(2R,3R,4aR,5S,8aR)-2,3,5-tris[[tert-butyl(dimethyl)silyl]oxy]-2,3,4a,5,8,8a-hexahydronaphthalene-1,4-dione

C28H54O5Si3 — CID 102511547

IUPAC(2R,3R,4aR,5S,8aR)-2,3,5-tris[[tert-butyl(dimethyl)silyl]oxy]-2,3,4a,5,8,8a-hexahydronaphthalene-1,4-dione
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C=CC[C@H]2C(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)[C@@H]12
InChIInChI=1S/C28H54O5Si3/c1-26(2,3)34(10,11)31-20-18-16-17-19-21(20)23(30)25(33-36(14,15)28(7,8)9)24(22(19)29)32-35(12,13)27(4,5)6/h16,18-21,24-25H,17H2,1-15H3/t19-,20+,21-,24+,25+/m1/s1
InChIKeyVXOKABKERSQVNM-WLAGUEDKSA-N
MW554.99 g/mol
LogP7.50
Rot. Bonds6

About (2R,3R,4aR,5S,8aR)-2,3,5-tris[[tert-butyl(dimethyl)silyl]oxy]-2,3,4a,5,8,8a-hexahydronaphthalene-1,4-dione

(2R,3R,4aR,5S,8aR)-2,3,5-tris[[tert-butyl(dimethyl)silyl]oxy]-2,3,4a,5,8,8a-hexahydronaphthalene-1,4-dione (PubChem CID 102511547) has the molecular formula C28H54O5Si3 and a molecular weight of 554.99 g/mol. Its IUPAC name is (2R,3R,4aR,5S,8aR)-2,3,5-tris[[tert-butyl(dimethyl)silyl]oxy]-2,3,4a,5,8,8a-hexahydronaphthalene-1,4-dione.

Molecular Properties

Compound Name(2R,3R,4aR,5S,8aR)-2,3,5-tris[[tert-butyl(dimethyl)silyl]oxy]-2,3,4a,5,8,8a-hexahydronaphthalene-1,4-dione
PubChem CID102511547
Molecular FormulaC28H54O5Si3
Molecular Weight554.99 g/mol
Exact Mass554.33
IUPAC Name(2R,3R,4aR,5S,8aR)-2,3,5-tris[[tert-butyl(dimethyl)silyl]oxy]-2,3,4a,5,8,8a-hexahydronaphthalene-1,4-dione
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C=CC[C@H]2C(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)[C@@H]12
InChIInChI=1S/C28H54O5Si3/c1-26(2,3)34(10,11)31-20-18-16-17-19-21(20)23(30)25(33-36(14,15)28(7,8)9)24(22(19)29)32-35(12,13)27(4,5)6/h16,18-21,24-25H,17H2,1-15H3/t19-,20+,21-,24+,25+/m1/s1
InChIKeyVXOKABKERSQVNM-WLAGUEDKSA-N
XLogP7.50
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.99
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,3R,4aR,5S,8aR)-2,3,5-tris[[tert-butyl(dimethyl)silyl]oxy]-2,3,4a,5,8,8a-hexahydronaphthalene-1,4-dione 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 (2R,3R,4aR,5S,8aR)-2,3,5-tris[[tert-butyl(dimethyl)silyl]oxy]-2,3,4a,5,8,8a-hexahydronaphthalene-1,4-dione?
The IUPAC name of (2R,3R,4aR,5S,8aR)-2,3,5-tris[[tert-butyl(dimethyl)silyl]oxy]-2,3,4a,5,8,8a-hexahydronaphthalene-1,4-dione (CID 102511547) is (2R,3R,4aR,5S,8aR)-2,3,5-tris[[tert-butyl(dimethyl)silyl]oxy]-2,3,4a,5,8,8a-hexahydronaphthalene-1,4-dione.
What is the SMILES notation for (2R,3R,4aR,5S,8aR)-2,3,5-tris[[tert-butyl(dimethyl)silyl]oxy]-2,3,4a,5,8,8a-hexahydronaphthalene-1,4-dione?
The canonical SMILES for (2R,3R,4aR,5S,8aR)-2,3,5-tris[[tert-butyl(dimethyl)silyl]oxy]-2,3,4a,5,8,8a-hexahydronaphthalene-1,4-dione is CC(C)(C)[Si](C)(C)O[C@H]1C=CC[C@H]2C(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)[C@@H]12.
What is the InChIKey of (2R,3R,4aR,5S,8aR)-2,3,5-tris[[tert-butyl(dimethyl)silyl]oxy]-2,3,4a,5,8,8a-hexahydronaphthalene-1,4-dione?
The InChIKey is VXOKABKERSQVNM-WLAGUEDKSA-N. The full InChI is InChI=1S/C28H54O5Si3/c1-26(2,3)34(10,11)31-20-18-16-17-19-21(20)23(30)25(33-36(14,15)28(7,8)9)24(22(19)29)32-35(12,13)27(4,5)6/h16,18-21,24-25H,17H2,1-15H3/t19-,20+,21-,24+,25+/m1/s1.
What are the key properties of (2R,3R,4aR,5S,8aR)-2,3,5-tris[[tert-butyl(dimethyl)silyl]oxy]-2,3,4a,5,8,8a-hexahydronaphthalene-1,4-dione?
(2R,3R,4aR,5S,8aR)-2,3,5-tris[[tert-butyl(dimethyl)silyl]oxy]-2,3,4a,5,8,8a-hexahydronaphthalene-1,4-dione has a molecular weight of 554.99 g/mol, XLogP of 7.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4aR,5S,8aR)-2,3,5-tris[[tert-butyl(dimethyl)silyl]oxy]-2,3,4a,5,8,8a-hexahydronaphthalene-1,4-dione is sourced from PubChem (CID 102511547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).