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

C22H38O7Si — CID 10961210

IUPACethyl (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethoxy-2,2-dimethyl-4-oxo-8,8a-dihydro-3H-chromene-4a-carboxylate
SMILESCCOC(=O)[C@@]12C(=O)CC(C)(C)O[C@@H]1CC(O[Si](C)(C)C(C)(C)C)=CC2(OC)OC
InChIInChI=1S/C22H38O7Si/c1-11-27-18(24)22-16(23)14-20(5,6)28-17(22)12-15(13-21(22,25-7)26-8)29-30(9,10)19(2,3)4/h13,17H,11-12,14H2,1-10H3/t17-,22-/m1/s1
InChIKeySQYFNVISWLATAR-VGOFRKELSA-N
MW442.63 g/mol
LogP3.97
Rot. Bonds6

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

ethyl (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethoxy-2,2-dimethyl-4-oxo-8,8a-dihydro-3H-chromene-4a-carboxylate (PubChem CID 10961210) has the molecular formula C22H38O7Si and a molecular weight of 442.63 g/mol. Its IUPAC name is ethyl (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethoxy-2,2-dimethyl-4-oxo-8,8a-dihydro-3H-chromene-4a-carboxylate.

Molecular Properties

Compound Nameethyl (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethoxy-2,2-dimethyl-4-oxo-8,8a-dihydro-3H-chromene-4a-carboxylate
PubChem CID10961210
Molecular FormulaC22H38O7Si
Molecular Weight442.63 g/mol
Exact Mass442.24
IUPAC Nameethyl (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethoxy-2,2-dimethyl-4-oxo-8,8a-dihydro-3H-chromene-4a-carboxylate
SMILESCCOC(=O)[C@@]12C(=O)CC(C)(C)O[C@@H]1CC(O[Si](C)(C)C(C)(C)C)=CC2(OC)OC
InChIInChI=1S/C22H38O7Si/c1-11-27-18(24)22-16(23)14-20(5,6)28-17(22)12-15(13-21(22,25-7)26-8)29-30(9,10)19(2,3)4/h13,17H,11-12,14H2,1-10H3/t17-,22-/m1/s1
InChIKeySQYFNVISWLATAR-VGOFRKELSA-N
XLogP3.97
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.63
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethoxy-2,2-dimethyl-4-oxo-8,8a-dihydro-3H-chromene-4a-carboxylate?
The IUPAC name of ethyl (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethoxy-2,2-dimethyl-4-oxo-8,8a-dihydro-3H-chromene-4a-carboxylate (CID 10961210) is ethyl (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethoxy-2,2-dimethyl-4-oxo-8,8a-dihydro-3H-chromene-4a-carboxylate.
What is the SMILES notation for ethyl (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethoxy-2,2-dimethyl-4-oxo-8,8a-dihydro-3H-chromene-4a-carboxylate?
The canonical SMILES for ethyl (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethoxy-2,2-dimethyl-4-oxo-8,8a-dihydro-3H-chromene-4a-carboxylate is CCOC(=O)[C@@]12C(=O)CC(C)(C)O[C@@H]1CC(O[Si](C)(C)C(C)(C)C)=CC2(OC)OC.
What is the InChIKey of ethyl (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethoxy-2,2-dimethyl-4-oxo-8,8a-dihydro-3H-chromene-4a-carboxylate?
The InChIKey is SQYFNVISWLATAR-VGOFRKELSA-N. The full InChI is InChI=1S/C22H38O7Si/c1-11-27-18(24)22-16(23)14-20(5,6)28-17(22)12-15(13-21(22,25-7)26-8)29-30(9,10)19(2,3)4/h13,17H,11-12,14H2,1-10H3/t17-,22-/m1/s1.
What are the key properties of ethyl (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethoxy-2,2-dimethyl-4-oxo-8,8a-dihydro-3H-chromene-4a-carboxylate?
ethyl (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethoxy-2,2-dimethyl-4-oxo-8,8a-dihydro-3H-chromene-4a-carboxylate has a molecular weight of 442.63 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethoxy-2,2-dimethyl-4-oxo-8,8a-dihydro-3H-chromene-4a-carboxylate is sourced from PubChem (CID 10961210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).