ethyl (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carboxylate

C20H34O5Si — CID 10833787

IUPACethyl (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carboxylate
SMILESCCOC(=O)[C@]12CC=C(O[Si](C)(C)C(C)(C)C)C[C@H]1OC(C)(C)CC2=O
InChIInChI=1S/C20H34O5Si/c1-9-23-17(22)20-11-10-14(25-26(7,8)18(2,3)4)12-16(20)24-19(5,6)13-15(20)21/h10,16H,9,11-13H2,1-8H3/t16-,20+/m1/s1
InChIKeyNVIWTHKDFAFGFK-UZLBHIALSA-N
MW382.57 g/mol
LogP4.37
Rot. Bonds4

About ethyl (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carboxylate

ethyl (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carboxylate (PubChem CID 10833787) has the molecular formula C20H34O5Si and a molecular weight of 382.57 g/mol. Its IUPAC name is ethyl (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carboxylate.

Molecular Properties

Compound Nameethyl (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carboxylate
PubChem CID10833787
Molecular FormulaC20H34O5Si
Molecular Weight382.57 g/mol
Exact Mass382.22
IUPAC Nameethyl (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carboxylate
SMILESCCOC(=O)[C@]12CC=C(O[Si](C)(C)C(C)(C)C)C[C@H]1OC(C)(C)CC2=O
InChIInChI=1S/C20H34O5Si/c1-9-23-17(22)20-11-10-14(25-26(7,8)18(2,3)4)12-16(20)24-19(5,6)13-15(20)21/h10,16H,9,11-13H2,1-8H3/t16-,20+/m1/s1
InChIKeyNVIWTHKDFAFGFK-UZLBHIALSA-N
XLogP4.37
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.57
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze ethyl (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-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 ethyl (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carboxylate?
The IUPAC name of ethyl (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carboxylate (CID 10833787) is ethyl (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carboxylate.
What is the SMILES notation for ethyl (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carboxylate?
The canonical SMILES for ethyl (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carboxylate is CCOC(=O)[C@]12CC=C(O[Si](C)(C)C(C)(C)C)C[C@H]1OC(C)(C)CC2=O.
What is the InChIKey of ethyl (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carboxylate?
The InChIKey is NVIWTHKDFAFGFK-UZLBHIALSA-N. The full InChI is InChI=1S/C20H34O5Si/c1-9-23-17(22)20-11-10-14(25-26(7,8)18(2,3)4)12-16(20)24-19(5,6)13-15(20)21/h10,16H,9,11-13H2,1-8H3/t16-,20+/m1/s1.
What are the key properties of ethyl (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carboxylate?
ethyl (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carboxylate has a molecular weight of 382.57 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carboxylate is sourced from PubChem (CID 10833787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).