methyl (4R,4aR,8aS)-8a-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-4,4a,5,6,7,8-hexahydrochromene-2-carboxylate

C23H34O4Si — CID 59051940

IUPACmethyl (4R,4aR,8aS)-8a-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-4,4a,5,6,7,8-hexahydrochromene-2-carboxylate
SMILESCOC(=O)C1=C[C@@H](c2ccccc2)[C@H]2CCCC[C@@]2(O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C23H34O4Si/c1-22(2,3)28(5,6)27-23-15-11-10-14-19(23)18(17-12-8-7-9-13-17)16-20(26-23)21(24)25-4/h7-9,12-13,16,18-19H,10-11,14-15H2,1-6H3/t18-,19+,23-/m0/s1
InChIKeyGMJDXTABALILPA-YYDVJCTNSA-N
MW402.61 g/mol
LogP5.77
Rot. Bonds4

About methyl (4R,4aR,8aS)-8a-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-4,4a,5,6,7,8-hexahydrochromene-2-carboxylate

methyl (4R,4aR,8aS)-8a-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-4,4a,5,6,7,8-hexahydrochromene-2-carboxylate (PubChem CID 59051940) has the molecular formula C23H34O4Si and a molecular weight of 402.61 g/mol. Its IUPAC name is methyl (4R,4aR,8aS)-8a-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-4,4a,5,6,7,8-hexahydrochromene-2-carboxylate.

Molecular Properties

Compound Namemethyl (4R,4aR,8aS)-8a-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-4,4a,5,6,7,8-hexahydrochromene-2-carboxylate
PubChem CID59051940
Molecular FormulaC23H34O4Si
Molecular Weight402.61 g/mol
Exact Mass402.22
IUPAC Namemethyl (4R,4aR,8aS)-8a-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-4,4a,5,6,7,8-hexahydrochromene-2-carboxylate
SMILESCOC(=O)C1=C[C@@H](c2ccccc2)[C@H]2CCCC[C@@]2(O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C23H34O4Si/c1-22(2,3)28(5,6)27-23-15-11-10-14-19(23)18(17-12-8-7-9-13-17)16-20(26-23)21(24)25-4/h7-9,12-13,16,18-19H,10-11,14-15H2,1-6H3/t18-,19+,23-/m0/s1
InChIKeyGMJDXTABALILPA-YYDVJCTNSA-N
XLogP5.77
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.61
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (4R,4aR,8aS)-8a-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-4,4a,5,6,7,8-hexahydrochromene-2-carboxylate 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 methyl (4R,4aR,8aS)-8a-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-4,4a,5,6,7,8-hexahydrochromene-2-carboxylate?
The IUPAC name of methyl (4R,4aR,8aS)-8a-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-4,4a,5,6,7,8-hexahydrochromene-2-carboxylate (CID 59051940) is methyl (4R,4aR,8aS)-8a-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-4,4a,5,6,7,8-hexahydrochromene-2-carboxylate.
What is the SMILES notation for methyl (4R,4aR,8aS)-8a-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-4,4a,5,6,7,8-hexahydrochromene-2-carboxylate?
The canonical SMILES for methyl (4R,4aR,8aS)-8a-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-4,4a,5,6,7,8-hexahydrochromene-2-carboxylate is COC(=O)C1=C[C@@H](c2ccccc2)[C@H]2CCCC[C@@]2(O[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of methyl (4R,4aR,8aS)-8a-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-4,4a,5,6,7,8-hexahydrochromene-2-carboxylate?
The InChIKey is GMJDXTABALILPA-YYDVJCTNSA-N. The full InChI is InChI=1S/C23H34O4Si/c1-22(2,3)28(5,6)27-23-15-11-10-14-19(23)18(17-12-8-7-9-13-17)16-20(26-23)21(24)25-4/h7-9,12-13,16,18-19H,10-11,14-15H2,1-6H3/t18-,19+,23-/m0/s1.
What are the key properties of methyl (4R,4aR,8aS)-8a-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-4,4a,5,6,7,8-hexahydrochromene-2-carboxylate?
methyl (4R,4aR,8aS)-8a-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-4,4a,5,6,7,8-hexahydrochromene-2-carboxylate has a molecular weight of 402.61 g/mol, XLogP of 5.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,4aR,8aS)-8a-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-4,4a,5,6,7,8-hexahydrochromene-2-carboxylate is sourced from PubChem (CID 59051940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).