2-[(4R,4aR,6S,8aS)-6-ethoxy-2,2-dimethyl-4,4a,6,8a-tetrahydro-3H-pyrano[2,3-e]oxasilin-4-yl]butanoate

C15H25O5Si- — CID 57360712

IUPAC2-[(4R,4aR,6S,8aS)-6-ethoxy-2,2-dimethyl-4,4a,6,8a-tetrahydro-3H-pyrano[2,3-e]oxasilin-4-yl]butanoate
SMILESCCO[C@@H]1C=C[C@@H]2O[Si](C)(C)C[C@H](C(CC)C(=O)[O-])[C@H]2O1
InChIInChI=1S/C15H26O5Si/c1-5-10(15(16)17)11-9-21(3,4)20-12-7-8-13(18-6-2)19-14(11)12/h7-8,10-14H,5-6,9H2,1-4H3,(H,16,17)/p-1/t10?,11-,12+,13+,14-/m1/s1
InChIKeyWWTYNTINRPGAIV-HOXDRQDXSA-M
MW313.45 g/mol
LogP1.30
Rot. Bonds5

About 2-[(4R,4aR,6S,8aS)-6-ethoxy-2,2-dimethyl-4,4a,6,8a-tetrahydro-3H-pyrano[2,3-e]oxasilin-4-yl]butanoate

2-[(4R,4aR,6S,8aS)-6-ethoxy-2,2-dimethyl-4,4a,6,8a-tetrahydro-3H-pyrano[2,3-e]oxasilin-4-yl]butanoate (PubChem CID 57360712) has the molecular formula C15H25O5Si- and a molecular weight of 313.45 g/mol. Its IUPAC name is 2-[(4R,4aR,6S,8aS)-6-ethoxy-2,2-dimethyl-4,4a,6,8a-tetrahydro-3H-pyrano[2,3-e]oxasilin-4-yl]butanoate.

Molecular Properties

Compound Name2-[(4R,4aR,6S,8aS)-6-ethoxy-2,2-dimethyl-4,4a,6,8a-tetrahydro-3H-pyrano[2,3-e]oxasilin-4-yl]butanoate
PubChem CID57360712
Molecular FormulaC15H25O5Si-
Molecular Weight313.45 g/mol
Exact Mass313.15
IUPAC Name2-[(4R,4aR,6S,8aS)-6-ethoxy-2,2-dimethyl-4,4a,6,8a-tetrahydro-3H-pyrano[2,3-e]oxasilin-4-yl]butanoate
SMILESCCO[C@@H]1C=C[C@@H]2O[Si](C)(C)C[C@H](C(CC)C(=O)[O-])[C@H]2O1
InChIInChI=1S/C15H26O5Si/c1-5-10(15(16)17)11-9-21(3,4)20-12-7-8-13(18-6-2)19-14(11)12/h7-8,10-14H,5-6,9H2,1-4H3,(H,16,17)/p-1/t10?,11-,12+,13+,14-/m1/s1
InChIKeyWWTYNTINRPGAIV-HOXDRQDXSA-M
XLogP1.30
TPSA67.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 51.30
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'}

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Related Compounds

ethyl 2-[(2S,4aS,6R,8R,8aR)-2,6-diethoxy-2,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-8-yl]acetate
CID 10957990
methyl (2S,3S,4aR,7R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxine-7-carboxylate
CID 11047996
methyl 2-[(2R,3R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,2-dimethoxyethyl)-3,6-dihydro-2H-pyran-3-yl]propanoate
CID 11112197
ethyl 2-[(4aS,6R,8R,8aR)-6-ethoxy-2-oxo-6,7,8,8a-tetrahydro-4aH-pyrano[3,2-b]pyran-8-yl]acetate
CID 11140620
ethyl 2-[(4R,4aR,6S,8aS)-6-ethoxy-2,2-dimethyl-4,4a,6,8a-tetrahydro-3H-pyrano[2,3-e]oxasilin-4-yl]acetate
CID 11834004
2-[(4R,4aR,6S,8aS)-6-ethoxy-2,2-dimethyl-4,4a,6,8a-tetrahydro-3H-pyrano[2,3-e]oxasilin-4-yl]butanoic acid
CID 57360713

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,4aR,6S,8aS)-6-ethoxy-2,2-dimethyl-4,4a,6,8a-tetrahydro-3H-pyrano[2,3-e]oxasilin-4-yl]butanoate?
The IUPAC name of 2-[(4R,4aR,6S,8aS)-6-ethoxy-2,2-dimethyl-4,4a,6,8a-tetrahydro-3H-pyrano[2,3-e]oxasilin-4-yl]butanoate (CID 57360712) is 2-[(4R,4aR,6S,8aS)-6-ethoxy-2,2-dimethyl-4,4a,6,8a-tetrahydro-3H-pyrano[2,3-e]oxasilin-4-yl]butanoate.
What is the SMILES notation for 2-[(4R,4aR,6S,8aS)-6-ethoxy-2,2-dimethyl-4,4a,6,8a-tetrahydro-3H-pyrano[2,3-e]oxasilin-4-yl]butanoate?
The canonical SMILES for 2-[(4R,4aR,6S,8aS)-6-ethoxy-2,2-dimethyl-4,4a,6,8a-tetrahydro-3H-pyrano[2,3-e]oxasilin-4-yl]butanoate is CCO[C@@H]1C=C[C@@H]2O[Si](C)(C)C[C@H](C(CC)C(=O)[O-])[C@H]2O1.
What is the InChIKey of 2-[(4R,4aR,6S,8aS)-6-ethoxy-2,2-dimethyl-4,4a,6,8a-tetrahydro-3H-pyrano[2,3-e]oxasilin-4-yl]butanoate?
The InChIKey is WWTYNTINRPGAIV-HOXDRQDXSA-M. The full InChI is InChI=1S/C15H26O5Si/c1-5-10(15(16)17)11-9-21(3,4)20-12-7-8-13(18-6-2)19-14(11)12/h7-8,10-14H,5-6,9H2,1-4H3,(H,16,17)/p-1/t10?,11-,12+,13+,14-/m1/s1.
What are the key properties of 2-[(4R,4aR,6S,8aS)-6-ethoxy-2,2-dimethyl-4,4a,6,8a-tetrahydro-3H-pyrano[2,3-e]oxasilin-4-yl]butanoate?
2-[(4R,4aR,6S,8aS)-6-ethoxy-2,2-dimethyl-4,4a,6,8a-tetrahydro-3H-pyrano[2,3-e]oxasilin-4-yl]butanoate has a molecular weight of 313.45 g/mol, XLogP of 1.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,4aR,6S,8aS)-6-ethoxy-2,2-dimethyl-4,4a,6,8a-tetrahydro-3H-pyrano[2,3-e]oxasilin-4-yl]butanoate is sourced from PubChem (CID 57360712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).