI=1S/C19H34O3Si/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/h8-10,14-18,20-21H,7,11-12H2,1-6H3/t14-,15-,16-,17+,18-/m0/s1
InChIKeyKWDVOHWECHVUJE-TXTZMMAHSA-N
MW338.56 g/mol
LogP3.89
Rot. Bonds4

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

(1S,4R,4aS,5S,8aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethyl-1,4,4a,5,8,8a-hexahydronaphthalene-1,4-diol (PubChem CID 11163566) has the molecular formula C19H34O3Si and a molecular weight of 338.56 g/mol. Its IUPAC name is (1S,4R,4aS,5S,8aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethyl-1,4,4a,5,8,8a-hexahydronaphthalene-1,4-diol.

Molecular Properties

Compound Name(1S,4R,4aS,5S,8aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethyl-1,4,4a,5,8,8a-hexahydronaphthalene-1,4-diol
PubChem CID11163566
Molecular FormulaC19H34O3Si
Molecular Weight338.56 g/mol
Exact Mass338.23
IUPAC Name(1S,4R,4aS,5S,8aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethyl-1,4,4a,5,8,8a-hexahydronaphthalene-1,4-diol
SMILESCC[C@H]1C=C(CO[Si](C)(C)C(C)(C)C)C[C@@H]2[C@H]1[C@H](O)C=C[C@@H]2O
InChIInChI=1S/C19H34O3Si/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/h8-10,14-18,20-21H,7,11-12H2,1-6H3/t14-,15-,16-,17+,18-/m0/s1
InChIKeyKWDVOHWECHVUJE-TXTZMMAHSA-N
XLogP3.89
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.56
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,4R,4aS,5S,8aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethyl-1,4,4a,5,8,8a-hexahydronaphthalene-1,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,4R,4aS,5S,8aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethyl-1,4,4a,5,8,8a-hexahydronaphthalene-1,4-diol?
The IUPAC name of (1S,4R,4aS,5S,8aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethyl-1,4,4a,5,8,8a-hexahydronaphthalene-1,4-diol (CID 11163566) is (1S,4R,4aS,5S,8aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethyl-1,4,4a,5,8,8a-hexahydronaphthalene-1,4-diol.
What is the SMILES notation for (1S,4R,4aS,5S,8aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethyl-1,4,4a,5,8,8a-hexahydronaphthalene-1,4-diol?
The canonical SMILES for (1S,4R,4aS,5S,8aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethyl-1,4,4a,5,8,8a-hexahydronaphthalene-1,4-diol is CC[C@H]1C=C(CO[Si](C)(C)C(C)(C)C)C[C@@H]2[C@H]1[C@H](O)C=C[C@@H]2O.
What is the InChIKey of (1S,4R,4aS,5S,8aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethyl-1,4,4a,5,8,8a-hexahydronaphthalene-1,4-diol?
The InChIKey is KWDVOHWECHVUJE-TXTZMMAHSA-N. The full InChI is InChI=1S/C19H34O3Si/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/h8-10,14-18,20-21H,7,11-12H2,1-6H3/t14-,15-,16-,17+,18-/m0/s1.
What are the key properties of (1S,4R,4aS,5S,8aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethyl-1,4,4a,5,8,8a-hexahydronaphthalene-1,4-diol?
(1S,4R,4aS,5S,8aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethyl-1,4,4a,5,8,8a-hexahydronaphthalene-1,4-diol has a molecular weight of 338.56 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,4aS,5S,8aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethyl-1,4,4a,5,8,8a-hexahydronaphthalene-1,4-diol is sourced from PubChem (CID 11163566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).